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= -2.13! C(o=-4.1!,f=-10!) USER MOD Set 1.2: A 64 HIS :FLIP no HD1:sc= -1.98 F(o=-7,f=-4.1) USER MOD Set 2.1: A 31 CYS SG : rot 151:sc= -0.0835 USER MOD Set 2.2: A 34 CYS SG : rot -50:sc= -1.66 USER MOD Set 2.3: A 55 CYS SG : rot 120:sc= -1.13 USER MOD Set 2.4: A 57 HIS : no HD1:sc= -0.313 X(o=-4.1,f=-4.5) USER MOD Set 2.5: A 58 CYS SG : rot -54:sc= -0.894 USER MOD Set 3.1: A 18 CYS SG : rot -125:sc= -0.0533 USER MOD Set 3.2: A 21 CYS SG : rot -37:sc= -1.25 USER MOD Set 3.3: A 39 HIS : +bothHN:sc= -3.01! C(o=-5.8!,f=-14!) USER MOD Set 3.4: A 42 CYS SG : rot 70:sc= -1.47 USER MOD Single : A 19 ASN : amide:sc= -0.64 K(o=-0.64,f=-1.7) USER MOD Single : A 22 HIS : no HD1:sc= -0.207 X(o=-0.21,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.493 X(o=-0.49,f=-0.025) 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 -166:sc= -2.46! (180deg=-2.89!) 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= -0.311 K(o=-0.31,f=-2.9!) USER MOD Single : A 59 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.037) 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 -11.651 -4.462 1.150 1.00 0.00 N ATOM 215 CA ILE A 17 -11.277 -4.194 2.533 1.00 0.00 C ATOM 216 C ILE A 17 -9.763 -4.117 2.688 1.00 0.00 C ATOM 217 O ILE A 17 -9.017 -4.743 1.933 1.00 0.00 O ATOM 218 CB ILE A 17 -11.826 -5.275 3.483 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.340 -5.413 3.314 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.477 -4.938 4.925 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.112 -4.192 3.762 1.00 0.00 C ATOM 0 HA ILE A 17 -11.715 -3.232 2.798 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.363 -6.229 3.230 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.564 -5.610 2.266 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.683 -6.278 3.881 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.871 -5.711 5.585 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.394 -4.886 5.034 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.915 -3.976 5.190 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.178 -4.361 3.613 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.918 -4.006 4.818 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.797 -3.328 3.178 1.00 0.00 H new ATOM 233 N CYS A 18 -9.313 -3.348 3.674 1.00 0.00 N ATOM 234 CA CYS A 18 -7.886 -3.189 3.930 1.00 0.00 C ATOM 235 C CYS A 18 -7.314 -4.431 4.608 1.00 0.00 C ATOM 236 O CYS A 18 -8.057 -5.290 5.081 1.00 0.00 O ATOM 237 CB CYS A 18 -7.638 -1.958 4.804 1.00 0.00 C ATOM 238 SG CYS A 18 -5.900 -1.415 4.846 1.00 0.00 S ATOM 0 H CYS A 18 -9.916 -2.825 4.309 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.383 -3.054 2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.255 -1.137 4.440 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.964 -2.176 5.821 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.494 -1.353 6.080 1.00 0.00 H new ATOM 243 N ASN A 19 -5.989 -4.518 4.650 1.00 0.00 N ATOM 244 CA ASN A 19 -5.317 -5.655 5.269 1.00 0.00 C ATOM 245 C ASN A 19 -4.554 -5.222 6.517 1.00 0.00 C ATOM 246 O ASN A 19 -4.118 -6.057 7.311 1.00 0.00 O ATOM 247 CB ASN A 19 -4.357 -6.311 4.273 1.00 0.00 C ATOM 248 CG ASN A 19 -3.731 -7.578 4.823 1.00 0.00 C ATOM 249 OD1 ASN A 19 -2.836 -7.525 5.666 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.200 -8.725 4.345 1.00 0.00 N ATOM 0 H ASN A 19 -5.359 -3.815 4.263 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.077 -6.379 5.562 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.895 -6.544 3.354 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.570 -5.604 4.011 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.817 -9.610 4.676 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.943 -8.721 3.646 1.00 0.00 H new ATOM 257 N ILE A 20 -4.397 -3.913 6.684 1.00 0.00 N ATOM 258 CA ILE A 20 -3.689 -3.370 7.836 1.00 0.00 C ATOM 259 C ILE A 20 -4.655 -3.038 8.968 1.00 0.00 C ATOM 260 O ILE A 20 -4.353 -3.260 10.142 1.00 0.00 O ATOM 261 CB ILE A 20 -2.897 -2.103 7.464 1.00 0.00 C ATOM 262 CG1 ILE A 20 -1.867 -2.419 6.377 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.215 -1.524 8.695 1.00 0.00 C ATOM 264 CD1 ILE A 20 -0.721 -3.279 6.863 1.00 0.00 C ATOM 0 H ILE A 20 -4.751 -3.209 6.036 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.992 -4.139 8.170 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.592 -1.360 7.074 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.366 -2.926 5.551 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.468 -1.484 5.983 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.659 -0.629 8.416 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.967 -1.266 9.440 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.529 -2.262 9.112 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.030 -3.463 6.040 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.197 -2.765 7.669 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.109 -4.229 7.230 1.00 0.00 H new ATOM 276 N CYS A 21 -5.819 -2.507 8.609 1.00 0.00 N ATOM 277 CA CYS A 21 -6.831 -2.145 9.594 1.00 0.00 C ATOM 278 C CYS A 21 -8.135 -2.894 9.334 1.00 0.00 C ATOM 279 O