USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=16 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= -0.357 K(o=-1.6,f=-4.8!) USER MOD Set 1.2: A 64 HIS :FLIP no HD1:sc= -1.21 F(o=-2.9,f=-1.6) USER MOD Set 2.1: A 31 CYS SG : rot 100:sc= 0.781 USER MOD Set 2.2: A 34 CYS SG : rot -44:sc= -1.86 USER MOD Set 2.3: A 55 CYS SG : rot 151:sc= 1.07 USER MOD Set 2.4: A 57 HIS :FLIP no HD1:sc= -0.454 F(o=-5.7,f=-3.8) USER MOD Set 2.5: A 58 CYS SG : rot -47:sc= -3.34 USER MOD Set 3.1: A 18 CYS SG : rot -150:sc= -0.365 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -0.884 USER MOD Set 3.3: A 39 HIS : no HE2:sc= -1.7! C(o=-4.4!,f=-7.9!) USER MOD Set 3.4: A 42 CYS SG : rot 160:sc= -1.44 USER MOD Single : A 19 ASN : amide:sc= -0.774 K(o=-0.77,f=-1.6) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0831 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -175:sc= -2.62! (180deg=-2.73!) 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 : amide:sc= -0.21 X(o=-0.21,f=-0.14) 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 -11.930 -4.753 1.310 1.00 0.00 N ATOM 215 CA ILE A 17 -11.626 -4.409 2.693 1.00 0.00 C ATOM 216 C ILE A 17 -10.120 -4.369 2.932 1.00 0.00 C ATOM 217 O ILE A 17 -9.403 -5.313 2.599 1.00 0.00 O ATOM 218 CB ILE A 17 -12.264 -5.409 3.675 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.769 -5.515 3.424 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.990 -4.989 5.112 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.491 -4.189 3.508 1.00 0.00 C ATOM 0 HA ILE A 17 -12.046 -3.419 2.871 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.817 -6.390 3.512 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.935 -5.948 2.437 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -14.203 -6.202 4.151 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.447 -5.706 5.794 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.914 -4.960 5.284 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.412 -4.000 5.289 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.554 -4.341 3.319 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.356 -3.764 4.502 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.084 -3.505 2.763 1.00 0.00 H new ATOM 233 N CYS A 18 -9.648 -3.271 3.512 1.00 0.00 N ATOM 234 CA CYS A 18 -8.227 -3.107 3.797 1.00 0.00 C ATOM 235 C CYS A 18 -7.650 -4.371 4.429 1.00 0.00 C ATOM 236 O CYS A 18 -8.389 -5.261 4.847 1.00 0.00 O ATOM 237 CB CYS A 18 -8.007 -1.912 4.727 1.00 0.00 C ATOM 238 SG CYS A 18 -6.279 -1.341 4.806 1.00 0.00 S ATOM 0 H CYS A 18 -10.229 -2.481 3.794 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.711 -2.925 2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.637 -1.086 4.396 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.336 -2.181 5.731 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.045 -0.827 5.977 1.00 0.00 H new ATOM 243 N ASN A 19 -6.325 -4.440 4.496 1.00 0.00 N ATOM 244 CA ASN A 19 -5.648 -5.594 5.076 1.00 0.00 C ATOM 245 C ASN A 19 -4.938 -5.213 6.372 1.00 0.00 C ATOM 246 O ASN A 19 -4.606 -6.075 7.186 1.00 0.00 O ATOM 247 CB ASN A 19 -4.641 -6.175 4.081 1.00 0.00 C ATOM 248 CG ASN A 19 -4.046 -7.485 4.559 1.00 0.00 C ATOM 249 OD1 ASN A 19 -3.315 -7.524 5.549 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.358 -8.568 3.855 1.00 0.00 N ATOM 0 H ASN A 19 -5.698 -3.710 4.156 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.401 -6.349 5.303 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.132 -6.331 3.121 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.840 -5.454 3.916 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.988 -9.478 4.129 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.968 -8.489 3.041 1.00 0.00 H new ATOM 257 N ILE A 20 -4.708 -3.917 6.555 1.00 0.00 N ATOM 258 CA ILE A 20 -4.039 -3.423 7.752 1.00 0.00 C ATOM 259 C ILE A 20 -5.044 -3.119 8.858 1.00 0.00 C ATOM 260 O ILE A 20 -4.878 -3.552 9.999 1.00 0.00 O ATOM 261 CB ILE A 20 -3.221 -2.152 7.455 1.00 0.00 C ATOM 262 CG1 ILE A 20 -2.197 -2.425 6.351 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.528 -1.661 8.717 1.00 0.00 C ATOM 264 CD1 ILE A 20 -1.041 -3.291 6.799 1.00 0.00 C ATOM 0 H ILE A 20 -4.975 -3.191 5.890 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.364 -4.212 8.084 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.901 -1.373 7.110 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.699 -2.908 5.513 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.808 -1.475 5.985 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.954 -0.762 8.491 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.275 -1.433 9.477 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.857 -2.436 9.089 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.355 -3.443 5.965 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.514 -2.800 7.617 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.419 -4.256 7.138 1.00 0.00 H new ATOM 276 N CYS A 21 -6.089 -2.374 8.513 1.00 0.00 N ATOM 277 CA CYS A 21 -7.123 -2.014 9.475 1.00 0.00 C ATOM 278 C CYS A 21 -8.401 -2.809 9.223 1.00 0.00 C ATOM 279 O CYS A 21 -9.254 -2.928 10.103 1.00 0.00 O ATOM 280 CB CYS A 21 -7.419 -0.514 9.399 1.00 0.00 C ATOM 281 SG CYS A 21 -8.201 0.011 7.840 1.00 0.00 S ATOM 0 H CYS A 21 -6.242 -2.008 7.573 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.757 -2.256 10.473 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.070 -0.240 10.230 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.487 0.036 9.529 1.00 0.00 H new ATOM 0 HG CYS A 21 -8.413 1.293 7.871 1.00 0.00 H new ATOM 286 N HIS A 22 -8.526 -3.352 8.017 1.00 0.00 N ATOM 287 CA HIS A 22 -9.699 -4.137 7.649 1.00 0.00 C ATOM 288 C HIS A 22 -10.951 -3.265 7.627 1.00 0.00 C ATOM 289 O HIS A 22 -11.950 -3.581 8.272 1.00 0.00 O ATOM 290 CB HIS A 22 -9.889 -5.297 8.626 1.00 0.00 C ATOM 291 CG HIS A 22 -8.696 -6.199 8.725 1.00 0.00 C ATOM 292 ND1 HIS A 22 -7.974 -6.368 9.887 1.00 0.00 N ATOM 293 CD2 HIS A 22 -8.102 -6.985 7.797 1.00 0.00 C ATOM 294 CE1 HIS A 22 -6.986 -7.217 9.670 1.00 0.00 C ATOM 295 NE2 HIS A 22 -7.042 -7.607 8.409 1.00 0.00 N ATOM 0 H HIS A 22 -7.829 -3.263 7.277 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.539 -4.537 6.648 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -10.114 -4.896 9.614 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.753 -5.884 8.316 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.405 -7.101 6.767 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.257 -7.538 10.399 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.402 -8.264 7.963 1.00 0.00 H new ATOM 303 N SER A 23 -10.888 -2.167 6.881 1.00 0.00 N ATOM 304 CA SER A 23 -12.015 -1.247 6.778 1.00 0.00 C ATOM 305 C SER A 23 -12.384 -1.000 5.319 1.00 0.00 C ATOM 306 O SER A 23 -11.563 -1.185 4.419 1.00 0.00 O ATOM 307 CB SER A 23 -11.682 0.079 7.463 1.00 0.00 C ATOM 308 OG SER A 23 -12.693 1.043 7.227 1.00 0.00 O ATOM 0 H SER A 23 -10.069 -1.893 6.339 1.00 0.00 H new ATOM 0 HA SER A 23 -12.870 -1.702 7.278 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.570 -0.080 8.536 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.726 0.452 7.095 1.00 0.00 H new ATOM 0 HG SER A 23 -12.457 1.881 7.677 1.00 0.00 H new ATOM 314 N LEU A 24 -13.624 -0.582 5.091 1.00 0.00 N ATOM 315 CA LEU A 24 -14.103 -0.309 3.740 1.00 0.00 C ATOM 316 C LEU A 24 -13.335 0.850 3.114 1.00 0.00 C ATOM 317 O LEU A 24 -13.314 1.958 3.651 1.00 0.00 O ATOM 318 CB LEU A 24 -15.599 0.010 3.764 1.00 0.00 C ATOM 319 CG LEU A 24 -16.384 -0.356 2.503 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.767 0.306 1.281 1.00 0.00 C ATOM 321 CD2 LEU A 24 -16.434 -1.866 2.326 1.00 0.00 C ATOM 0 H LEU A 24 -14.316 -0.425 5.824 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.937 -1.200 3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -16.047 -0.510 4.611 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.720 1.078 3.946 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.405 0.010 2.613 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.338 0.035 0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.784 1.389 1.406 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.737 -0.030 1.166 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.996 -2.108 1.424 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -15.420 -2.256 2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.922 -2.318 3.190 1.00 0.00 H new ATOM 333 N LEU A 25 -12.705 0.587 1.974 1.00 0.00 N ATOM 334 CA LEU A 25 -11.937 1.609 1.271 1.00 0.00 C ATOM 335 C LEU A 25 -12.404 1.744 -0.175 1.00 0.00 C ATOM 336 O LEU A 25 -13.003 0.824 -0.732 1.00 0.00 O ATOM 337 CB LEU A 25 -10.446 1.269 1.307 1.00 0.00 C ATOM 338 CG LEU A 25 -10.064 -0.128 0.816 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.315 -0.255 -0.679 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.609 -0.429 1.143 1.00 0.00 C ATOM 0 H LEU A 25 -12.711 -0.325 1.517 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.099 2.561 1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.912 2.003 0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.093 1.381 2.332 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.689 -0.857 1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.037 -1.255 -1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.371 -0.084 -0.886 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.716 0.483 -1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.355 -1.427 0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.967 0.305 0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.461 -0.381 2.222 1.00 0.00 H new ATOM 352 N ILE A 26 -12.125 2.896 -0.776 1.00 0.00 N ATOM 353 CA ILE A 26 -12.514 3.150 -2.157 1.00 0.00 C ATOM 354 C ILE A 26 -11.309 3.544 -3.004 1.00 0.00 C ATOM 355 O ILE A 26 -11.144 3.066 -4.126 1.00 0.00 O ATOM 356 CB ILE A 26 -13.577 4.260 -2.248 1.00 0.00 C ATOM 357 CG1 ILE A 26 -13.995 4.479 -3.704 1.00 0.00 C ATOM 358 CG2 ILE A 26 -13.047 5.552 -1.644 1.00 0.00 C ATOM 359 CD1 ILE A 26 -15.392 5.039 -3.854 1.00 0.00 C ATOM 0 H ILE A 26 -11.631 3.668 -0.328 1.00 0.00 H new ATOM 0 HA ILE A 26 -12.937 2.222 -2.541 1.00 0.00 H new ATOM 0 HB ILE A 26 -14.454 3.949 -1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -13.287 5.159 -4.178 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -13.933 3.531 -4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -13.810 6.327 -1.716 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -12.795 5.387 -0.596 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -12.156 5.869 -2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -15.621 5.168 -4.912 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -16.110 4.350 -3.409 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -15.454 6.003 -3.349 1.00 0.00 H new ATOM 371 N GLN A 27 -10.470 4.418 -2.458 1.00 0.00 N ATOM 372 CA GLN A 27 -9.279 4.876 -3.163 1.00 0.00 C ATOM 373 C GLN A 27 -8.023 4.615 -2.338 1.00 0.00 C ATOM 374 O GLN A 27 -7.929 5.033 -1.184 1.00 0.00 O ATOM 375 CB GLN A 27 -9.392 6.367 -3.484 1.00 0.00 C ATOM 376 CG GLN A 27 -8.349 6.857 -4.475 1.00 0.00 C ATOM 377 CD GLN A 27 -8.050 8.336 -4.325 1.00 0.00 C ATOM 378 OE1 GLN A 27 -8.430 9.147 -5.170 1.00 0.00 O ATOM 379 NE2 GLN A 27 -7.366 8.696 -3.245 1.00 0.00 N ATOM 0 H GLN A 27 -10.593 4.823 -1.530 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.202 4.316 -4.095 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.385 6.570 -3.885 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.299 6.937 -2.560 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.429 6.289 -4.339 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.697 6.662 -5.489 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.071 