USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=17 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 31 CYS SG : rot 130:sc= -0.567 USER MOD Set 1.2: A 34 CYS SG : rot -103:sc= -2.09 USER MOD Set 1.3: A 55 CYS SG : rot 144:sc= 1.23 USER MOD Set 1.4: A 57 HIS :FLIP no HD1:sc= -0.438 F(o=-5.2,f=-2.2) USER MOD Set 1.5: A 58 CYS SG : rot -52:sc= -0.382 USER MOD Set 2.1: A 29 GLN : amide:sc= -0.251 K(o=-0.8,f=-5.9!) USER MOD Set 2.2: A 64 HIS :FLIP no HD1:sc= -0.548 F(o=-3.7,f=-0.8) USER MOD Set 3.1: A 18 CYS SG : rot -155:sc= 0.319 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -1.28 USER MOD Set 3.3: A 39 HIS : no HE2:sc= -1.55! C(o=-4.4!,f=-12!) USER MOD Set 3.4: A 42 CYS SG : rot 155:sc= -1.92! USER MOD Single : A 19 ASN : amide:sc= -0.145 K(o=-0.14,f=-0.88) USER MOD Single : A 22 HIS : no HD1:sc= -0.0952 X(o=-0.095,f=0.0098) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.223 K(o=-0.22,f=-2.3!) USER MOD Single : A 30 SER OG : rot 180:sc= -0.139 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -106:sc= -1.42 (180deg=-3.61) 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= 0 X(o=0,f=0) USER MOD Single : A 59 ASN :FLIP amide:sc= -1.26 F(o=-2.8!,f=-1.3) 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 -11.952 -4.759 1.490 1.00 0.00 N ATOM 215 CA ILE A 17 -11.502 -4.466 2.845 1.00 0.00 C ATOM 216 C ILE A 17 -9.986 -4.314 2.900 1.00 0.00 C ATOM 217 O ILE A 17 -9.253 -5.047 2.235 1.00 0.00 O ATOM 218 CB ILE A 17 -11.933 -5.568 3.832 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.457 -5.695 3.854 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.400 -5.268 5.225 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.172 -4.374 4.030 1.00 0.00 C ATOM 0 HA ILE A 17 -11.970 -3.526 3.136 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.513 -6.518 3.500 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.788 -6.157 2.924 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.746 -6.366 4.663 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.712 -6.055 5.911 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.311 -5.223 5.196 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.794 -4.311 5.567 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.249 -4.541 4.036 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.870 -3.920 4.974 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.913 -3.708 3.207 1.00 0.00 H new ATOM 233 N CYS A 18 -9.521 -3.359 3.699 1.00 0.00 N ATOM 234 CA CYS A 18 -8.092 -3.111 3.843 1.00 0.00 C ATOM 235 C CYS A 18 -7.378 -4.343 4.390 1.00 0.00 C ATOM 236 O CYS A 18 -8.015 -5.280 4.871 1.00 0.00 O ATOM 237 CB CYS A 18 -7.852 -1.916 4.768 1.00 0.00 C ATOM 238 SG CYS A 18 -6.161 -1.242 4.688 1.00 0.00 S ATOM 0 H CYS A 18 -10.114 -2.744 4.257 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.686 -2.886 2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.559 -1.126 4.514 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.064 -2.216 5.794 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.882 -0.635 5.804 1.00 0.00 H new ATOM 243 N ASN A 19 -6.051 -4.335 4.313 1.00 0.00 N ATOM 244 CA ASN A 19 -5.250 -5.452 4.800 1.00 0.00 C ATOM 245 C ASN A 19 -4.441 -5.047 6.028 1.00 0.00 C ATOM 246 O ASN A 19 -3.868 -5.894 6.714 1.00 0.00 O ATOM 247 CB ASN A 19 -4.312 -5.952 3.700 1.00 0.00 C ATOM 248 CG ASN A 19 -3.912 -7.402 3.895 1.00 0.00 C ATOM 249 OD1 ASN A 19 -3.032 -7.712 4.698 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.559 -8.298 3.159 1.00 0.00 N ATOM 0 H ASN A 19 -5.508 -3.567 3.918 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.929 -6.257 5.083 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.800 -5.840 2.732 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.417 -5.331 3.680 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.333 -9.289 3.247 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.282 -7.995 2.506 1.00 0.00 H new ATOM 257 N ILE A 20 -4.401 -3.747 6.300 1.00 0.00 N ATOM 258 CA ILE A 20 -3.664 -3.230 7.447 1.00 0.00 C ATOM 259 C ILE A 20 -4.600 -2.935 8.614 1.00 0.00 C ATOM 260 O ILE A 20 -4.358 -3.366 9.742 1.00 0.00 O ATOM 261 CB ILE A 20 -2.891 -1.947 7.087 1.00 0.00 C ATOM 262 CG1 ILE A 20 -1.901 -2.223 5.953 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.166 -1.405 8.310 1.00 0.00 C ATOM 264 CD1 ILE A 20 -0.906 -3.317 6.272 1.00 0.00 C ATOM 0 H ILE A 20 -4.870 -3.033 5.742 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.954 -4.003 7.740 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.603 -1.195 6.747 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.456 -2.498 5.056 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.359 -1.306 5.724 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.624 -0.498 8.040 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.891 -1.175 9.091 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.462 -2.152 8.677 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.236 -3.458 5.424 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.325 -3.036 7.150 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.439 -4.246 6.472 1.00 0.00 H new ATOM 276 N CYS A 21 -5.670 -2.199 8.336 1.00 0.00 N ATOM 277 CA CYS A 21 -6.645 -1.847 9.362 1.00 0.00 C ATOM 278 C CYS A 21 -7.926 -2.659 9.196 1.00 0.00 C ATOM 279 O CYS A 21 -8.771 -2.696 10.091 1.00 0.00 O ATOM 280 CB CYS A 21 -6.963 -0.352 9.301 1.00 0.00 C ATOM 281 SG CYS A 21 -7.891 0.150 7.816 1.00 0.00 S ATOM 0 H CYS A 21 -5.885 -1.834 7.408 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.212 -2.080 10.335 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.537 -0.077 10.186 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.029 0.209 9.340 1.00 0.00 H new ATOM 0 HG CYS A 21 -8.114 1.430 7.856 1.00 0.00 H new ATOM 286 N HIS A 22 -8.064 -3.309 8.044 1.00 0.00 N ATOM 287 CA HIS A 22 -9.242 -4.121 7.760 1.00 0.00 C ATOM 288 