CYS A 21 -9.021 -2.935 10.188 1.00 0.00 O ATOM 280 CB CYS A 21 -7.082 -0.636 9.567 1.00 0.00 C ATOM 281 SG CYS A 21 -7.663 -0.007 7.959 1.00 0.00 S ATOM 0 H CYS A 21 -6.085 -2.318 7.643 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.461 -2.427 10.580 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.820 -0.388 10.330 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.160 -0.120 9.835 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.072 -0.656 7.000 1.00 0.00 H new ATOM 286 N HIS A 22 -8.245 -3.485 8.148 1.00 0.00 N ATOM 287 CA HIS A 22 -9.441 -4.233 7.775 1.00 0.00 C ATOM 288 C HIS A 22 -10.663 -3.321 7.739 1.00 0.00 C ATOM 289 O HIS A 22 -11.707 -3.643 8.306 1.00 0.00 O ATOM 290 CB HIS A 22 -9.675 -5.382 8.755 1.00 0.00 C ATOM 291 CG HIS A 22 -8.846 -6.595 8.465 1.00 0.00 C ATOM 292 ND1 HIS A 22 -9.176 -7.857 8.914 1.00 0.00 N ATOM 293 CD2 HIS A 22 -7.696 -6.735 7.766 1.00 0.00 C ATOM 294 CE1 HIS A 22 -8.263 -8.720 8.504 1.00 0.00 C ATOM 295 NE2 HIS A 22 -7.354 -8.064 7.805 1.00 0.00 N ATOM 0 H HIS A 22 -7.521 -3.461 7.430 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.287 -4.643 6.777 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.457 -5.037 9.766 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.729 -5.659 8.733 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.149 -5.947 7.270 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -8.260 -9.781 8.706 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.532 -8.478 7.366 1.00 0.00 H new ATOM 303 N SER A 23 -10.526 -2.180 7.070 1.00 0.00 N ATOM 304 CA SER A 23 -11.618 -1.219 6.965 1.00 0.00 C ATOM 305 C SER A 23 -11.900 -0.875 5.506 1.00 0.00 C ATOM 306 O SER A 23 -10.996 -0.879 4.669 1.00 0.00 O ATOM 307 CB SER A 23 -11.283 0.053 7.746 1.00 0.00 C ATOM 308 OG SER A 23 -11.579 -0.101 9.123 1.00 0.00 O ATOM 0 H SER A 23 -9.670 -1.899 6.593 1.00 0.00 H new ATOM 0 HA SER A 23 -12.512 -1.674 7.392 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.227 0.292 7.622 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.849 0.892 7.341 1.00 0.00 H new ATOM 0 HG SER A 23 -11.354 0.725 9.600 1.00 0.00 H new ATOM 314 N LEU A 24 -13.160 -0.577 5.208 1.00 0.00 N ATOM 315 CA LEU A 24 -13.563 -0.230 3.849 1.00 0.00 C ATOM 316 C LEU A 24 -12.699 0.899 3.297 1.00 0.00 C ATOM 317 O LEU A 24 -12.530 1.937 3.939 1.00 0.00 O ATOM 318 CB LEU A 24 -15.037 0.179 3.823 1.00 0.00 C ATOM 319 CG LEU A 24 -15.791 -0.111 2.525 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.265 0.761 1.395 1.00 0.00 C ATOM 321 CD2 LEU A 24 -15.677 -1.584 2.160 1.00 0.00 C ATOM 0 H LEU A 24 -13.920 -0.569 5.888 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.425 -1.109 3.219 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.549 -0.331 4.639 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.100 1.248 4.025 1.00 0.00 H new ATOM 0 HG LEU A 24 -16.844 0.125 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -15.814 0.540 0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.398 1.811 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.205 0.557 1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.220 -1.772 1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.627 -1.845 2.025 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.102 -2.191 2.959 1.00 0.00 H new ATOM 333 N LEU A 25 -12.158 0.692 2.102 1.00 0.00 N ATOM 334 CA LEU A 25 -11.313 1.694 1.461 1.00 0.00 C ATOM 335 C LEU A 25 -11.845 2.050 0.076 1.00 0.00 C ATOM 336 O LEU A 25 -12.794 1.435 -0.411 1.00 0.00 O ATOM 337 CB LEU A 25 -9.875 1.183 1.351 1.00 0.00 C ATOM 338 CG LEU A 25 -9.713 -0.283 0.951 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.109 -0.486 -0.504 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.282 -0.745 1.184 1.00 0.00 C ATOM 0 H LEU A 25 -12.289 -0.160 1.557 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.327 2.593 2.078 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.347 1.798 0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.383 1.333 2.312 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.374 -0.885 1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.987 -1.536 -0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.150 -0.195 -0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.473 0.127 -1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.186 -1.791 0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.602 -0.138 0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.032 -0.637 2.239 1.00 0.00 H new ATOM 352 N ILE A 26 -11.227 3.044 -0.552 1.00 0.00 N ATOM 353 CA ILE A 26 -11.636 3.478 -1.882 1.00 0.00 C ATOM 354 C ILE A 26 -10.561 4.342 -2.534 1.00 0.00 C ATOM 355 O ILE A 26 -10.075 5.301 -1.935 1.00 0.00 O ATOM 356 CB ILE A 26 -12.956 4.270 -1.834 1.00 0.00 C ATOM 357 CG1 ILE A 26 -13.333 4.762 -3.233 1.00 0.00 C ATOM 358 CG2 ILE A 26 -12.836 5.441 -0.870 1.00 0.00 C ATOM 359 CD1 ILE A 26 -13.669 3.645 -4.196 1.00 0.00 C ATOM 0 H ILE A 26 -10.441 3.564 -0.161 1.00 0.00 H new ATOM 0 HA ILE A 26 -11.784 2.576 -2.477 1.00 0.00 H new ATOM 0 HB ILE A 26 -13.746 3.609 -1.477 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -14.188 5.433 -3.155 