7.991 -2.570 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.136 9.678 -3.091 1.00 0.00 H new ATOM 388 N GLY A 28 -7.060 3.921 -2.937 1.00 0.00 N ATOM 389 CA GLY A 28 -5.823 3.616 -2.242 1.00 0.00 C ATOM 390 C GLY A 28 -4.874 2.787 -3.084 1.00 0.00 C ATOM 391 O GLY A 28 -4.691 3.056 -4.270 1.00 0.00 O ATOM 0 H GLY A 28 -7.114 3.565 -3.891 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.332 4.546 -1.956 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.050 3.079 -1.321 1.00 0.00 H new ATOM 395 N GLN A 29 -4.269 1.776 -2.468 1.00 0.00 N ATOM 396 CA GLN A 29 -3.332 0.906 -3.169 1.00 0.00 C ATOM 397 C GLN A 29 -3.925 -0.484 -3.369 1.00 0.00 C ATOM 398 O GLN A 29 -4.859 -0.878 -2.671 1.00 0.00 O ATOM 399 CB GLN A 29 -2.017 0.807 -2.393 1.00 0.00 C ATOM 400 CG GLN A 29 -1.333 2.148 -2.182 1.00 0.00 C ATOM 401 CD GLN A 29 -0.335 2.473 -3.276 1.00 0.00 C ATOM 402 OE1 GLN A 29 0.341 1.587 -3.798 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.239 3.749 -3.629 1.00 0.00 N ATOM 0 H GLN A 29 -4.411 1.540 -1.486 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.135 1.341 -4.149 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.211 0.351 -1.422 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.338 0.142 -2.928 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.087 2.933 -2.139 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.822 2.143 -1.219 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.819 4.450 -3.169 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.415 4.028 -4.360 1.00 0.00 H new ATOM 412 N SER A 30 -3.376 -1.225 -4.327 1.00 0.00 N ATOM 413 CA SER A 30 -3.853 -2.571 -4.621 1.00 0.00 C ATOM 414 C SER A 30 -2.690 -3.497 -4.962 1.00 0.00 C ATOM 415 O SER A 30 -1.624 -3.046 -5.382 1.00 0.00 O ATOM 416 CB SER A 30 -4.851 -2.538 -5.780 1.00 0.00 C ATOM 417 OG SER A 30 -4.209 -2.198 -6.997 1.00 0.00 O ATOM 0 H SER A 30 -2.600 -0.915 -4.913 1.00 0.00 H new ATOM 0 HA SER A 30 -4.352 -2.956 -3.732 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.331 -3.512 -5.878 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.638 -1.815 -5.566 1.00 0.00 H new ATOM 0 HG SER A 30 -4.868 -2.185 -7.722 1.00 0.00 H new ATOM 423 N CYS A 31 -2.903 -4.796 -4.778 1.00 0.00 N ATOM 424 CA CYS A 31 -1.874 -5.788 -5.064 1.00 0.00 C ATOM 425 C CYS A 31 -2.233 -6.601 -6.305 1.00 0.00 C ATOM 426 O CYS A 31 -3.388 -6.981 -6.497 1.00 0.00 O ATOM 427 CB CYS A 31 -1.688 -6.721 -3.866 1.00 0.00 C ATOM 428 SG CYS A 31 -0.329 -7.919 -4.060 1.00 0.00 S ATOM 0 H CYS A 31 -3.780 -5.186 -4.432 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.939 -5.261 -5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.503 -6.119 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.617 -7.266 -3.696 1.00 0.00 H new ATOM 0 HG CYS A 31 0.719 -7.494 -3.419 1.00 0.00 H new ATOM 433 N GLU A 32 -1.235 -6.864 -7.143 1.00 0.00 N ATOM 434 CA GLU A 32 -1.446 -7.631 -8.365 1.00 0.00 C ATOM 435 C GLU A 32 -0.988 -9.076 -8.186 1.00 0.00 C ATOM 436 O GLU A 32 -1.257 -9.933 -9.028 1.00 0.00 O ATOM 437 CB GLU A 32 -0.697 -6.987 -9.533 1.00 0.00 C ATOM 438 CG GLU A 32 -1.185 -5.589 -9.874 1.00 0.00 C ATOM 439 CD GLU A 32 -0.196 -4.817 -10.725 1.00 0.00 C ATOM 440 OE1 GLU A 32 0.464 -5.442 -11.582 1.00 0.00 O ATOM 441 OE2 GLU A 32 -0.080 -3.588 -10.534 1.00 0.00 O ATOM 0 H GLU A 32 -0.273 -6.557 -6.998 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.514 -7.631 -8.584 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.365 -6.943 -9.292 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.798 -7.622 -10.413 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.136 -5.659 -10.402 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.372 -5.039 -8.952 1.00 0.00 H new ATOM 448 N THR A 33 -0.293 -9.338 -7.084 1.00 0.00 N ATOM 449 CA THR A 33 0.204 -10.677 -6.794 1.00 0.00 C ATOM 450 C THR A 33 -0.915 -11.583 -6.294 1.00 0.00 C ATOM 451 O THR A 33 -1.215 -12.610 -6.903 1.00 0.00 O ATOM 452 CB THR A 33 1.330 -10.643 -5.744 1.00 0.00 C ATOM 453 OG1 THR A 33 2.420 -9.845 -6.219 1.00 0.00 O ATOM 454 CG2 THR A 33 1.822 -12.048 -5.432 1.00 0.00 C ATOM 0 H THR A 33 -0.061 -8.640 -6.377 1.00 0.00 H new ATOM 0 HA THR A 33 0.600 -11.076 -7.728 1.00 0.00 H new ATOM 0 HB THR A 33 0.930 -10.204 -4.830 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.131 -9.827 -5.545 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.617 -11.998 -4.688 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.997 -12.644 -5.042 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.205 -12.510 -6.342 1.00 0.00 H new ATOM 462 N CYS A 34 -1.530 -11.197 -5.181 1.00 0.00 N ATOM 463 CA CYS A 34 -2.616 -11.974 -4.598 1.00 0.00 C ATOM 464 C CYS A 34 -3.965 -11.318 -4.878 1.00 0.00 C ATOM 465 O CYS A 34 -4.916 -11.980 -5.291 1.00 0.00 O ATOM 466 CB CYS A 34 -2.413 -12.123 -3.089 1.00 0.00 C ATOM 467 SG CYS A 34 -2.395 -10.543 -2.182 1.00 0.00 S ATOM 0 H CYS A 34 -1.294 -10.350 -4.665 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.609 -12.962 -5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.207 -12.752 -2.687 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.472 -12.644 -2.909 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.670 -9.680 -2.829 1.00 0.00 H new ATOM 472 N GLY A 35 -4.040 -10.010 -4.650 1.00 0.00 N ATOM 473 CA GLY A 35 -5.276 -9.286 -4.883 1.00 0.00 C ATOM 474 C GLY A 35 -5.853 -8.699 -3.610 1.00 0.00 C ATOM 475 O GLY A 35 -6.780 -9.259 -3.025 1.00 0.00 O ATOM 0 H GLY A 35 -3.267 -9.439 -4.308 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.095 -8.485 -5.599 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.007 -9.957 -5.334 1.00 0.00 H new ATOM 479 N ILE A 36 -5.303 -7.569 -3.179 1.00 0.00 N ATOM 480 CA ILE A 36 -5.769 -6.907 -1.967 1.00 0.00 C ATOM 481 C ILE A 36 -5.541 -5.401 -2.041 1.00 0.00 C ATOM 482 O ILE A 36 -4.648 -4.932 -2.747 1.00 0.00 O ATOM 483 CB ILE A 36 -5.062 -7.461 -0.716 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.559 -7.184 -0.788 1.00 0.00 C ATOM 485 CG2 ILE A 36 -5.326 -8.952 -0.576 1.00 0.00 C ATOM 486 CD1 ILE A 36 -3.158 -5.861 -0.173 1.00 0.00 C ATOM 0 H ILE A 36 -4.534 -7.093 -3.651 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.838 -7.107 -1.889 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.463 -6.957 0.163 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.025 -7.988 -0.281 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.244 -7.201 -1.831 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.820 -9.329 0.313 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.398 -9.125 -0.484 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.949 -9.472 -1.457 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.079 -5.731 -0.260 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.664 -5.049 -0.695 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.441 -5.848 0.879 1.00 0.00 H new ATOM 498 N ARG A 37 -6.353 -4.648 -1.306 1.00 0.00 N ATOM 499 CA ARG A 37 -6.240 -3.195 -1.288 1.00 0.00 C ATOM 500 C ARG A 37 -5.935 -2.691 0.120 1.00 0.00 C ATOM 501 O ARG A 37 -6.331 -3.306 1.109 1.00 0.00 O ATOM 502 CB ARG A 37 -7.531 -2.555 -1.802 1.00 0.00 C ATOM 503 CG ARG A 37 -7.868 -2.930 -3.235 1.00 0.00 C ATOM 504 CD ARG A 37 -8.767 -1.891 -3.887 1.00 0.00 C ATOM 505 NE ARG A 37 -8.559 -1.814 -5.330 1.00 0.00 N ATOM 506 CZ ARG A 37 -8.905 -0.765 -6.068 1.00 0.00 C ATOM 507 NH1 ARG A 37 -9.473 0.290 -5.501 1.00 0.00 N ATOM 508 NH2 ARG A 37 -8.683 -0.771 -7.376 1.00 0.00 N ATOM 0 H ARG A 37 -7.096 -5.021 -0.715 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.416 -2.912 -1.943 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.356 -2.851 -1.154 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.443 -1.471 -1.730 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.948 -3.030 -3.812 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.362 -3.902 -3.251 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.810 -2.135 -3.684 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.576 -0.915 -3.441 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.124 -2.610 -5.797 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.645 0.298 -4.496 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.738 1.094 -6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.246 -1.581 -7.815 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.949 0.035 -7.942 1.00 0.00 H new ATOM 522 N MET A 38 -5.227 -1.569 0.201 1.00 0.00 N ATOM 523 CA MET A 38 -4.870 -0.982 1.487 1.00 0.00 C ATOM 524 C MET A 38 -4.977 0.539 1.440 1.00 0.00 C ATOM 525 O MET A 38 -4.789 1.152 0.389 1.00 0.00 O ATOM 526 CB MET A 38 -3.450 -1.393 1.882 1.00 0.00 C ATOM 527 CG MET A 38 -3.278 -2.894 2.055 1.00 0.00 C ATOM 528 SD MET A 38 -1.613 -3.453 1.646 1.00 0.00 S ATOM 529 CE MET A 38 -0.689 -2.814 3.042 1.00 0.00 C ATOM 0 H MET A 38 -4.889 -1.048 -0.609 1.00 0.00 H new ATOM 0 HA MET A 38 -5.570 -1.354 2.235 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.754 -1.041 1.121 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.182 -0.895 2.814 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.505 -3.166 3.086 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.997 -3.414 1.422 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.374 -3.001 2.891 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.860 -1.741 3.131 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.019 -3.311 3.955 1.00 0.00 H new ATOM 539 N HIS A 39 -5.280 1.142 2.585 1.00 0.00 N ATOM 540 CA HIS A 39 -5.412 2.592 2.674 1.00 0.00 C ATOM 541 C HIS A 39 -4.066 3.275 2.447 1.00 0.00 C ATOM 542 O HIS A 39 -3.027 2.616 2.387 1.00 0.00 O ATOM 543 CB HIS A 39 -5.976 2.992 4.037 1.00 0.00 C ATOM 544 CG HIS A 39 -7.440 2.709 4.186 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.929 1.610 4.861 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.522 3.390 3.743 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.249 1.627 4.825 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.635 2.697 4.153 1.00 0.00 N ATOM 0 H HIS A 39 -5.439 0.649 3.464 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.101 2.917 1.895 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.430 2.461 4.817 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.802 4.056 4.195 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -7.360 0.896 5.316 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.512 4.307 3.173 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.902 0.891 5.270 1.00 0.00 H new ATOM 556 N LEU A 40 -4.093 4.597 2.322 1.00 0.00 N ATOM 557 CA LEU A 40 -2.875 5.369 2.101 1.00 0.00 C ATOM 558 C LEU A 40 -1.958 5.300 3.318 1.00 0.00 C ATOM 559 O LEU A 40 -0.806 4.874 3.234 1.00 0.00 O ATOM 560 CB LEU A 40 -3.221 6.827 1.792 1.00 0.00 C ATOM 561 CG LEU A 40 -3.350 7.186 0.311 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.014 7.018 -0.397 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.419 6.331 -0.354 1.00 0.00 C ATOM 0 H LEU A 40 -4.944 5.157 2.370 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.351 4.937 1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.161 7.069 2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.454 7.463 2.234 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.650 8.231 0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.125 7.278 -1.450 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.274 7.673 0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.685 5.982 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.497 6.600 -1.407 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.149 5.279 -0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.378 6.501 0.136 1.00 0.00 H new ATOM 575 N PRO A 41 -2.480 5.725 4.478 1.00 