C HIS A 22 -10.510 -3.273 7.805 1.00 0.00 C ATOM 289 O HIS A 22 -11.545 -3.713 8.306 1.00 0.00 O ATOM 290 CB HIS A 22 -9.348 -5.271 8.762 1.00 0.00 C ATOM 291 CG HIS A 22 -8.116 -6.120 8.832 1.00 0.00 C ATOM 292 ND1 HIS A 22 -7.691 -6.735 9.991 1.00 0.00 N ATOM 293 CD2 HIS A 22 -7.217 -6.456 7.877 1.00 0.00 C ATOM 294 CE1 HIS A 22 -6.582 -7.411 9.746 1.00 0.00 C ATOM 295 NE2 HIS A 22 -6.274 -7.259 8.471 1.00 0.00 N ATOM 0 H HIS A 22 -7.375 -3.289 7.292 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.136 -4.532 6.756 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.554 -4.862 9.751 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.197 -5.899 8.493 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.237 -6.150 6.842 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.023 -7.989 10.466 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -5.467 -7.671 8.003 1.00 0.00 H new ATOM 303 N SER A 23 -10.421 -2.056 7.278 1.00 0.00 N ATOM 304 CA SER A 23 -11.559 -1.145 7.262 1.00 0.00 C ATOM 305 C SER A 23 -12.051 -0.915 5.836 1.00 0.00 C ATOM 306 O SER A 23 -11.274 -0.973 4.882 1.00 0.00 O ATOM 307 CB SER A 23 -11.180 0.191 7.905 1.00 0.00 C ATOM 308 OG SER A 23 -12.304 0.798 8.519 1.00 0.00 O ATOM 0 H SER A 23 -9.572 -1.678 6.856 1.00 0.00 H new ATOM 0 HA SER A 23 -12.365 -1.601 7.837 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.398 0.032 8.647 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.770 0.859 7.148 1.00 0.00 H new ATOM 0 HG SER A 23 -12.036 1.649 8.924 1.00 0.00 H new ATOM 314 N LEU A 24 -13.346 -0.653 5.699 1.00 0.00 N ATOM 315 CA LEU A 24 -13.943 -0.413 4.390 1.00 0.00 C ATOM 316 C LEU A 24 -13.278 0.771 3.696 1.00 0.00 C ATOM 317 O LEU A 24 -13.224 1.874 4.241 1.00 0.00 O ATOM 318 CB LEU A 24 -15.445 -0.158 4.531 1.00 0.00 C ATOM 319 CG LEU A 24 -16.307 -0.541 3.328 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.898 0.260 2.102 1.00 0.00 C ATOM 321 CD2 LEU A 24 -16.204 -2.034 3.052 1.00 0.00 C ATOM 0 H LEU A 24 -14.003 -0.601 6.478 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.787 -1.302 3.779 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.806 -0.707 5.401 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.595 0.902 4.738 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.346 -0.306 3.560 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.522 -0.026 1.256 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -16.025 1.324 2.303 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.853 0.057 1.867 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.824 -2.289 2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -15.167 -2.294 2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.547 -2.590 3.924 1.00 0.00 H new ATOM 333 N LEU A 25 -12.774 0.536 2.490 1.00 0.00 N ATOM 334 CA LEU A 25 -12.113 1.584 1.719 1.00 0.00 C ATOM 335 C LEU A 25 -12.747 1.727 0.339 1.00 0.00 C ATOM 336 O LEU A 25 -13.644 0.965 -0.024 1.00 0.00 O ATOM 337 CB LEU A 25 -10.621 1.277 1.578 1.00 0.00 C ATOM 338 CG LEU A 25 -10.270 -0.104 1.022 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.673 -0.210 -0.440 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.783 -0.383 1.189 1.00 0.00 C ATOM 0 H LEU A 25 -12.810 -0.371 2.024 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.235 2.526 2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.175 2.032 0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.155 1.382 2.558 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.826 -0.853 1.585 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.415 -1.199 -0.818 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.748 -0.055 -0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.145 0.548 -1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.551 -1.370 0.788 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.209 0.372 0.652 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.523 -0.351 2.247 1.00 0.00 H new ATOM 352 N ILE A 26 -12.274 2.705 -0.425 1.00 0.00 N ATOM 353 CA ILE A 26 -12.793 2.946 -1.766 1.00 0.00 C ATOM 354 C ILE A 26 -11.660 3.073 -2.779 1.00 0.00 C ATOM 355 O ILE A 26 -11.608 2.333 -3.761 1.00 0.00 O ATOM 356 CB ILE A 26 -13.657 4.220 -1.816 1.00 0.00 C ATOM 357 CG1 ILE A 26 -14.835 4.101 -0.847 1.00 0.00 C ATOM 358 CG2 ILE A 26 -14.152 4.469 -3.232 1.00 0.00 C ATOM 359 CD1 ILE A 26 -15.304 5.432 -0.301 1.00 0.00 C ATOM 0 H ILE A 26 -11.532 3.344 -0.139 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.413 2.087 -2.023 1.00 0.00 H new ATOM 0 HB ILE A 26 -13.045 5.069 -1.512 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -15.666 3.613 -1.356 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -14.548 3.457 -0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -14.761 5.373 -3.251 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.299 4.592 -3.899 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -14.751 3.621 -3.562 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -16.141 5.272 0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -14.487 5.913 0.237 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -15.622 6.071 -1.124 1.00 0.00 H new ATOM 371 N GLN A 27 -10.756 4.015 -2.531 1.00 0.00 N ATOM 372 CA GLN A 27 -9.623 4.238 -3.422 1.00 0.00 C ATOM 373 C GLN A 27 -8.304 4.122 -2.665 1.00 0.00 C ATOM 374 O GLN A 27 -8.206 4.518 -1.504 1.00 0.00 O ATOM 375 CB GLN A 27 -9.727 5.615 -4.080 1.00 0.00 C ATOM 376 CG GLN A 27 -8.771 5.807 -5.245 1.00 0.00 C ATOM 377 CD GLN A 27 -9.315 6.754 -6.297 1.00 0.00 C ATOM 378 OE1 GLN A 27 -10.508 7.056 -6.319 1.00 0.00 O ATOM 379 NE2 GLN A 27 -8.440 7.228 -7.176 1.00 0.00 N ATOM 0 H GLN A 27 -10.786 4.635 -1.722 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.646 3.471 -4.196 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.748 5.765 -4.431 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.532 6.382 -3.331 