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -12.506 5.345 -3.639 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -13.777 5.991 -0.847 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -12.609 5.068 0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -12.036 6.104 -1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -13.927 4.067 -5.167 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.807 2.986 -4.304 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -14.515 3.076 -3.812 1.00 0.00 H new ATOM 371 N GLN A 27 -10.197 3.995 -3.764 1.00 0.00 N ATOM 372 CA GLN A 27 -9.180 4.740 -4.497 1.00 0.00 C ATOM 373 C GLN A 27 -7.838 4.684 -3.775 1.00 0.00 C ATOM 374 O GLN A 27 -7.165 5.701 -3.615 1.00 0.00 O ATOM 375 CB GLN A 27 -9.615 6.195 -4.678 1.00 0.00 C ATOM 376 CG GLN A 27 -10.789 6.365 -5.629 1.00 0.00 C ATOM 377 CD GLN A 27 -11.536 7.665 -5.406 1.00 0.00 C ATOM 378 OE1 GLN A 27 -11.711 8.461 -6.330 1.00 0.00 O ATOM 379 NE2 GLN A 27 -11.983 7.888 -4.175 1.00 0.00 N ATOM 0 H GLN A 27 -10.590 3.204 -4.274 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.064 4.278 -5.478 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.883 6.609 -3.706 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.770 6.775 -5.050 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.427 6.330 -6.657 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.477 5.529 -5.504 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.816 7.201 -3.439 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.494 8.746 -3.965 1.00 0.00 H new ATOM 388 N GLY A 28 -7.454 3.487 -3.340 1.00 0.00 N ATOM 389 CA GLY A 28 -6.194 3.321 -2.640 1.00 0.00 C ATOM 390 C GLY A 28 -5.237 2.405 -3.377 1.00 0.00 C ATOM 391 O GLY A 28 -5.319 2.265 -4.597 1.00 0.00 O ATOM 0 H GLY A 28 -7.993 2.630 -3.460 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.726 4.296 -2.504 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.385 2.918 -1.646 1.00 0.00 H new ATOM 395 N GLN A 29 -4.327 1.782 -2.636 1.00 0.00 N ATOM 396 CA GLN A 29 -3.349 0.877 -3.228 1.00 0.00 C ATOM 397 C GLN A 29 -3.859 -0.560 -3.215 1.00 0.00 C ATOM 398 O GLN A 29 -4.376 -1.036 -2.205 1.00 0.00 O ATOM 399 CB GLN A 29 -2.020 0.966 -2.476 1.00 0.00 C ATOM 400 CG GLN A 29 -1.473 2.380 -2.372 1.00 0.00 C ATOM 401 CD GLN A 29 -0.521 2.723 -3.502 1.00 0.00 C ATOM 402 OE1 GLN A 29 0.296 1.898 -3.911 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.623 3.944 -4.012 1.00 0.00 N ATOM 0 H GLN A 29 -4.246 1.887 -1.625 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.193 1.178 -4.264 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.152 0.562 -1.472 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.285 0.337 -2.978 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.302 3.087 -2.374 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.957 2.496 -1.419 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.315 4.595 -3.642 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.009 4.231 -4.774 1.00 0.00 H new ATOM 412 N SER A 30 -3.711 -1.245 -4.344 1.00 0.00 N ATOM 413 CA SER A 30 -4.161 -2.627 -4.464 1.00 0.00 C ATOM 414 C SER A 30 -3.039 -3.521 -4.982 1.00 0.00 C ATOM 415 O SER A 30 -2.187 -3.082 -5.756 1.00 0.00 O ATOM 416 CB SER A 30 -5.370 -2.713 -5.398 1.00 0.00 C ATOM 417 OG SER A 30 -5.050 -2.228 -6.691 1.00 0.00 O ATOM 0 H SER A 30 -3.283 -0.866 -5.189 1.00 0.00 H new ATOM 0 HA SER A 30 -4.451 -2.976 -3.473 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.708 -3.747 -5.467 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.196 -2.135 -4.983 1.00 0.00 H new ATOM 0 HG SER A 30 -5.838 -2.295 -7.270 1.00 0.00 H new ATOM 423 N CYS A 31 -3.044 -4.777 -4.550 1.00 0.00 N ATOM 424 CA CYS A 31 -2.027 -5.735 -4.969 1.00 0.00 C ATOM 425 C CYS A 31 -2.462 -6.473 -6.232 1.00 0.00 C ATOM 426 O CYS A 31 -3.535 -7.074 -6.272 1.00 0.00 O ATOM 427 CB CYS A 31 -1.750 -6.739 -3.848 1.00 0.00 C ATOM 428 SG CYS A 31 -0.453 -7.955 -4.243 1.00 0.00 S ATOM 0 H CYS A 31 -3.741 -5.156 -3.909 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.113 -5.184 -5.188 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.460 -6.194 -2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.673 -7.271 -3.615 1.00 0.00 H new ATOM 0 HG CYS A 31 0.138 -8.331 -3.148 1.00 0.00 H new ATOM 433 N GLU A 32 -1.621 -6.421 -7.260 1.00 0.00 N ATOM 434 CA GLU A 32 -1.919 -7.084 -8.524 1.00 0.00 C ATOM 435 C GLU A 32 -1.328 -8.491 -8.552 1.00 0.00 C ATOM 436 O GLU A 32 -1.117 -9.067 -9.620 1.00 0.00 O ATOM 437 CB GLU A 32 -1.372 -6.266 -9.696 1.00 0.00 C ATOM 438 CG GLU A 32 -2.214 -5.046 -10.031 1.00 0.00 C ATOM 439 CD GLU A 32 -3.485 -5.402 -10.777 1.00 0.00 C ATOM 440 OE1 GLU A 32 -3.977 -6.537 -10.603 1.00 0.00 O ATOM 441 OE2 GLU A 32 -3.988 -4.547 -11.535 1.00 0.00 O ATOM 0 H GLU A 32 -0.729 -5.927 -7.242 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.002 -7.161 -8.618 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.358 -5.944 -9.461 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.308 -6.906 -10.576 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.472 -4.523 -9.110 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.624 -4.356 -10.635 1.00 