0.00 N ATOM 576 CA PRO A 41 -1.727 5.718 5.735 1.00 0.00 C ATOM 577 C PRO A 41 -1.476 4.306 6.253 1.00 0.00 C ATOM 578 O PRO A 41 -0.705 4.106 7.193 1.00 0.00 O ATOM 579 CB PRO A 41 -2.635 6.487 6.698 1.00 0.00 C ATOM 580 CG PRO A 41 -4.007 6.311 6.145 1.00 0.00 C ATOM 581 CD PRO A 41 -3.847 6.245 4.651 1.00 0.00 C ATOM 0 HA PRO A 41 -0.737 6.158 5.618 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.563 6.092 7.711 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.359 7.540 6.746 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.468 5.401 6.528 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.653 7.141 6.432 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.588 5.588 4.196 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.965 7.226 4.190 1.00 0.00 H new ATOM 589 N CYS A 42 -2.131 3.329 5.635 1.00 0.00 N ATOM 590 CA CYS A 42 -1.979 1.935 6.033 1.00 0.00 C ATOM 591 C CYS A 42 -0.846 1.268 5.259 1.00 0.00 C ATOM 592 O CYS A 42 -0.151 0.396 5.781 1.00 0.00 O ATOM 593 CB CYS A 42 -3.286 1.172 5.805 1.00 0.00 C ATOM 594 SG CYS A 42 -4.574 1.516 7.046 1.00 0.00 S ATOM 0 H CYS A 42 -2.773 3.477 4.856 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.733 1.911 7.095 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.673 1.422 4.817 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.074 0.103 5.803 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.737 1.189 6.566 1.00 0.00 H new ATOM 599 N VAL A 43 -0.665 1.685 4.009 1.00 0.00 N ATOM 600 CA VAL A 43 0.384 1.130 3.163 1.00 0.00 C ATOM 601 C VAL A 43 1.750 1.690 3.542 1.00 0.00 C ATOM 602 O VAL A 43 2.735 0.956 3.614 1.00 0.00 O ATOM 603 CB VAL A 43 0.117 1.422 1.674 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.320 1.032 0.829 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.133 0.694 1.205 1.00 0.00 C ATOM 0 H VAL A 43 -1.232 2.405 3.561 1.00 0.00 H new ATOM 0 HA VAL A 43 0.380 0.052 3.321 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.048 2.493 1.555 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.113 1.246 -0.220 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.191 1.603 1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.520 -0.033 0.950 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.307 0.911 0.151 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.000 -0.380 1.337 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.990 1.028 1.790 1.00 0.00 H new ATOM 615 N ALA A 44 1.802 2.996 3.784 1.00 0.00 N ATOM 616 CA ALA A 44 3.047 3.655 4.159 1.00 0.00 C ATOM 617 C ALA A 44 3.510 3.209 5.542 1.00 0.00 C ATOM 618 O ALA A 44 4.599 2.657 5.695 1.00 0.00 O ATOM 619 CB ALA A 44 2.877 5.166 4.119 1.00 0.00 C ATOM 0 H ALA A 44 0.996 3.619 3.727 1.00 0.00 H new ATOM 0 HA ALA A 44 3.813 3.367 3.438 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.814 5.645 4.401 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.601 5.475 3.111 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.094 5.463 4.816 1.00 0.00 H new ATOM 625 N LYS A 45 2.675 3.452 6.546 1.00 0.00 N ATOM 626 CA LYS A 45 2.997 3.075 7.918 1.00 0.00 C ATOM 627 C LYS A 45 3.507 1.639 7.982 1.00 0.00 C ATOM 628 O LYS A 45 4.191 1.255 8.931 1.00 0.00 O ATOM 629 CB LYS A 45 1.766 3.232 8.814 1.00 0.00 C ATOM 630 CG LYS A 45 1.488 4.668 9.220 1.00 0.00 C ATOM 631 CD LYS A 45 0.702 4.738 10.518 1.00 0.00 C ATOM 632 CE LYS A 45 -0.709 4.197 10.345 1.00 0.00 C ATOM 633 NZ LYS A 45 -1.581 4.540 11.502 1.00 0.00 N ATOM 0 H LYS A 45 1.770 3.909 6.436 1.00 0.00 H new ATOM 0 HA LYS A 45 3.785 3.738 8.275 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.895 2.836 8.293 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.902 2.629 9.712 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.430 5.204 9.335 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.931 5.169 8.429 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.220 4.167 11.289 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.657 5.771 10.862 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.143 4.601 9.431 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.671 3.114 10.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.534 4.153 11.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.181 4.133 12.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.639 5.574 11.599 1.00 0.00 H new ATOM 647 N TYR A 46 3.171 0.851 6.966 1.00 0.00 N ATOM 648 CA TYR A 46 3.595 -0.543 6.909 1.00 0.00 C ATOM 649 C TYR A 46 4.854 -0.695 6.061 1.00 0.00 C ATOM 650 O TYR A 46 5.621 -1.643 6.232 1.00 0.00 O ATOM 651 CB TYR A 46 2.474 -1.414 6.338 1.00 0.00 C ATOM 652 CG TYR A 46 2.593 -2.874 6.713 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.281 -3.311 7.995 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.016 -3.818 5.785 1.00 0.00 C ATOM 655 CE1 TYR A 46 2.388 -4.643 8.342 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.125 -5.153 6.123 1.00 0.00 C ATOM 657 CZ TYR A 46 2.811 -5.561 7.402 1.00 0.00 C ATOM 658 OH TYR A 46 2.918 -6.889 7.744 1.00 0.00 O ATOM 0 H TYR A 46 2.607 1.154 6.172 1.00 0.00 H new ATOM 0 HA TYR A 46 3.821 -0.870 7.924 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.515 -1.034 6.689 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.473 -1.325 5.252 1.00 0.00 H new ATOM 0 HD1 TYR A 46 1.949 -2.596 8.733 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.264 -3.502 4.782 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.142 -4.965 9.343 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.455 -5.873 5.389 1.00 0.00 H new ATOM 0 HH TYR A 46 3.227 -7.403 6.969 1.00 0.00 H new ATOM 668 N PHE A 47 5.061 0.246 5.146 1.00 0.00 N ATOM 669 CA PHE A 47 6.226 0.218 4.270 1.00 0.00 C ATOM 670 C PHE A 47 7.110 1.440 4.502 1.00 0.00 C ATOM 671 O PHE A 47 7.751 1.939 3.578 1.00 0.00 O ATOM 672 CB PHE A 47 5.789 0.162 2.805 1.00 0.00 C ATOM 673 CG PHE A 