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.822 6.192 -4.872 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.565 4.840 -5.704 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.460 6.951 -7.120 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.748 7.869 -7.907 1.00 0.00 H new ATOM 388 N GLY A 28 -7.291 3.575 -3.330 1.00 0.00 N ATOM 389 CA GLY A 28 -5.992 3.416 -2.704 1.00 0.00 C ATOM 390 C GLY A 28 -5.053 2.556 -3.526 1.00 0.00 C ATOM 391 O GLY A 28 -4.979 2.699 -4.746 1.00 0.00 O ATOM 0 H GLY A 28 -7.347 3.239 -4.291 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.542 4.397 -2.553 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.120 2.969 -1.718 1.00 0.00 H new ATOM 395 N GLN A 29 -4.333 1.661 -2.857 1.00 0.00 N ATOM 396 CA GLN A 29 -3.392 0.777 -3.535 1.00 0.00 C ATOM 397 C GLN A 29 -3.879 -0.668 -3.496 1.00 0.00 C ATOM 398 O GLN A 29 -4.639 -1.054 -2.608 1.00 0.00 O ATOM 399 CB GLN A 29 -2.009 0.879 -2.890 1.00 0.00 C ATOM 400 CG GLN A 29 -1.587 2.305 -2.577 1.00 0.00 C ATOM 401 CD GLN A 29 -1.139 3.066 -3.809 1.00 0.00 C ATOM 402 OE1 GLN A 29 -1.704 2.906 -4.891 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.118 3.899 -3.652 1.00 0.00 N ATOM 0 H GLN A 29 -4.383 1.529 -1.847 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.323 1.090 -4.577 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.003 0.297 -1.969 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.273 0.429 -3.556 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.420 2.832 -2.112 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.775 2.288 -1.850 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.321 4.001 -2.737 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.228 4.437 -4.446 1.00 0.00 H new ATOM 412 N SER A 30 -3.436 -1.463 -4.465 1.00 0.00 N ATOM 413 CA SER A 30 -3.830 -2.864 -4.544 1.00 0.00 C ATOM 414 C SER A 30 -2.683 -3.722 -5.070 1.00 0.00 C ATOM 415 O SER A 30 -1.736 -3.213 -5.670 1.00 0.00 O ATOM 416 CB SER A 30 -5.055 -3.022 -5.447 1.00 0.00 C ATOM 417 OG SER A 30 -5.369 -4.389 -5.647 1.00 0.00 O ATOM 0 H SER A 30 -2.804 -1.160 -5.206 1.00 0.00 H new ATOM 0 HA SER A 30 -4.083 -3.201 -3.539 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.908 -2.511 -5.000 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.866 -2.545 -6.409 1.00 0.00 H new ATOM 0 HG SER A 30 -6.156 -4.462 -6.226 1.00 0.00 H new ATOM 423 N CYS A 31 -2.776 -5.028 -4.841 1.00 0.00 N ATOM 424 CA CYS A 31 -1.747 -5.959 -5.290 1.00 0.00 C ATOM 425 C CYS A 31 -2.258 -6.819 -6.442 1.00 0.00 C ATOM 426 O CYS A 31 -3.359 -7.365 -6.381 1.00 0.00 O ATOM 427 CB CYS A 31 -1.298 -6.852 -4.132 1.00 0.00 C ATOM 428 SG CYS A 31 0.086 -7.963 -4.544 1.00 0.00 S ATOM 0 H CYS A 31 -3.554 -5.466 -4.347 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.895 -5.378 -5.643 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.006 -6.221 -3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.145 -7.452 -3.800 1.00 0.00 H new ATOM 0 HG CYS A 31 1.013 -7.856 -3.639 1.00 0.00 H new ATOM 433 N GLU A 32 -1.449 -6.933 -7.491 1.00 0.00 N ATOM 434 CA GLU A 32 -1.820 -7.726 -8.657 1.00 0.00 C ATOM 435 C GLU A 32 -1.435 -9.190 -8.464 1.00 0.00 C ATOM 436 O GLU A 32 -1.879 -10.065 -9.209 1.00 0.00 O ATOM 437 CB GLU A 32 -1.146 -7.172 -9.914 1.00 0.00 C ATOM 438 CG GLU A 32 0.370 -7.264 -9.883 1.00 0.00 C ATOM 439 CD GLU A 32 0.889 -8.551 -10.493 1.00 0.00 C ATOM 440 OE1 GLU A 32 0.281 -9.030 -11.473 1.00 0.00 O ATOM 441 OE2 GLU A 32 1.903 -9.080 -9.991 1.00 0.00 O ATOM 0 H GLU A 32 -0.534 -6.487 -7.557 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.902 -7.665 -8.776 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.517 -7.714 -10.784 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.436 -6.129 -10.042 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.793 -6.415 -10.421 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.714 -7.191 -8.851 1.00 0.00 H new ATOM 448 N THR A 33 -0.604 -9.450 -7.459 1.00 0.00 N ATOM 449 CA THR A 33 -0.157 -10.807 -7.168 1.00 0.00 C ATOM 450 C THR A 33 -1.280 -11.636 -6.556 1.00 0.00 C ATOM 451 O THR A 33 -1.668 -12.672 -7.098 1.00 0.00 O ATOM 452 CB THR A 33 1.048 -10.807 -6.209 1.00 0.00 C ATOM 453 OG1 THR A 33 2.116 -10.032 -6.765 1.00 0.00 O ATOM 454 CG2 THR A 33 1.529 -12.226 -5.945 1.00 0.00 C ATOM 0 H THR A 33 -0.227 -8.739 -6.833 1.00 0.00 H new ATOM 0 HA THR A 33 0.143 -11.252 -8.117 1.00 0.00 H new ATOM 0 HB THR A 33 0.732 -10.365 -5.264 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.878 -10.036 -6.149 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.381 -12.201 -5.265 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.723 -12.806 -5.496 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.829 -12.689 -6.885 1.00 0.00 H new ATOM 462 N CYS A 34 -1.800 -11.175 -5.423 1.00 0.00 N ATOM 463 CA CYS A 34 -2.879 -11.874 -4.736 1.00 0.00 C ATOM 464 C CYS A 34 -4.204 -11.140 -4.916 1.00 0.00 C ATOM 465 O CYS A 34 -5.216 -11.742 -5.273 1.00 0.00 O ATOM 466 CB CYS A 34 -2.558 -12.013 -3.247 1.00 0.00 C ATOM 467 SG CYS A 34 -2.194 -10.434 -2.415 1.00 0.00 S ATOM 0 H CYS A 34 -1.491 -10.320 -4.961 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.972 -12.867 -5.175 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.402 -12.489 -2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.702 -12.678 -3.131 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.912 -10.325 -2.232 1.00 0.00 H new ATOM 472 N GLY A 35 -4.189 -9.834 -4.667 1.00 0.00 N ATOM 473 CA GLY A 35 -5.395 -9.038 -4.807 1.00 0.00 C ATOM 474 C GLY A 35 -5.892 -8.500 -3.480 1.00 0.00 C ATOM 475 O GLY A 35 -6.885 -8.986 -2.939 1.00 0.00 O ATOM 0 H GLY A 35 -3.364 -9.313 -4.371 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.201 -8.205 -5.483 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.176 -9.645 -5.265 1.00 0.00 H new ATOM 479 N ILE A 36 -5.199 -7.495 -2.954 1.00 0.00 N ATOM 480 CA ILE A 36 -5.576 -6.892 -1.682 1.00 0.00 C ATOM 481 C ILE A 36 -5.389 -5.378 -1.715 1.00 0.00 C ATOM 482 O ILE A 36 -4.372 -4.878 -2.197 1.00 0.00 O ATOM 483 CB ILE A 36 -4.753 -7.474 -0.518 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.276 -7.110 -0.676 1.00 0.00 C ATOM 485 CG2 ILE A 36 -4.929 -8.984 -0.448 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.890 -5.829 0.029 1.00 0.00 C ATOM 0 H ILE A 36 -4.374 -7.082 -3.389 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.629 -7.123 -1.523 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.115 -7.042 0.415 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.666 -7.926 -0.289 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.045 -7.015 -1.737 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.341 -9.381 0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.981 -9.221 -0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.591 -9.433 -1.382 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.829 -5.634 -0.126 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.474 -5.002 -0.374 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.089 -5.927 1.096 1.00 0.00 H new ATOM 498 N ARG A 37 -6.376 -4.655 -1.198 1.00 0.00 N ATOM 499 CA ARG A 37 -6.321 -3.198 -1.167 1.00 0.00 C ATOM 500 C ARG A 37 -5.793 -2.702 0.176 1.00 0.00 C ATOM 501 O ARG A 37 -5.958 -3.363 1.201 1.00 0.00 O ATOM 502 CB ARG A 37 -7.707 -2.608 -1.431 1.00 0.00 C ATOM 503 CG ARG A 37 -8.163 -2.746 -2.875 1.00 0.00 C ATOM 504 CD ARG A 37 -9.258 -1.747 -3.211 1.00 0.00 C ATOM 505 NE ARG A 37 -9.344 -1.491 -4.647 1.00 0.00 N ATOM 506 CZ ARG A 37 -10.442 -1.051 -5.250 1.00 0.00 C ATOM 507 NH1 ARG A 37 -11.541 -0.818 -4.547 1.00 0.00 N ATOM 508 NH2 ARG A 37 -10.442 -0.842 -6.561 1.00 0.00 N ATOM 0 H ARG A 37 -7.224 -5.054 -0.795 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.638 -2.869 -1.950 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.431 -3.099 -0.782 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.701 -1.552 -1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.314 -2.595 -3.542 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.527 -3.759 -3.047 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.216 -2.124 -2.852 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.068 -0.811 -2.687 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.515 -1.660 -5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -11.545 -0.977 -3.539 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.383 -0.480 -5.014 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.598 -1.019 -7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.286 -0.504 -7.024 1.00 0.00 H new ATOM 522 N MET A 38 -5.156 -1.536 0.162 1.00 0.00 N ATOM 523 CA MET A 38 -4.605 -0.952 1.379 1.00 0.00 C ATOM 524 C MET A 38 -4.684 0.571 1.335 1.00 0.00 C ATOM 525 O MET A 38 -4.329 1.193 0.334 1.00 0.00 O ATOM 526 CB MET A 38 -3.152 -1.393 1.569 1.00 0.00 C ATOM 527 CG MET A 38 -2.999 -2.881 1.837 1.00 0.00 C ATOM 528 SD MET A 38 -1.386 -3.515 1.338 1.00 0.00 S ATOM 529 CE MET A 38 -0.308 -2.598 2.436 1.00 0.00 C ATOM 0 H MET A 38 -5.009 -0.977 -0.678 1.00 0.00 H new ATOM 0 HA MET A 38 -5.198 -1.305 2.223 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.582 -1.132 0.677 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.717 -0.836 2.399 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.147 -3.072 2.900 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.779 -3.424 1.304 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.210 -1.822 1.873 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.900 -2.138 3.227 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.423 -3.275 2.878 1.00 0.00 H new ATOM 539 N HIS A 39 -5.153 1.166 2.428 1.00 0.00 N ATOM 540 CA HIS A 39 -5.279 2.617 2.514 1.00 0.00 C ATOM 541 C HIS A 39 -3.943 3.296 2.226 1.00 0.00 C ATOM 542 O HIS A 39 -2.892 2.654 2.242 1.00 0.00 O ATOM 543 CB HIS A 39 -5.784 3.025 3.898 1.00 0.00 C ATOM 544 CG HIS A 39 -7.239 2.741 4.112 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.701 1.590 4.715 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.338 3.467 3.801 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.021 1.620 4.764 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.432 2.749 4.217 1.00 0.00 N ATOM 0 H HIS A 39 -5.452 0.666 3.265 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.000 2.940 1.763 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.204 2.500 4.657 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.605 4.091 4.041 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -7.115 0.833 5.068 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.352 4.432 3.316 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.656 0.852 5.181 1.00 0.00 H new ATOM 556 N LEU A 40 -3.992 4.597 1.963 1.00 0.00 N ATOM 557 CA LEU A 40 -2.785 5.364 1.671 1.00 0.00 C ATOM 558 C LEU A 40 -1.817 5.325 2.849 1.00 0.00 C ATOM 559 O LEU A 40 -0.665 4.908 2.724 1.00 0.00 O ATOM 560 CB LEU A 40 -3.146 6.813 1.341 1.00 0.00 C ATOM 561 CG LEU A 40 -3.339 7.136 -0.141 1.00 0.00 C ATOM 562 CD1 LEU A 40 -1.998 7.171 -0.859 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.267 6.121 -0.792 1.00 0.00 C ATOM 0 H LEU A 40 -4.853 5.143 1.946 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.296 4.912 0.808 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.064 7.067 1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.362 7.460 1.734 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.797 8.122 -0.221 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.155 7.402 -1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.365 7.936 -0.410 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.512 6.200 -0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.393 6.367 -1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -3.837 