0.00 H new ATOM 448 N THR A 33 -1.063 -9.040 -7.371 1.00 0.00 N ATOM 449 CA THR A 33 -0.496 -10.378 -7.259 1.00 0.00 C ATOM 450 C THR A 33 -1.484 -11.341 -6.611 1.00 0.00 C ATOM 451 O THR A 33 -1.905 -12.322 -7.227 1.00 0.00 O ATOM 452 CB THR A 33 0.808 -10.368 -6.439 1.00 0.00 C ATOM 453 OG1 THR A 33 1.781 -9.532 -7.075 1.00 0.00 O ATOM 454 CG2 THR A 33 1.363 -11.777 -6.289 1.00 0.00 C ATOM 0 H THR A 33 -1.232 -8.578 -6.478 1.00 0.00 H new ATOM 0 HA THR A 33 -0.277 -10.715 -8.272 1.00 0.00 H new ATOM 0 HB THR A 33 0.585 -9.974 -5.447 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.606 -9.530 -6.546 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.284 -11.745 -5.707 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.632 -12.404 -5.778 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.571 -12.193 -7.275 1.00 0.00 H new ATOM 462 N CYS A 34 -1.851 -11.057 -5.367 1.00 0.00 N ATOM 463 CA CYS A 34 -2.790 -11.898 -4.635 1.00 0.00 C ATOM 464 C CYS A 34 -4.215 -11.372 -4.775 1.00 0.00 C ATOM 465 O CYS A 34 -5.135 -12.120 -5.103 1.00 0.00 O ATOM 466 CB CYS A 34 -2.402 -11.964 -3.156 1.00 0.00 C ATOM 467 SG CYS A 34 -2.296 -10.338 -2.342 1.00 0.00 S ATOM 0 H CYS A 34 -1.512 -10.250 -4.844 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.748 -12.901 -5.060 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.132 -12.576 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.439 -12.467 -3.066 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.558 -9.542 -3.057 1.00 0.00 H new ATOM 472 N GLY A 35 -4.390 -10.078 -4.524 1.00 0.00 N ATOM 473 CA GLY A 35 -5.705 -9.473 -4.627 1.00 0.00 C ATOM 474 C GLY A 35 -6.092 -8.708 -3.377 1.00 0.00 C ATOM 475 O GLY A 35 -7.275 -8.569 -3.068 1.00 0.00 O ATOM 0 H GLY A 35 -3.644 -9.438 -4.251 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.725 -8.798 -5.483 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.445 -10.250 -4.817 1.00 0.00 H new ATOM 479 N ILE A 36 -5.092 -8.212 -2.656 1.00 0.00 N ATOM 480 CA ILE A 36 -5.333 -7.458 -1.432 1.00 0.00 C ATOM 481 C ILE A 36 -4.904 -6.003 -1.589 1.00 0.00 C ATOM 482 O ILE A 36 -3.884 -5.710 -2.213 1.00 0.00 O ATOM 483 CB ILE A 36 -4.588 -8.075 -0.234 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.083 -7.834 -0.363 1.00 0.00 C ATOM 485 CG2 ILE A 36 -4.885 -9.564 -0.136 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.619 -6.547 0.284 1.00 0.00 C ATOM 0 H ILE A 36 -4.107 -8.319 -2.898 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.406 -7.500 -1.242 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.937 -7.594 0.680 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.549 -8.671 0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.815 -7.817 -1.419 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.351 -9.986 0.716 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.957 -9.713 -0.003 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.560 -10.061 -1.050 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.542 -6.442 0.154 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.125 -5.702 -0.183 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.855 -6.569 1.348 1.00 0.00 H new ATOM 498 N ARG A 37 -5.688 -5.095 -1.017 1.00 0.00 N ATOM 499 CA ARG A 37 -5.389 -3.671 -1.093 1.00 0.00 C ATOM 500 C ARG A 37 -5.264 -3.066 0.303 1.00 0.00 C ATOM 501 O ARG A 37 -5.690 -3.666 1.289 1.00 0.00 O ATOM 502 CB ARG A 37 -6.478 -2.940 -1.881 1.00 0.00 C ATOM 503 CG ARG A 37 -7.889 -3.351 -1.494 1.00 0.00 C ATOM 504 CD ARG A 37 -8.870 -3.116 -2.632 1.00 0.00 C ATOM 505 NE ARG A 37 -8.685 -4.072 -3.720 1.00 0.00 N ATOM 506 CZ ARG A 37 -9.061 -3.841 -4.973 1.00 0.00 C ATOM 507 NH1 ARG A 37 -9.640 -2.692 -5.294 1.00 0.00 N ATOM 508 NH2 ARG A 37 -8.859 -4.760 -5.908 1.00 0.00 N ATOM 0 H ARG A 37 -6.535 -5.321 -0.496 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.436 -3.553 -1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.367 -1.867 -1.728 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.333 -3.128 -2.945 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.899 -4.405 -1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.206 -2.787 -0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.889 -3.191 -2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.746 -2.103 -3.014 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.243 -4.966 -3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.798 -1.983 -4.578 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.928 -2.517 -6.257 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.414 -5.645 -5.665 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.148 -4.581 -6.870 1.00 0.00 H new ATOM 522 N MET A 38 -4.677 -1.876 0.376 1.00 0.00 N ATOM 523 CA MET A 38 -4.497 -1.191 1.651 1.00 0.00 C ATOM 524 C MET A 38 -4.723 0.310 1.498 1.00 0.00 C ATOM 525 O MET A 38 -4.611 0.856 0.400 1.00 0.00 O ATOM 526 CB MET A 38 -3.094 -1.454 2.202 1.00 0.00 C ATOM 527 CG MET A 38 -2.761 -2.931 2.337 1.00 0.00 C ATOM 528 SD MET A 38 -1.038 -3.294 1.951 1.00 0.00 S ATOM 529 CE MET A 38 -0.240 -2.818 3.482 1.00 0.00 C ATOM 0 H MET A 38 -4.318 -1.366 -0.432 1.00 0.00 H new ATOM 0 HA MET A 38 -5.234 -1.582 