47 5.064 -1.103 2.444 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.520 -2.331 2.894 1.00 0.00 C ATOM 675 CD2 PHE A 47 3.926 -1.063 1.653 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.855 -3.497 2.564 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.257 -2.226 1.320 1.00 0.00 C ATOM 678 CZ PHE A 47 3.723 -3.444 1.775 1.00 0.00 C ATOM 0 H PHE A 47 4.437 1.038 4.992 1.00 0.00 H new ATOM 0 HA PHE A 47 6.803 -0.677 4.504 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.143 1.014 2.594 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.668 0.262 2.168 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.406 -2.378 3.510 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.558 -0.113 1.293 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.220 -4.448 2.923 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.371 -2.182 0.705 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.203 -4.354 1.514 1.00 0.00 H new ATOM 688 N GLN A 48 7.138 1.916 5.743 1.00 0.00 N ATOM 689 CA GLN A 48 7.942 3.080 6.097 1.00 0.00 C ATOM 690 C GLN A 48 9.317 3.011 5.440 1.00 0.00 C ATOM 691 O GLN A 48 9.721 1.966 4.930 1.00 0.00 O ATOM 692 CB GLN A 48 8.093 3.179 7.615 1.00 0.00 C ATOM 693 CG GLN A 48 8.126 4.609 8.131 1.00 0.00 C ATOM 694 CD GLN A 48 8.960 4.756 9.389 1.00 0.00 C ATOM 695 OE1 GLN A 48 10.145 5.087 9.327 1.00 0.00 O ATOM 696 NE2 GLN A 48 8.345 4.512 10.540 1.00 0.00 N ATOM 0 H GLN A 48 6.613 1.514 6.520 1.00 0.00 H new ATOM 0 HA GLN A 48 7.429 3.970 5.732 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.267 2.649 8.089 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.010 2.672 7.914 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.527 5.262 7.356 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.108 4.942 8.333 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.362 4.240 10.545 1.00 0.00 H new ATOM 0 HE22 GLN A 48 8.856 4.596 11.419 1.00 0.00 H new ATOM 755 N PRO A 53 9.719 -3.125 -0.194 1.00 0.00 N ATOM 756 CA PRO A 53 8.405 -3.414 0.388 1.00 0.00 C ATOM 757 C PRO A 53 7.898 -4.803 0.016 1.00 0.00 C ATOM 758 O PRO A 53 8.239 -5.336 -1.040 1.00 0.00 O ATOM 759 CB PRO A 53 7.503 -2.335 -0.217 1.00 0.00 C ATOM 760 CG PRO A 53 8.169 -1.960 -1.496 1.00 0.00 C ATOM 761 CD PRO A 53 9.645 -2.104 -1.253 1.00 0.00 C ATOM 0 HA PRO A 53 8.432 -3.404 1.478 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.495 -2.713 -0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.411 -1.477 0.448 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.843 -2.607 -2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.919 -0.938 -1.781 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.171 -2.420 -2.154 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.094 -1.163 -0.936 1.00 0.00 H new ATOM 769 N ARG A 54 7.082 -5.384 0.889 1.00 0.00 N ATOM 770 CA ARG A 54 6.529 -6.712 0.651 1.00 0.00 C ATOM 771 C ARG A 54 5.063 -6.773 1.071 1.00 0.00 C ATOM 772 O ARG A 54 4.720 -6.472 2.215 1.00 0.00 O ATOM 773 CB ARG A 54 7.333 -7.767 1.413 1.00 0.00 C ATOM 774 CG ARG A 54 8.779 -7.876 0.958 1.00 0.00 C ATOM 775 CD ARG A 54 9.421 -9.166 1.445 1.00 0.00 C ATOM 776 NE ARG A 54 10.446 -9.649 0.525 1.00 0.00 N ATOM 777 CZ ARG A 54 11.675 -9.150 0.466 1.00 0.00 C ATOM 778 NH1 ARG A 54 12.031 -8.158 1.270 1.00 0.00 N ATOM 779 NH2 ARG A 54 12.552 -9.644 -0.399 1.00 0.00 N ATOM 0 H ARG A 54 6.789 -4.956 1.767 1.00 0.00 H new ATOM 0 HA ARG A 54 6.593 -6.919 -0.417 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.312 -7.529 2.477 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.849 -8.736 1.294 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.823 -7.835 -0.130 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.345 -7.023 1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.864 -9.002 2.427 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.653 -9.930 1.565 1.00 0.00 H new ATOM 0 HE ARG A 54 10.205 -10.412 -0.108 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.360 -7.776 1.936 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.976 -7.777 1.222 1.00 0.00 H new ATOM 0 HH21 ARG A 54 12.282 -10.408 -1.019 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.496 -9.260 -0.444 1.00 0.00 H new ATOM 793 N CYS A 55 4.202 -7.165 0.138 1.00 0.00 N ATOM 794 CA CYS A 55 2.773 -7.265 0.410 1.00 0.00 C ATOM 795 C CYS A 55 2.518 -8.023 1.709 1.00 0.00 C ATOM 796 O CYS A 55 3.068 -9.098 1.948 1.00 0.00 O ATOM 797 CB CYS A 55 2.060 -7.965 -0.750 1.00 0.00 C ATOM 798 SG CYS A 55 0.250 -8.059 -0.562 1.00 0.00 S ATOM 0 H CYS A 55 4.469 -7.419 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 55 2.377 -6.255 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.292 -7.438 -1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.457 -8.975 -0.850 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.308 -8.070 -1.736 1.00 0.00 H new ATOM 803 N PRO A 56 1.664 -7.450 2.570 1.00 0.00 N ATOM 804 CA PRO A 56 1.316 -8.054 3.860 1.00 0.00 C ATOM 805 C PRO A 56 0.466 -9.310 3.701 1.00 0.00 C ATOM 806 O PRO A 56 0.135 -9.976 4.683 1.00 0.00 O ATOM 807 CB PRO A 56 0.517 -6.953 4.563 1.00 0.00 C ATOM 808 CG PRO A 56 -0.046 -6.129 3.457 1.00 0.00 C ATOM 809 CD PRO A 56 0.972 -6.169 2.351 1.00 0.00 C ATOM 0 HA PRO A 56 2.200 -8.376 4.411 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.273 -7.373 5.185 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.154 -6.357 5.216 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.003 -6.528 3.121 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.225 -5.105 3.785 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.500 -6.130 1.369 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.660 -5.326 2.408 1.00 0.00 H new ATOM 817 N HIS A 57 0.116 -9.629 2.459 1.00 0.00 N ATOM 818 CA HIS A 57 -0.695 -10.808 2.172 1.00 0.00 C ATOM 819 C HIS A 57 0.163 -11.929 1.593 1.00 0.00 