5.124 -0.701 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.237 6.144 -0.296 1.00 0.00 H new ATOM 575 N PRO A 41 -2.293 5.768 4.022 1.00 0.00 N ATOM 576 CA PRO A 41 -1.487 5.791 5.246 1.00 0.00 C ATOM 577 C PRO A 41 -1.201 4.391 5.779 1.00 0.00 C ATOM 578 O PRO A 41 -0.343 4.207 6.642 1.00 0.00 O ATOM 579 CB PRO A 41 -2.360 6.570 6.232 1.00 0.00 C ATOM 580 CG PRO A 41 -3.753 6.373 5.742 1.00 0.00 C ATOM 581 CD PRO A 41 -3.656 6.279 4.244 1.00 0.00 C ATOM 0 HA PRO A 41 -0.507 6.237 5.079 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.241 6.195 7.248 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.092 7.626 6.249 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.190 5.467 6.162 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.393 7.204 6.040 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.409 5.606 3.834 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.804 7.249 3.770 1.00 0.00 H new ATOM 589 N CYS A 42 -1.926 3.406 5.259 1.00 0.00 N ATOM 590 CA CYS A 42 -1.751 2.022 5.681 1.00 0.00 C ATOM 591 C CYS A 42 -0.644 1.344 4.879 1.00 0.00 C ATOM 592 O CYS A 42 0.052 0.462 5.384 1.00 0.00 O ATOM 593 CB CYS A 42 -3.061 1.247 5.519 1.00 0.00 C ATOM 594 SG CYS A 42 -4.291 1.588 6.818 1.00 0.00 S ATOM 0 H CYS A 42 -2.641 3.541 4.544 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.465 2.023 6.733 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.496 1.488 4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.841 0.179 5.513 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.484 1.350 6.359 1.00 0.00 H new ATOM 599 N VAL A 43 -0.486 1.762 3.628 1.00 0.00 N ATOM 600 CA VAL A 43 0.536 1.197 2.756 1.00 0.00 C ATOM 601 C VAL A 43 1.921 1.717 3.124 1.00 0.00 C ATOM 602 O VAL A 43 2.885 0.955 3.189 1.00 0.00 O ATOM 603 CB VAL A 43 0.255 1.521 1.276 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.391 1.025 0.395 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.072 0.916 0.842 1.00 0.00 C ATOM 0 H VAL A 43 -1.053 2.491 3.195 1.00 0.00 H new ATOM 0 HA VAL A 43 0.507 0.116 2.895 1.00 0.00 H new ATOM 0 HB VAL A 43 0.189 2.603 1.165 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.174 1.263 -0.646 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.321 1.510 0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.493 -0.054 0.507 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.255 1.154 -0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.037 -0.166 0.967 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.876 1.326 1.453 1.00 0.00 H new ATOM 615 N ALA A 44 2.013 3.021 3.364 1.00 0.00 N ATOM 616 CA ALA A 44 3.279 3.644 3.729 1.00 0.00 C ATOM 617 C ALA A 44 3.679 3.281 5.155 1.00 0.00 C ATOM 618 O ALA A 44 4.795 2.823 5.401 1.00 0.00 O ATOM 619 CB ALA A 44 3.189 5.154 3.572 1.00 0.00 C ATOM 0 H ALA A 44 1.225 3.667 3.312 1.00 0.00 H new ATOM 0 HA ALA A 44 4.049 3.265 3.056 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.142 5.606 3.848 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.958 5.399 2.535 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.403 5.541 4.220 1.00 0.00 H new ATOM 625 N LYS A 45 2.761 3.489 6.093 1.00 0.00 N ATOM 626 CA LYS A 45 3.016 3.183 7.495 1.00 0.00 C ATOM 627 C LYS A 45 3.443 1.729 7.666 1.00 0.00 C ATOM 628 O LYS A 45 4.009 1.355 8.694 1.00 0.00 O ATOM 629 CB LYS A 45 1.767 3.461 8.335 1.00 0.00 C ATOM 630 CG LYS A 45 2.033 3.485 9.830 1.00 0.00 C ATOM 631 CD LYS A 45 2.537 4.845 10.286 1.00 0.00 C ATOM 632 CE LYS A 45 3.139 4.777 11.681 1.00 0.00 C ATOM 633 NZ LYS A 45 3.319 6.131 12.273 1.00 0.00 N ATOM 0 H LYS A 45 1.833 3.869 5.907 1.00 0.00 H new ATOM 0 HA LYS A 45 3.828 3.824 7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.343 4.419 8.034 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.018 2.699 8.120 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.118 3.236 10.367 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.768 2.721 10.082 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.285 5.211 9.583 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.715 5.560 10.278 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.494 4.181 12.326 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.102 4.269 11.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.732 6.042 13.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.955 6.692 11.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.396 6.606 12.339 1.00 0.00 H new ATOM 647 N TYR A 46 3.170 0.914 6.654 1.00 0.00 N ATOM 648 CA TYR A 46 3.526 -0.500 6.693 1.00 0.00 C ATOM 649 C TYR A 46 4.890 -0.736 6.054 1.00 0.00 C ATOM 650 O TYR A 46 5.585 -1.697 6.383 1.00 0.00 O ATOM 651 CB TYR A 46 2.463 -1.334 5.976 1.00 0.00 C ATOM 652 CG TYR A 46 2.511 -2.805 6.324 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.356 -3.234 7.636 1.00 0.00 C ATOM 654 CD2 TYR A 46 2.712 -3.765 5.340 1.00 0.00 C ATOM 655 CE1 TYR A 46 2.401 -4.576 7.959 1.00 0.00 C ATOM 656 CE2 TYR A 46 2.756 -5.110 5.653 1.00 0.00 C ATOM 657 CZ TYR A 46 2.601 -5.511 6.964 1.00 0.00 C ATOM 658 OH TYR A 46 2.644 -6.849 7.281 1.00 0.00 O ATOM 0 H TYR A 46 2.703 1.208 5.796 1.00 0.00 H new ATOM 0 HA TYR A 46 3.577 -0.808 7.737 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.477 -0.942 6.225 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.589 -1.220 4.899 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.198 -2.505 8.417 1.00 0.00 H new ATOM 0 HD2 TYR A 46 2.836 -3.455 4.313 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.280 -4.892 8.985 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.911 -5.844 4.876 1.00 0.00 H new ATOM 0 HH TYR A 46 2.791 -7.374 6.466 1.00 0.00 H new ATOM 668 N PHE A 47 5.268 0.149 5.137 1.00 0.00 N ATOM 669 CA PHE A 47 6.550 0.037 4.450 1.00 0.00 C ATOM 670 C PHE A 47 7.545 1.063 4.985 1.00 0.00 C ATOM 671 O PHE A 47 8.621 1.252 4.419 1.00 0.00 O ATOM 