2.353 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.361 -0.983 1.547 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.001 -0.978 3.178 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.977 -3.256 3.355 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.407 -3.507 1.674 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.836 -2.746 3.324 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.625 -1.852 3.808 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.445 -3.567 4.247 1.00 0.00 H new ATOM 539 N HIS A 39 -5.042 0.971 2.606 1.00 0.00 N ATOM 540 CA HIS A 39 -5.283 2.410 2.594 1.00 0.00 C ATOM 541 C HIS A 39 -4.010 3.171 2.237 1.00 0.00 C ATOM 542 O HIS A 39 -2.935 2.582 2.113 1.00 0.00 O ATOM 543 CB HIS A 39 -5.802 2.872 3.956 1.00 0.00 C ATOM 544 CG HIS A 39 -7.218 2.467 4.226 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.554 1.322 4.919 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.388 3.061 3.894 1.00 0.00 C ATOM 547 CE1 HIS A 39 -8.870 1.230 4.999 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.399 2.272 4.386 1.00 0.00 N ATOM 0 H HIS A 39 -5.140 0.534 3.523 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.036 2.621 1.835 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.161 2.464 4.737 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.726 3.958 4.016 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -6.891 0.652 5.308 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.505 3.983 3.345 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.419 0.437 5.484 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.397 2.461 4.293 1.00 0.00 H new ATOM 556 N LEU A 40 -4.138 4.483 2.071 1.00 0.00 N ATOM 557 CA LEU A 40 -2.998 5.326 1.727 1.00 0.00 C ATOM 558 C LEU A 40 -1.991 5.374 2.872 1.00 0.00 C ATOM 559 O LEU A 40 -0.818 5.037 2.714 1.00 0.00 O ATOM 560 CB LEU A 40 -3.469 6.741 1.387 1.00 0.00 C ATOM 561 CG LEU A 40 -3.739 7.021 -0.092 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.448 6.955 -0.893 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.761 6.037 -0.643 1.00 0.00 C ATOM 0 H LEU A 40 -5.020 4.986 2.169 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.508 4.894 0.855 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.382 6.943 1.947 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.717 7.447 1.739 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.147 8.028 -0.182 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.660 7.157 -1.943 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.747 7.699 -0.515 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.010 5.962 -0.796 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.941 6.251 -1.697 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.381 5.021 -0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.695 6.133 -0.089 1.00 0.00 H new ATOM 575 N PRO A 41 -2.459 5.802 4.054 1.00 0.00 N ATOM 576 CA PRO A 41 -1.617 5.902 5.249 1.00 0.00 C ATOM 577 C PRO A 41 -1.216 4.534 5.792 1.00 0.00 C ATOM 578 O PRO A 41 -0.312 4.424 6.621 1.00 0.00 O ATOM 579 CB PRO A 41 -2.511 6.634 6.253 1.00 0.00 C ATOM 580 CG PRO A 41 -3.902 6.331 5.813 1.00 0.00 C ATOM 581 CD PRO A 41 -3.847 6.220 4.315 1.00 0.00 C ATOM 0 HA PRO A 41 -0.677 6.413 5.043 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.333 6.285 7.270 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.318 7.707 6.246 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.260 5.403 6.260 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.589 7.119 6.121 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.564 5.490 3.940 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.078 7.170 3.833 1.00 0.00 H new ATOM 589 N CYS A 42 -1.892 3.493 5.318 1.00 0.00 N ATOM 590 CA CYS A 42 -1.607 2.132 5.755 1.00 0.00 C ATOM 591 C CYS A 42 -0.460 1.531 4.948 1.00 0.00 C ATOM 592 O CYS A 42 0.385 0.816 5.488 1.00 0.00 O ATOM 593 CB CYS A 42 -2.855 1.258 5.617 1.00 0.00 C ATOM 594 SG CYS A 42 -4.111 1.545 6.905 1.00 0.00 S ATOM 0 H CYS A 42 -2.642 3.566 4.630 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.311 2.168 6.803 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.304 1.437 4.640 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.556 0.210 5.643 1.00 0.00 H new ATOM 0 HG CYS A 42 -4.655 2.712 6.728 1.00 0.00 H new ATOM 599 N VAL A 43 -0.436 1.827 3.653 1.00 0.00 N ATOM 600 CA VAL A 43 0.608 1.318 2.771 1.00 0.00 C ATOM 601 C VAL A 43 1.969 1.898 3.139 1.00 0.00 C ATOM 602 O VAL A 43 2.945 1.165 3.298 1.00 0.00 O ATOM 603 CB VAL A 43 0.305 1.643 1.296 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.420 1.132 0.397 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.036 1.053 0.886 1.00 0.00 C ATOM 0 H VAL A 43 -1.128 2.417 3.191 1.00 0.00 H new ATOM 0 HA VAL A 43 0.631 0.236 2.899 1.00 0.00 H new ATOM 0 HB VAL A 43 0.249 2.726 1.184 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.189 1.371 -0.641 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.360 1.607 0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.512 0.052 0.509 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.234 1.292 -0.159 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.011 -0.029 1.012 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.825 1.473 1.510 1.00 0.00 H new ATOM 615 N ALA A 44 2.027 3.219 3.272 1.00 0.00 N ATOM 616 CA ALA A 44 3.268 3.897 3.624 1.00 0.00 C ATOM 617 C ALA A 44 3.746 3.483 5.011 1.00 0.00 C ATOM 618 O ALA A 44 4.899 3.089 5.190 1.00 0.00 O ATOM 619 CB ALA A 44 3.082 5.406 3.557 1.00 0.00 C ATOM 0 H ALA A 44 1.229 3.841 3.141 1.00 0.00 H new ATOM 0 HA ALA A 44 4.031 3.603 2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.017 5.900 3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.795 5.693 2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.301 5.708 4.255 1.00 0.00 H new ATOM 625 N LYS A 45 2.854 3.575 5.992 1.00 0.00 N ATOM 626 CA LYS A 45 3.184 3.209 7.364 1.00 0.00 C ATOM 627 C LYS A 45 3.816 1.822 7.420 1.00 0.00 C ATOM 628 O LYS A 45 4.637 1.538 8.294 1.00 0.00 O ATOM 629 CB LYS A 45 1.929 3.245 8.239 1.00 0.00 C ATOM 630 CG LYS A 45 2.225 3.233 9.729 1.00 0.00 C ATOM 631 CD LYS A 45 1.073 3.812 10.531 1.00 0.00 C ATOM 632 CE LYS A 45 1.562 4.482 11.806 1.00 0.00 C ATOM 633 NZ LYS A 45 2.066 5.860 11.550 1.00 0.00 N ATOM 0 H LYS A 45 1.896 3.900 5.862 1.00 0.00 H new ATOM 0 HA LYS A 45 3.905 3.933 7.743 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.354 4.139 7.999 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.302 2.388 7.995 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.418 2.211 10.054 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.131 3.807 9.926 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.533 4.537 9.922 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.369 3.019 10.783 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.749 4.522 12.531 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.356 3.882 12.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.390 6.283 12.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.859 5.820 10.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.302 6.440 11.150 1.00 0.00 H new ATOM 647 N TYR A 46 3.431 0.963 6.483 1.00 0.00 N ATOM 648 CA TYR A 46 3.960 -0.395 6.428 1.00 0.00 C ATOM 649 C TYR A 46 5.180 -0.467 5.515 1.00 0.00 C ATOM 650 O TYR A 46 5.967 -1.411 5.584 1.00 0.00 O ATOM 651 CB TYR A 46 2.884 -1.364 5.936 1.00 0.00 C ATOM 652 CG TYR A 46 3.116 -2.795 6.365 1.00 0.00 C ATOM 653 CD1 TYR A 46 3.150 -3.141 7.710 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.301 -3.801 5.425 1.00 0.00 C ATOM 655 CE1 TYR A 46 3.362 -4.447 8.106 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.512 -5.110 5.812 1.00 0.00 C ATOM 657 CZ TYR A 46 3.543 -5.428 7.154 1.00 0.00 C ATOM 658 OH TYR A 46 3.754 -6.731 7.544 1.00 0.00 O ATOM 0 H TYR A 46 2.755 1.182 5.751 1.00 0.00 H new ATOM 0 HA TYR A 46 4.264 -0.681 7.435 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.913 -1.035 6.307 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.840 -1.322 4.848 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.008 -2.376 8.459 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.279 -3.555 4.374 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.386 -4.699 9.156 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.652 -5.880 5.068 1.00 0.00 H new ATOM 0 HH TYR A 46 3.861 -7.297 6.751 1.00 0.00 H new ATOM 668 N PHE A 47 5.332 0.539 4.660 1.00 0.00 N ATOM 669 CA PHE A 47 6.455 0.592 3.732 1.00 0.00 C ATOM 670 C PHE A 47 7.211 1.911 3.866 1.00 0.00 C ATOM 671 O PHE A 47 7.668 2.479 2.875 1.00 0.00 O ATOM 672 CB PHE A 47 5.965 0.416 2.293 1.00 0.00 C ATOM 673 CG PHE A 47 5.175 -0.843 2.078 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.487 -2.000 2.775 1.00 0.00 C ATOM 675 CD2 PHE A 47 4.122 -0.871 1.179 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.762 -3.160 2.580 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.393 -2.029 0.980 1.00 0.00 C ATOM 678 CZ PHE A 47 3.714 -3.175 1.681 1.00 0.00 C ATOM 0 H PHE A 47 4.691 1.329 4.591 1.00 0.00 H new ATOM 0 HA PHE A 47 7.135 -0.223 3.979 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.349 1.273 2.020 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.824 0.415 1.623 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.306 -1.995 3.479 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.867 0.022 0.627 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.015 -4.054 3.130 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.573 -2.037 0.277 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.147 -4.081 1.526 1.00 0.00 H new ATOM 688 N GLN A 48 7.336 2.391 5.099 1.00 0.00 N ATOM 689 CA GLN A 48 8.035 3.643 5.363 1.00 0.00 C ATOM 690 C GLN A 48 9.402 3.383 5.988 1.00 0.00 C ATOM 691 O GLN A 48 10.343 4.150 5.788 1.00 0.00 O ATOM 692 CB GLN A 48 7.200 4.532 6.287 1.00 0.00 C ATOM 693 CG GLN A 48 6.909 3.901 7.639 1.00 0.00 C ATOM 694 CD GLN A 48 6.573 4.929 8.702 1.00 0.00 C ATOM 695 OE1 GLN A 48 5.484 4.913 9.275 1.00 0.00 O ATOM 696 NE2 GLN A 48 7.511 5.830 8.971 1.00 0.00 N ATOM 0 H GLN A 48 6.963 1.932 5.930 1.00 0.00 H new ATOM 0 HA GLN A 48 8.182 4.155 4.412 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.724 5.475 6.441 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.256 4.768 5.795 