C ATOM 820 O HIS A 57 0.402 -12.944 2.249 1.00 0.00 O ATOM 821 CB HIS A 57 -1.819 -10.454 1.198 1.00 0.00 C ATOM 822 CG HIS A 57 -2.825 -11.549 1.022 1.00 0.00 C ATOM 823 ND1 HIS A 57 -2.820 -12.634 0.213 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -4.009 -11.604 1.728 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -3.988 -13.319 0.443 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.687 -12.677 1.362 1.00 0.00 N flip ATOM 0 H HIS A 57 0.381 -9.088 1.636 1.00 0.00 H new ATOM 0 HA HIS A 57 -1.132 -11.156 3.108 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.328 -9.558 1.553 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.385 -10.211 0.228 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.331 -10.883 2.465 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.286 -14.234 -0.048 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.596 -12.962 1.727 1.00 0.00 H new ATOM 834 N CYS A 58 0.622 -11.740 0.361 1.00 0.00 N ATOM 835 CA CYS A 58 1.451 -12.735 -0.308 1.00 0.00 C ATOM 836 C CYS A 58 2.906 -12.619 0.138 1.00 0.00 C ATOM 837 O CYS A 58 3.597 -13.624 0.304 1.00 0.00 O ATOM 838 CB CYS A 58 1.357 -12.572 -1.826 1.00 0.00 C ATOM 839 SG CYS A 58 1.588 -10.860 -2.405 1.00 0.00 S ATOM 0 H CYS A 58 0.434 -10.906 -0.195 1.00 0.00 H new ATOM 0 HA CYS A 58 1.082 -13.723 -0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.107 -13.208 -2.296 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.383 -12.929 -2.159 1.00 0.00 H new ATOM 0 HG CYS A 58 0.860 -10.057 -1.687 1.00 0.00 H new ATOM 844 N ASN A 59 3.364 -11.386 0.331 1.00 0.00 N ATOM 845 CA ASN A 59 4.736 -11.138 0.757 1.00 0.00 C ATOM 846 C ASN A 59 5.720 -11.455 -0.365 1.00 0.00 C ATOM 847 O ASN A 59 6.740 -12.108 -0.144 1.00 0.00 O ATOM 848 CB ASN A 59 5.068 -11.977 1.993 1.00 0.00 C ATOM 849 CG ASN A 59 6.313 -11.487 2.707 1.00 0.00 C ATOM 850 OD1 ASN A 59 7.342 -12.162 2.717 1.00 0.00 O ATOM 851 ND2 ASN A 59 6.223 -10.307 3.309 1.00 0.00 N ATOM 0 H ASN A 59 2.805 -10.543 0.199 1.00 0.00 H new ATOM 0 HA ASN A 59 4.826 -10.081 1.008 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.224 -11.953 2.682 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.208 -13.016 1.696 1.00 0.00 H new ATOM 0 HD21 ASN A 59 7.028 -9.925 3.806 1.00 0.00 H new ATOM 0 HD22 ASN A 59 5.349 -9.782 3.274 1.00 0.00 H new ATOM 858 N ASP A 60 5.407 -10.987 -1.568 1.00 0.00 N ATOM 859 CA ASP A 60 6.264 -11.219 -2.725 1.00 0.00 C ATOM 860 C ASP A 60 6.988 -9.939 -3.130 1.00 0.00 C ATOM 861 O ASP A 60 8.213 -9.852 -3.043 1.00 0.00 O ATOM 862 CB ASP A 60 5.439 -11.747 -3.900 1.00 0.00 C ATOM 863 CG ASP A 60 6.212 -11.729 -5.204 1.00 0.00 C ATOM 864 OD1 ASP A 60 6.993 -12.674 -5.444 1.00 0.00 O ATOM 865 OD2 ASP A 60 6.035 -10.771 -5.985 1.00 0.00 O ATOM 0 H ASP A 60 4.566 -10.445 -1.768 1.00 0.00 H new ATOM 0 HA ASP A 60 7.009 -11.965 -2.450 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.117 -12.766 -3.686 1.00 0.00 H new ATOM 0 HB3 ASP A 60 4.537 -11.144 -4.007 1.00 0.00 H new ATOM 870 N TYR A 61 6.222 -8.948 -3.575 1.00 0.00 N ATOM 871 CA TYR A 61 6.791 -7.673 -3.997 1.00 0.00 C ATOM 872 C TYR A 61 5.691 -6.669 -4.327 1.00 0.00 C ATOM 873 O TYR A 61 4.668 -7.023 -4.913 1.00 0.00 O ATOM 874 CB TYR A 61 7.697 -7.873 -5.213 1.00 0.00 C ATOM 875 CG TYR A 61 8.337 -6.595 -5.707 1.00 0.00 C ATOM 876 CD1 TYR A 61 9.442 -6.054 -5.062 1.00 0.00 C ATOM 877 CD2 TYR A 61 7.837 -5.929 -6.819 1.00 0.00 C ATOM 878 CE1 TYR A 61 10.030 -4.887 -5.509 1.00 0.00 C ATOM 879 CE2 TYR A 61 8.419 -4.762 -7.274 1.00 0.00 C ATOM 880 CZ TYR A 61 9.515 -4.245 -6.616 1.00 0.00 C ATOM 881 OH TYR A 61 10.097 -3.082 -7.066 1.00 0.00 O ATOM 0 H TYR A 61 5.206 -9.003 -3.653 1.00 0.00 H new ATOM 0 HA TYR A 61 7.384 -7.277 -3.172 1.00 0.00 H new ATOM 0 HB2 TYR A 61 8.480 -8.587 -4.959 1.00 0.00 H new ATOM 0 HB3 TYR A 61 7.114 -8.314 -6.022 1.00 0.00 H new ATOM 0 HD1 TYR A 61 9.848 -6.555 -4.196 1.00 0.00 H new ATOM 0 HD2 TYR A 61 6.978 -6.331 -7.337 1.00 0.00 H new ATOM 0 HE1 TYR A 61 10.888 -4.479 -4.995 1.00 0.00 H new ATOM 0 HE2 TYR A 61 8.018 -4.257 -8.140 1.00 0.00 H new ATOM 0 HH TYR A 61 9.614 -2.759 -7.855 1.00 0.00 H new ATOM 891 N TRP A 62 5.910 -5.416 -3.948 1.00 0.00 N ATOM 892 CA TRP A 62 4.939 -4.358 -4.204 1.00 0.00 C ATOM 893 C TRP A 62 5.122 -3.778 -5.601 1.00 0.00 C ATOM 894 O TRP A 62 6.108 -3.101 -5.894 1.00 0.00 O ATOM 895 CB TRP A 62 5.071 -3.251 -3.157 1.00 0.00 C ATOM 896 CG TRP A 62 3.801 -2.487 -2.936 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.600 -1.153 -3.150 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.558 -3.011 -2.457 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.306 -0.817 -2.832 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.646 -1.939 -2.406 1.00 0.00 C ATOM 901 CE3 TRP A 62 2.125 -4.282 -2.069 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.330 -2.101 -1.981 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.819 -4.441 -1.647 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.067 -3.356 -1.607 1.00 0.00 C ATOM 0 H TRP A 62 6.752 -5.107 -3.462 1.00 0.00 H new ATOM 0 HA TRP A 62 3.941 -4.792 -4.139 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.391 -3.691 -2.212 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.854 -2.559 -3.468 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.347 -0.464 -3.515 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.902 0.117 -2.902 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.799 -5.125 -2.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.353 -1.265 -1.