672 CB PHE A 47 6.363 0.230 2.943 1.00 0.00 C ATOM 673 CG PHE A 47 5.378 -0.727 2.334 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.333 -2.050 2.745 1.00 0.00 C ATOM 675 CD2 PHE A 47 4.498 -0.304 1.351 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.428 -2.933 2.187 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.591 -1.183 0.790 1.00 0.00 C ATOM 678 CZ PHE A 47 3.556 -2.499 1.207 1.00 0.00 C ATOM 0 H PHE A 47 4.705 0.951 4.853 1.00 0.00 H new ATOM 0 HA PHE A 47 6.948 -0.961 4.636 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.030 1.251 2.754 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.327 0.112 2.447 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.013 -2.395 3.510 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.521 0.724 1.020 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.402 -3.961 2.517 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.909 -0.841 0.025 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.849 -3.187 0.768 1.00 0.00 H new ATOM 688 N GLN A 48 7.176 1.722 6.079 1.00 0.00 N ATOM 689 CA GLN A 48 8.035 2.729 6.690 1.00 0.00 C ATOM 690 C GLN A 48 9.297 2.093 7.262 1.00 0.00 C ATOM 691 O GLN A 48 9.262 0.976 7.778 1.00 0.00 O ATOM 692 CB GLN A 48 7.280 3.472 7.793 1.00 0.00 C ATOM 693 CG GLN A 48 7.646 4.944 7.895 1.00 0.00 C ATOM 694 CD GLN A 48 7.519 5.481 9.307 1.00 0.00 C ATOM 695 OE1 GLN A 48 6.509 6.089 9.664 1.00 0.00 O ATOM 696 NE2 GLN A 48 8.545 5.258 10.120 1.00 0.00 N ATOM 0 H GLN A 48 6.288 1.577 6.560 1.00 0.00 H new ATOM 0 HA GLN A 48 8.326 3.439 5.916 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.209 3.384 7.611 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.482 2.989 8.749 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.670 5.085 7.548 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.002 5.521 7.232 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.362 4.750 9.782 1.00 0.00 H new ATOM 0 HE22 GLN A 48 8.516 5.595 11.082 1.00 0.00 H new ATOM 755 N PRO A 53 9.298 -2.701 -0.566 1.00 0.00 N ATOM 756 CA PRO A 53 8.044 -3.045 0.111 1.00 0.00 C ATOM 757 C PRO A 53 7.739 -4.538 0.042 1.00 0.00 C ATOM 758 O PRO A 53 8.436 -5.292 -0.637 1.00 0.00 O ATOM 759 CB PRO A 53 6.992 -2.248 -0.663 1.00 0.00 C ATOM 760 CG PRO A 53 7.586 -2.050 -2.015 1.00 0.00 C ATOM 761 CD PRO A 53 9.070 -1.935 -1.803 1.00 0.00 C ATOM 0 HA PRO A 53 8.078 -2.811 1.175 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.048 -2.790 -0.721 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.783 -1.294 -0.179 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.349 -2.887 -2.672 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.189 -1.152 -2.488 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.629 -2.350 -2.642 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.381 -0.896 -1.695 1.00 0.00 H new ATOM 769 N ARG A 54 6.693 -4.957 0.747 1.00 0.00 N ATOM 770 CA ARG A 54 6.296 -6.359 0.765 1.00 0.00 C ATOM 771 C ARG A 54 4.806 -6.499 1.061 1.00 0.00 C ATOM 772 O ARG A 54 4.335 -6.114 2.132 1.00 0.00 O ATOM 773 CB ARG A 54 7.108 -7.127 1.810 1.00 0.00 C ATOM 774 CG ARG A 54 8.570 -7.307 1.434 1.00 0.00 C ATOM 775 CD ARG A 54 9.448 -6.253 2.089 1.00 0.00 C ATOM 776 NE ARG A 54 10.864 -6.608 2.033 1.00 0.00 N ATOM 777 CZ ARG A 54 11.463 -7.383 2.929 1.00 0.00 C ATOM 778 NH1 ARG A 54 10.774 -7.883 3.945 1.00 0.00 N ATOM 779 NH2 ARG A 54 12.755 -7.661 2.809 1.00 0.00 N ATOM 0 H ARG A 54 6.105 -4.345 1.313 1.00 0.00 H new ATOM 0 HA ARG A 54 6.494 -6.779 -0.221 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.049 -6.600 2.763 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.657 -8.108 1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.905 -8.299 1.736 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.678 -7.250 0.351 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.295 -5.294 1.593 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.147 -6.126 3.129 1.00 0.00 H new ATOM 0 HE ARG A 54 11.423 -6.240 1.263 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.780 -7.673 4.040 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.237 -8.478 4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.288 -7.279 2.028 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.215 -8.257 3.498 1.00 0.00 H new ATOM 793 N CYS A 55 4.068 -7.051 0.104 1.00 0.00 N ATOM 794 CA CYS A 55 2.631 -7.241 0.259 1.00 0.00 C ATOM 795 C CYS A 55 2.314 -7.939 1.579 1.00 0.00 C ATOM 796 O CYS A 55 2.858 -8.997 1.896 1.00 0.00 O ATOM 797 CB CYS A 55 2.074 -8.057 -0.909 1.00 0.00 C ATOM 798 SG CYS A 55 0.262 -8.249 -0.885 1.00 0.00 S ATOM 0 H CYS A 55 4.442 -7.375 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 55 2.158 -6.259 0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.366 -7.579 -1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.534 -9.045 -0.900 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.194 -8.215 -2.102 1.00 0.00 H new ATOM 803 N PRO A 56 1.413 -7.334 2.367 1.00 0.00 N ATOM 804 CA PRO A 56 1.002 -7.880 3.664 1.00 0.00 C ATOM 805 C PRO A 56 0.171 -9.150 3.521 1.00 0.00 C ATOM 806 O PRO A 56 -0.300 -9.710 4.512 1.00 0.00 O ATOM 807 CB PRO A 56 0.161 -6.755 4.272 1.00 0.00 C ATOM 808 CG PRO A 56 -0.350 -5.988 3.101 1.00 0.00 C ATOM 809 CD PRO A 56 0.725 -6.071 2.052 1.00 0.00 C ATOM 0 HA PRO A 56 1.858 -8.168 4.275 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.657 -7.153 4.872 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.760 -6.123 4.928 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.286 -6.411 2.735 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.553 -4.952 3.371 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.305 -6.082 1.046 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.404 -5.220 2.104 1.00 0.00 H new ATOM 817 N HIS A 57 -0.007 -9.600 2.283 1.00 0.00 N ATOM 818 CA HIS A 57 -0.782 -10.806 2.012 1.00 0.00 