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.078 3.203 7.539 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.775 3.322 7.960 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.400 5.806 8.471 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.343 6.546 9.677 1.00 0.00 H new ATOM 755 N PRO A 53 9.351 -2.693 -0.129 1.00 0.00 N ATOM 756 CA PRO A 53 7.960 -2.907 0.278 1.00 0.00 C ATOM 757 C PRO A 53 7.451 -4.293 -0.101 1.00 0.00 C ATOM 758 O PRO A 53 7.409 -4.648 -1.279 1.00 0.00 O ATOM 759 CB PRO A 53 7.195 -1.827 -0.492 1.00 0.00 C ATOM 760 CG PRO A 53 8.044 -1.537 -1.681 1.00 0.00 C ATOM 761 CD PRO A 53 9.466 -1.721 -1.230 1.00 0.00 C ATOM 0 HA PRO A 53 7.838 -2.846 1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.206 -2.177 -0.788 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.049 -0.935 0.117 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.806 -2.211 -2.504 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.877 -0.522 -2.041 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.097 -2.098 -2.035 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.906 -0.782 -0.893 1.00 0.00 H new ATOM 769 N ARG A 54 7.065 -5.073 0.904 1.00 0.00 N ATOM 770 CA ARG A 54 6.560 -6.421 0.675 1.00 0.00 C ATOM 771 C ARG A 54 5.105 -6.539 1.118 1.00 0.00 C ATOM 772 O ARG A 54 4.713 -5.994 2.150 1.00 0.00 O ATOM 773 CB ARG A 54 7.417 -7.444 1.423 1.00 0.00 C ATOM 774 CG ARG A 54 8.796 -7.643 0.817 1.00 0.00 C ATOM 775 CD ARG A 54 9.558 -8.757 1.518 1.00 0.00 C ATOM 776 NE ARG A 54 9.996 -8.363 2.854 1.00 0.00 N ATOM 777 CZ ARG A 54 10.328 -9.229 3.805 1.00 0.00 C ATOM 778 NH1 ARG A 54 10.272 -10.533 3.567 1.00 0.00 N ATOM 779 NH2 ARG A 54 10.717 -8.793 4.996 1.00 0.00 N ATOM 0 H ARG A 54 7.093 -4.794 1.885 1.00 0.00 H new ATOM 0 HA ARG A 54 6.614 -6.625 -0.394 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.528 -7.124 2.459 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.895 -8.401 1.439 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.698 -7.879 -0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.362 -6.714 0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 54 8.924 -9.640 1.590 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.425 -9.035 0.919 1.00 0.00 H new ATOM 0 HE ARG A 54 10.050 -7.367 3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.974 -10.872 2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.527 -11.196 4.299 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.762 -7.791 5.183 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.972 -9.460 5.725 1.00 0.00 H new ATOM 793 N CYS A 55 4.308 -7.253 0.330 1.00 0.00 N ATOM 794 CA CYS A 55 2.896 -7.443 0.639 1.00 0.00 C ATOM 795 C CYS A 55 2.723 -8.316 1.879 1.00 0.00 C ATOM 796 O CYS A 55 3.283 -9.407 1.983 1.00 0.00 O ATOM 797 CB CYS A 55 2.173 -8.077 -0.550 1.00 0.00 C ATOM 798 SG CYS A 55 0.362 -8.153 -0.365 1.00 0.00 S ATOM 0 H CYS A 55 4.617 -7.710 -0.528 1.00 0.00 H new ATOM 0 HA CYS A 55 2.459 -6.465 0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.412 -7.511 -1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.555 -9.087 -0.697 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.201 -7.482 -1.326 1.00 0.00 H new ATOM 803 N PRO A 56 1.928 -7.826 2.842 1.00 0.00 N ATOM 804 CA PRO A 56 1.662 -8.545 4.091 1.00 0.00 C ATOM 805 C PRO A 56 0.800 -9.784 3.874 1.00 0.00 C ATOM 806 O PRO A 56 0.396 -10.447 4.830 1.00 0.00 O ATOM 807 CB PRO A 56 0.914 -7.515 4.941 1.00 0.00 C ATOM 808 CG PRO A 56 0.283 -6.595 3.953 1.00 0.00 C ATOM 809 CD PRO A 56 1.228 -6.532 2.785 1.00 0.00 C ATOM 0 HA PRO A 56 2.578 -8.914 4.552 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.165 -7.992 5.573 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.594 -6.979 5.603 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.695 -6.965 3.644 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.128 -5.606 4.384 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.695 -6.405 1.843 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.921 -5.696 2.874 1.00 0.00 H new ATOM 817 N HIS A 57 0.520 -10.091 2.611 1.00 0.00 N ATOM 818 CA HIS A 57 -0.294 -11.252 2.269 1.00 0.00 C ATOM 819 C HIS A 57 0.521 -12.274 1.481 1.00 0.00 C ATOM 820 O HIS A 57 0.814 -13.363 1.974 1.00 0.00 O ATOM 821 CB HIS A 57 -1.517 -10.823 1.457 1.00 0.00 C ATOM 822 CG HIS A 57 -2.458 -11.947 1.152 1.00 0.00 C ATOM 823 ND1 HIS A 57 -3.493 -12.310 1.987 1.00 0.00 N ATOM 824 CD2 HIS A 57 -2.516 -12.790 0.094 1.00 0.00 C ATOM 825 CE1 HIS A 57 -4.147 -13.328 1.457 1.00 0.00 C ATOM 826 NE2 HIS A 57 -3.575 -13.638 0.308 1.00 0.00 N ATOM 0 H HIS A 57 0.845 -9.552 1.808 1.00 0.00 H new ATOM 0 HA HIS A 57 -0.628 -11.717 3.197 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.054 -10.049 2.006 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.183 -10.376 0.521 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -1.853 -12.795 -0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -5.004 -13.823 1.890 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -3.872 -14.386 -0.319 1.00 0.00 H new ATOM 834 N CYS A 58 0.883 -11.915 0.254 1.00 0.00 N ATOM 835 CA CYS A 58 1.663 -12.800 -0.603 1.00 