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.475 -5.418 -1.343 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.082 -3.513 -1.275 1.00 0.00 H new ATOM 915 N PRO A 63 4.150 -4.046 -6.487 1.00 0.00 N ATOM 916 CA PRO A 63 4.182 -3.558 -7.869 1.00 0.00 C ATOM 917 C PRO A 63 3.979 -2.049 -7.956 1.00 0.00 C ATOM 918 O PRO A 63 4.611 -1.374 -8.768 1.00 0.00 O ATOM 919 CB PRO A 63 3.015 -4.294 -8.531 1.00 0.00 C ATOM 920 CG PRO A 63 2.081 -4.608 -7.413 1.00 0.00 C ATOM 921 CD PRO A 63 2.946 -4.846 -6.206 1.00 0.00 C ATOM 0 HA PRO A 63 5.145 -3.742 -8.345 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.533 -3.673 -9.287 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.352 -5.202 -9.032 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.388 -3.785 -7.240 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.480 -5.488 -7.642 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.454 -4.523 -5.289 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.185 -5.903 -6.085 1.00 0.00 H new ATOM 929 N HIS A 64 3.094 -1.526 -7.113 1.00 0.00 N ATOM 930 CA HIS A 64 2.808 -0.096 -7.095 1.00 0.00 C ATOM 931 C HIS A 64 3.834 0.651 -6.248 1.00 0.00 C ATOM 932 O HIS A 64 4.766 0.052 -5.713 1.00 0.00 O ATOM 933 CB HIS A 64 1.401 0.158 -6.554 1.00 0.00 C ATOM 934 CG HIS A 64 0.743 1.368 -7.141 1.00 0.00 C ATOM 935 ND1 HIS A 64 -0.210 2.189 -6.640 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 1.047 1.857 -8.394 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -0.460 3.149 -7.589 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 0.312 2.927 -8.638 1.00 0.00 N flip ATOM 0 H HIS A 64 2.563 -2.071 -6.434 1.00 0.00 H new ATOM 0 HA HIS A 64 2.867 0.275 -8.118 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.781 -0.716 -6.754 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.452 0.272 -5.471 1.00 0.00 H new ATOM 0 HD2 HIS A 64 1.773 1.431 -9.071 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.172 3.955 -7.494 1.00 0.00 H new ATOM 0 HE2 HIS A 64 0.336 3.486 -9.491 1.00 0.00 H new ATOM 946 N GLU A 65 3.655 1.964 -6.132 1.00 0.00 N ATOM 947 CA GLU A 65 4.567 2.792 -5.351 1.00 0.00 C ATOM 948 C GLU A 65 4.108 2.886 -3.899 1.00 0.00 C ATOM 949 O GLU A 65 3.002 2.467 -3.558 1.00 0.00 O ATOM 950 CB GLU A 65 4.664 4.193 -5.958 1.00 0.00 C ATOM 951 CG GLU A 65 3.366 4.979 -5.887 1.00 0.00 C ATOM 952 CD GLU A 65 3.391 6.227 -6.748 1.00 0.00 C ATOM 953 OE1 GLU A 65 3.941 7.251 -6.291 1.00 0.00 O ATOM 954 OE2 GLU A 65 2.862 6.180 -7.878 1.00 0.00 O ATOM 0 H GLU A 65 2.888 2.476 -6.568 1.00 0.00 H new ATOM 0 HA GLU A 65 5.551 2.325 -5.373 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.445 4.750 -5.441 1.00 0.00 H new ATOM 0 HB3 GLU A 65 4.970 4.108 -7.001 1.00 0.00 H new ATOM 0 HG2 GLU A 65 2.541 4.340 -6.204 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.172 5.260 -4.852 1.00 0.00 H new ATOM 961 N ILE A 66 4.967 3.438 -3.048 1.00 0.00 N ATOM 962 CA ILE A 66 4.650 3.587 -1.633 1.00 0.00 C ATOM 963 C ILE A 66 4.188 5.006 -1.320 1.00 0.00 C ATOM 964 O ILE A 66 4.867 5.987 -1.622 1.00 0.00 O ATOM 965 CB ILE A 66 5.862 3.246 -0.746 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.345 1.822 -1.029 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.505 3.407 0.724 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.296 0.765 -0.768 1.00 0.00 C ATOM 0 H ILE A 66 5.887 3.789 -3.314 1.00 0.00 H new ATOM 0 HA ILE A 66 3.842 2.888 -1.415 1.00 0.00 H new ATOM 0 HB ILE A 66 6.671 3.938 -0.981 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.665 1.756 -2.069 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.220 1.614 -0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.372 3.162 1.338 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.204 4.437 0.915 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.683 2.737 0.974 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.708 -0.219 -0.990 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.993 0.804 0.278 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.430 0.947 -1.404 1.00 0.00 H new ATOM 980 N PRO A 67 3.005 5.119 -0.698 1.00 0.00 N ATOM 981 CA PRO A 67 2.426 6.414 -0.328 1.00 0.00 C ATOM 982 C PRO A 67 3.195 7.091 0.801 1.00 0.00 C ATOM 983 O PRO A 67 4.042 6.474 1.447 1.00 0.00 O ATOM 984 CB PRO A 67 1.011 6.052 0.131 1.00 0.00 C ATOM 985 CG PRO A 67 1.109 4.634 0.576 1.00 0.00 C ATOM 986 CD PRO A 67 2.142 3.992 -0.308 1.00 0.00 C ATOM 0 HA PRO A 67 2.452 7.123 -1.155 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.680 6.700 0.943 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.291 6.164 -0.680 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.401 4.574 1.624 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.148 4.129 0.483 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.702 3.222 0.222 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.687 3.515 -1.176 1.00 0.00 H new ATOM 994 N LYS A 68 2.894 8.364 1.036 1.00 0.00 N ATOM 995 CA LYS A 68 3.555 9.126 2.089 1.00 0.00 C ATOM 996 C LYS A 68 2.716 9.135 3.362 1.00 0.00 C ATOM 997 O LYS A 68 1.504 8.926 3.320 1.00 0.00 O ATOM 998 CB LYS A 68 3.812 10.561 1.624 1.00 0.00 C ATOM 999 CG LYS A 68 4.661 10.650 0.367 1.00 0.00 C ATOM 1000 CD LYS A 68 6.114 10.308 0.650 1.00 0.00 C ATOM 1001 CE LYS A 68 6.395 8.832 0.413 1.00 0.00 C ATOM 1002 NZ LYS A 68 7.462 8.319 1.316 1.00 0.00 N ATOM 0 H LYS A 68 2.196 8.890 0.511 1.00 0.00 H new ATOM 0 HA LYS A 68 4.509 8.645 2.307 1.00 0.00 H new ATOM 0 HB2 LYS A 68 2.856 11.052 1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.305 11.111 2.425 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.267 9.970 -0.388 1.00 0.00 H new ATOM 0 HG3 LYS A 68 4.597 11.657 -0.046 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.761 10.910 0.012 1.00 0.00 H new ATOM 0 HD3 LYS A 68 6.355 10.564 1.682 1.00 0.00 H new ATOM 0 HE2 LYS A 68 5.481 8.259 0.568 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.693 8.681 -0.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.624 7.310 1.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.341 8.849 1.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 7.167 8.439 2.306 1.00 0.00 H new