C ATOM 819 C HIS A 57 0.115 -11.919 1.479 1.00 0.00 C ATOM 820 O HIS A 57 0.319 -12.937 2.142 1.00 0.00 O ATOM 821 CB HIS A 57 -1.895 -10.507 1.007 1.00 0.00 C ATOM 822 CG HIS A 57 -2.814 -11.665 0.770 1.00 0.00 C ATOM 823 ND1 HIS A 57 -2.768 -12.658 -0.149 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -3.943 -11.898 1.527 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -3.857 -13.465 0.069 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.550 -12.985 1.086 1.00 0.00 N flip ATOM 0 H HIS A 57 0.375 -9.148 1.452 1.00 0.00 H new ATOM 0 HA HIS A 57 -1.228 -11.140 2.949 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.478 -9.658 1.365 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.447 -10.209 0.059 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.278 -11.287 2.352 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.107 -14.349 -0.499 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.408 -13.386 1.466 1.00 0.00 H new ATOM 834 N CYS A 58 0.647 -11.720 0.278 1.00 0.00 N ATOM 835 CA CYS A 58 1.521 -12.707 -0.345 1.00 0.00 C ATOM 836 C CYS A 58 2.964 -12.525 0.117 1.00 0.00 C ATOM 837 O CYS A 58 3.752 -13.469 0.110 1.00 0.00 O ATOM 838 CB CYS A 58 1.444 -12.597 -1.869 1.00 0.00 C ATOM 839 SG CYS A 58 1.780 -10.926 -2.512 1.00 0.00 S ATOM 0 H CYS A 58 0.488 -10.884 -0.284 1.00 0.00 H new ATOM 0 HA CYS A 58 1.183 -13.698 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.157 -13.294 -2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.451 -12.907 -2.195 1.00 0.00 H new ATOM 0 HG CYS A 58 1.027 -10.064 -1.895 1.00 0.00 H new ATOM 844 N ASN A 59 3.301 -11.304 0.519 1.00 0.00 N ATOM 845 CA ASN A 59 4.649 -10.998 0.984 1.00 0.00 C ATOM 846 C ASN A 59 5.682 -11.315 -0.093 1.00 0.00 C ATOM 847 O ASN A 59 6.728 -11.898 0.189 1.00 0.00 O ATOM 848 CB ASN A 59 4.963 -11.787 2.256 1.00 0.00 C ATOM 849 CG ASN A 59 6.243 -11.322 2.924 1.00 0.00 C ATOM 850 OD1 ASN A 59 6.365 -10.015 3.123 1.00 0.00 O flip ATOM 851 ND2 ASN A 59 7.111 -12.129 3.257 1.00 0.00 N flip ATOM 0 H ASN A 59 2.660 -10.511 0.532 1.00 0.00 H new ATOM 0 HA ASN A 59 4.697 -9.932 1.205 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.134 -11.687 2.956 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.048 -12.846 2.012 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.975 -13.125 3.084 1.00 0.00 H new ATOM 0 HD22 ASN A 59 7.967 -11.802 3.706 1.00 0.00 H new ATOM 858 N ASP A 60 5.380 -10.926 -1.327 1.00 0.00 N ATOM 859 CA ASP A 60 6.282 -11.166 -2.447 1.00 0.00 C ATOM 860 C ASP A 60 6.992 -9.880 -2.859 1.00 0.00 C ATOM 861 O ASP A 60 8.209 -9.758 -2.717 1.00 0.00 O ATOM 862 CB ASP A 60 5.511 -11.742 -3.636 1.00 0.00 C ATOM 863 CG ASP A 60 6.371 -12.641 -4.502 1.00 0.00 C ATOM 864 OD1 ASP A 60 7.508 -12.241 -4.826 1.00 0.00 O ATOM 865 OD2 ASP A 60 5.906 -13.745 -4.857 1.00 0.00 O ATOM 0 H ASP A 60 4.517 -10.443 -1.577 1.00 0.00 H new ATOM 0 HA ASP A 60 7.034 -11.888 -2.128 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.653 -12.307 -3.270 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.120 -10.925 -4.242 1.00 0.00 H new ATOM 870 N TYR A 61 6.224 -8.925 -3.371 1.00 0.00 N ATOM 871 CA TYR A 61 6.779 -7.650 -3.807 1.00 0.00 C ATOM 872 C TYR A 61 5.673 -6.694 -4.243 1.00 0.00 C ATOM 873 O TYR A 61 4.720 -7.094 -4.912 1.00 0.00 O ATOM 874 CB TYR A 61 7.765 -7.865 -4.957 1.00 0.00 C ATOM 875 CG TYR A 61 8.403 -6.588 -5.455 1.00 0.00 C ATOM 876 CD1 TYR A 61 9.332 -5.905 -4.680 1.00 0.00 C ATOM 877 CD2 TYR A 61 8.077 -6.065 -6.700 1.00 0.00 C ATOM 878 CE1 TYR A 61 9.917 -4.737 -5.130 1.00 0.00 C ATOM 879 CE2 TYR A 61 8.658 -4.899 -7.159 1.00 0.00 C ATOM 880 CZ TYR A 61 9.577 -4.239 -6.371 1.00 0.00 C ATOM 881 OH TYR A 61 10.158 -3.076 -6.824 1.00 0.00 O ATOM 0 H TYR A 61 5.215 -9.010 -3.494 1.00 0.00 H new ATOM 0 HA TYR A 61 7.306 -7.206 -2.963 1.00 0.00 H new ATOM 0 HB2 TYR A 61 8.548 -8.549 -4.630 1.00 0.00 H new ATOM 0 HB3 TYR A 61 7.245 -8.348 -5.784 1.00 0.00 H new ATOM 0 HD1 TYR A 61 9.602 -6.294 -3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 61 7.357 -6.579 -7.320 1.00 0.00 H new ATOM 0 HE1 TYR A 61 10.636 -4.217 -4.514 1.00 0.00 H new ATOM 0 HE2 TYR A 61 8.394 -4.506 -8.130 1.00 0.00 H new ATOM 0 HH TYR A 61 9.811 -2.863 -7.716 1.00 0.00 H new ATOM 891 N TRP A 62 5.807 -5.430 -3.860 1.00 0.00 N ATOM 892 CA TRP A 62 4.819 -4.416 -4.211 1.00 0.00 C ATOM 893 C TRP A 62 5.076 -3.868 -5.611 1.00 0.00 C ATOM 894 O TRP A 62 6.052 -3.160 -5.857 1.00 0.00 O ATOM 895 CB TRP A 62 4.844 -3.276 -3.192 1.00 0.00 C ATOM 896 CG TRP A 62 3.530 -2.566 -3.063 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.294 -1.236 -3.269 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.274 -3.147 -2.698 1.00 0.00 C ATOM 899 NE1 TRP A 62 1.966 -0.956 -3.054 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.319 -2.112 -2.703 1.00 0.00 C ATOM 901 CE3 TRP A 62 1.863 -4.441 -2.369 1.00 0.00 C ATOM 902 CZ2 TRP A 62 -0.020 -2.333 -2.391 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.534 -4.659 -2.059 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.395 -3.610 -2.072 1.00 0.00 C ATOM 0 H TRP A 62 6.590 -5.082 -3.306 1.00 0.00 H new ATOM 0 HA TRP A 62 3.835 -4.884 -4.199 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.131 -3.674 -2.219 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.611 -2.557 -3.481 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.041 -0.512 -3.558 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.532 -0.037 -3.141 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.571 -5.256 -2.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.737 -1.525 -2.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.206 -5.655 -1.802 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.427 -3.813 -1.826 1.00 0.00 H new ATOM 915 N PRO A 63 4.180 -4.202 -6.551 1.00 0.00 N ATOM 916 CA PRO A 63 4.288 -3.753 -7.943 1.00 0.00 C ATOM 917 C PRO A 63 4.032 -2.257 -8.091 1.00 0.00 C ATOM 918 O PRO A 63 4.223 -1.688 -9.166 1.00 0.00 O ATOM 919 CB PRO A 63 3.200 -4.555 -8.660 1.00 0.00 C ATOM 920 CG PRO A 63 2.204 -4.876 -7.599 1.00 0.00 C ATOM 921 CD PRO A 63 2.992 -5.043 -6.329 1.00 0.00 C ATOM 0 HA PRO A 63 5.288 -3.911 -8.346 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.748 -3.976 -9.465 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.607 -5.461 -9.108 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.468 -4.078 -7.500 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.656 -5.787 -7.841 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.425 -4.715 -5.458 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.263 -6.085 -6.159 1.00 0.00 H new ATOM 929 N HIS A 64 3.599 -1.625 -7.004 1.00 0.00 N ATOM 930 CA HIS A 64 3.318 -0.194 -7.014 1.00 0.00 C ATOM 931 C HIS A 64 4.314 0.561 -6.139 1.00 0.00 C ATOM 932 O HIS A 64 5.128 -0.046 -5.444 1.00 0.00 O ATOM 933 CB HIS A 64 1.892 0.070 -6.528 1.00 0.00 C ATOM 934 CG HIS A 64 1.271 1.293 -7.130 1.00 0.00 C ATOM 935 ND1 HIS A 64 0.578 2.306 -6.560 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 1.326 1.579 -8.478 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 0.231 3.177 -7.563 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 0.695 2.716 -8.711 1.00 0.00 N flip ATOM 0 H HIS A 64 3.435 -2.081 -6.106 1.00 0.00 H new ATOM 0 HA HIS A 64 3.417 0.164 -8.039 1.00 0.00 H new ATOM 0 HB2 HIS A 64 1.271 -0.795 -6.761 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.900 0.173 -5.443 1.00 0.00 H new ATOM 0 HD2 HIS A 64 1.810 0.969 -9.226 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -0.330 4.091 -7.434 1.00 0.00 H new ATOM 0 HE2 HIS A 64 0.585 3.162 -9.622 1.00 0.00 H new ATOM 946 N GLU A 65 4.243 1.888 -6.179 1.00 0.00 N ATOM 947 CA GLU A 65 5.140 2.724 -5.391 1.00 0.00 C ATOM 948 C GLU A 65 4.662 2.822 -3.944 1.00 0.00 C ATOM 949 O GLU A 65 3.691 2.173 -3.555 1.00 0.00 O ATOM 950 CB GLU A 65 5.238 4.124 -6.003 1.00 0.00 C ATOM 951 CG GLU A 65 3.939 4.910 -5.934 1.00 0.00 C ATOM 952 CD GLU A 65 3.760 5.627 -4.610 1.00 0.00 C ATOM 953 OE1 GLU A 65 4.495 6.604 -4.360 1.00 0.00 O ATOM 954 OE2 GLU A 65 2.884 5.209 -3.824 1.00 0.00 O ATOM 0 H GLU A 65 3.574 2.406 -6.748 1.00 0.00 H new ATOM 0 HA GLU A 65 6.127 2.262 -5.399 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.019 4.683 -5.488 1.00 0.00 H new ATOM 0 HB3 GLU A 65 5.544 4.035 -7.045 1.00 0.00 H new ATOM 0 HG2 GLU A 65 3.917 5.639 -6.744 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.100 4.232 -6.092 1.00 0.00 H new ATOM 961 N ILE A 66 5.352 3.637 -3.154 1.00 0.00 N ATOM 962 CA ILE A 66 4.999 3.820 -1.751 1.00 0.00 C ATOM 963 C ILE A 66 4.451 5.221 -1.501 1.00 0.00 C ATOM 964 O ILE A 66 5.115 6.228 -1.749 1.00 0.00 O ATOM 965 CB ILE A 66 6.210 3.582 -0.830 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.870 2.241 -1.155 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.782 3.629 0.629 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.986 1.047 -0.868 1.00 0.00 C ATOM 0 H ILE A 66 6.158 4.181 -3.461 1.00 0.00 H new ATOM 0 HA ILE A 66 4.228 3.084 -1.521 1.00 0.00 H new ATOM 0 HB ILE A 66 6.939 4.374 -1.000 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.152 2.230 -2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.790 2.149 -0.578 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.649 3.459 1.268 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.353 4.606 0.851 1.00 0.00 H new ATOM 0 HG23 ILE A 66 5.037 2.855 0.815 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.519 0.131 -1.122 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.725 1.034 0.190 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.077 1.116 -1.465 1.00 0.00 H new ATOM 980 N PRO A 67 3.210 5.290 -0.995 1.00 0.00 N ATOM 981 CA PRO A 67 2.546 6.562 -0.698 1.00 0.00 C ATOM 982 C PRO A 67 3.176 7.280 0.491 1.00 0.00 C ATOM 983 O PRO A 67 4.135 6.791 1.088 1.00 0.00 O ATOM 984 CB PRO A 67 1.110 6.145 -0.371 1.00 0.00 C ATOM 985 CG PRO A 67 1.223 4.736 0.100 1.00 0.00 C ATOM 986 CD PRO A 67 2.361 4.130 -0.675 1.00 0.00 C ATOM 0 HA PRO A 67 2.621 7.265 -1.528 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.677 6.786 0.397 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.467 6.219 -1.248 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.417 4.697 1.172 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.296 4.190 -0.076 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.899 3.388 -0.085 1.00 0.00 H new ATOM 0 HD3 PRO A 67 2.011 3.627 -1.576 1.00 0.00 H new ATOM 994 N LYS A 68 2.631 8.444 0.830 1.00 0.00 N ATOM 995 CA LYS A 68 3.137 9.230 1.948 1.00 0.00 C ATOM 996 C LYS A 68 1.992 9.747 2.813 1.00 0.00 C ATOM 997 O LYS A 68 0.824 9.650 2.436 1.00 0.00 O ATOM 998 CB LYS A 68 3.974 10.404 1.436 1.00 0.00 C ATOM 999 CG LYS A 68 5.183 9.979 0.620 1.00 0.00 C ATOM 1000 CD LYS A 68 6.327 9.527 1.513 1.00 0.00 C ATOM 1001 CE LYS A 68 7.517 9.050 0.695 1.00 0.00 C ATOM 1002 NZ LYS A 68 8.352 8.073 1.449 1.00 0.00 N ATOM 0 H LYS A 68 1.838 8.864 0.345 1.00 0.00 H new ATOM 0 HA LYS A 68 3.766 8.582 2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 68 3.343 11.050 0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.310 10.998 2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.903 9.168 -0.052 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.513 10.810 -0.003 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.634 10.350 2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.986 8.722 2.164 1.00 0.00 H new ATOM 0 HE2 LYS A 68 7.163 8.590 -0.227 1.00 0.00 H new ATOM 0 HE3 LYS A 68 8.128 9.906 0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 9.153 7.772 0.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.711 8.520 2.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 7.776 7.244 1.700 1.00 0.00 H new