0.00 C ATOM 836 C CYS A 58 3.152 -12.690 -0.288 1.00 0.00 C ATOM 837 O CYS A 58 3.914 -13.631 -0.506 1.00 0.00 O ATOM 838 CB CYS A 58 1.416 -12.466 -2.076 1.00 0.00 C ATOM 839 SG CYS A 58 1.690 -10.715 -2.497 1.00 0.00 S ATOM 0 H CYS A 58 0.649 -11.017 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 58 1.344 -13.824 -0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.070 -13.083 -2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.391 -12.734 -2.331 1.00 0.00 H new ATOM 0 HG CYS A 58 0.973 -9.963 -1.715 1.00 0.00 H new ATOM 844 N ASN A 59 3.558 -11.534 0.226 1.00 0.00 N ATOM 845 CA ASN A 59 4.956 -11.300 0.571 1.00 0.00 C ATOM 846 C ASN A 59 5.795 -11.073 -0.683 1.00 0.00 C ATOM 847 O ASN A 59 6.934 -11.532 -0.771 1.00 0.00 O ATOM 848 CB ASN A 59 5.512 -12.484 1.364 1.00 0.00 C ATOM 849 CG ASN A 59 6.719 -12.104 2.199 1.00 0.00 C ATOM 850 OD1 ASN A 59 6.592 -11.441 3.228 1.00 0.00 O ATOM 851 ND2 ASN A 59 7.899 -12.525 1.759 1.00 0.00 N ATOM 0 H ASN A 59 2.939 -10.745 0.413 1.00 0.00 H new ATOM 0 HA ASN A 59 5.007 -10.403 1.188 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.733 -12.880 2.015 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.787 -13.282 0.675 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.747 -12.301 2.280 1.00 0.00 H new ATOM 0 HD22 ASN A 59 7.957 -13.072 0.900 1.00 0.00 H new ATOM 858 N ASP A 60 5.224 -10.363 -1.650 1.00 0.00 N ATOM 859 CA ASP A 60 5.920 -10.074 -2.898 1.00 0.00 C ATOM 860 C ASP A 60 6.078 -8.569 -3.096 1.00 0.00 C ATOM 861 O ASP A 60 5.286 -7.779 -2.583 1.00 0.00 O ATOM 862 CB ASP A 60 5.163 -10.680 -4.081 1.00 0.00 C ATOM 863 CG ASP A 60 5.160 -12.195 -4.052 1.00 0.00 C ATOM 864 OD1 ASP A 60 4.441 -12.771 -3.208 1.00 0.00 O ATOM 865 OD2 ASP A 60 5.876 -12.805 -4.873 1.00 0.00 O ATOM 0 H ASP A 60 4.281 -9.977 -1.593 1.00 0.00 H new ATOM 0 HA ASP A 60 6.912 -10.521 -2.844 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.135 -10.317 -4.075 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.616 -10.338 -5.012 1.00 0.00 H new ATOM 870 N TYR A 61 7.106 -8.181 -3.842 1.00 0.00 N ATOM 871 CA TYR A 61 7.371 -6.772 -4.105 1.00 0.00 C ATOM 872 C TYR A 61 6.085 -6.034 -4.467 1.00 0.00 C ATOM 873 O TYR A 61 5.333 -6.467 -5.340 1.00 0.00 O ATOM 874 CB TYR A 61 8.391 -6.624 -5.235 1.00 0.00 C ATOM 875 CG TYR A 61 8.464 -5.227 -5.807 1.00 0.00 C ATOM 876 CD1 TYR A 61 7.518 -4.779 -6.722 1.00 0.00 C ATOM 877 CD2 TYR A 61 9.477 -4.353 -5.432 1.00 0.00 C ATOM 878 CE1 TYR A 61 7.582 -3.503 -7.247 1.00 0.00 C ATOM 879 CE2 TYR A 61 9.548 -3.075 -5.951 1.00 0.00 C ATOM 880 CZ TYR A 61 8.598 -2.655 -6.859 1.00 0.00 C ATOM 881 OH TYR A 61 8.663 -1.383 -7.379 1.00 0.00 O ATOM 0 H TYR A 61 7.770 -8.823 -4.275 1.00 0.00 H new ATOM 0 HA TYR A 61 7.779 -6.331 -3.196 1.00 0.00 H new ATOM 0 HB2 TYR A 61 9.376 -6.907 -4.863 1.00 0.00 H new ATOM 0 HB3 TYR A 61 8.139 -7.322 -6.034 1.00 0.00 H new ATOM 0 HD1 TYR A 61 6.720 -5.440 -7.027 1.00 0.00 H new ATOM 0 HD2 TYR A 61 10.222 -4.679 -4.722 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.840 -3.171 -7.958 1.00 0.00 H new ATOM 0 HE2 TYR A 61 10.342 -2.409 -5.648 1.00 0.00 H new ATOM 0 HH TYR A 61 9.437 -0.915 -7.002 1.00 0.00 H new ATOM 891 N TRP A 62 5.840 -4.919 -3.789 1.00 0.00 N ATOM 892 CA TRP A 62 4.646 -4.120 -4.038 1.00 0.00 C ATOM 893 C TRP A 62 4.532 -3.756 -5.514 1.00 0.00 C ATOM 894 O TRP A 62 5.342 -3.004 -6.057 1.00 0.00 O ATOM 895 CB TRP A 62 4.671 -2.848 -3.188 1.00 0.00 C ATOM 896 CG TRP A 62 3.308 -2.288 -2.917 1.00 0.00 C ATOM 897 CD1 TRP A 62 2.875 -1.020 -3.182 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.200 -2.976 -2.326 1.00 0.00 C ATOM 899 NE1 TRP A 62 1.566 -0.878 -2.792 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.128 -2.064 -2.264 1.00 0.00 C ATOM 901 CE3 TRP A 62 2.008 -4.274 -1.845 1.00 0.00 C ATOM 902 CZ2 TRP A 62 -0.115 -2.411 -1.740 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.775 -4.617 -1.325 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.274 -3.689 -1.276 1.00 0.00 C ATOM 0 H TRP A 62 6.452 -4.548 -3.063 1.00 0.00 H new ATOM 0 HA TRP A 62 3.777 -4.717 -3.762 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.163 -3.063 -2.239 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.272 -2.093 -3.695 1.00 0.00 H new ATOM 0 HD1 TRP A 62 3.474 -0.243 -3.632 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.010 -0.028 -2.881 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.810 -4.997 -1.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.925 -1.697 -1.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.617 -5.617 -0.950 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.227 -3.988 -0.864 1.00 0.00 H new ATOM 915 N PRO A 63 3.505 -4.302 -6.182 1.00 0.00 N ATOM 916 CA PRO A 63 3.261 -4.048 -7.605 1.00 0.00 C ATOM 917 C PRO A 63 2.801 -2.618 -7.868 1.00 0.00 C ATOM 918 O PRO A 63 2.488 -2.255 -9.003 1.00 0.00 O ATOM 919 CB PRO A 63 2.150 -5.040 -7.957 1.00 0.00 C ATOM 920 CG PRO A 63 1.448 -5.296 -6.669 1.00 0.00 C ATOM 921 CD PRO A 63 2.501 -5.208 -5.599 1.00 0.00 C ATOM 0 HA PRO A 63 4.165 -4.170 -8.202 1.00 0.00 H new ATOM 0 HB2 PRO A 63 1.471 -4.626 -8.702 1.00 0.00 H new ATOM 0 HB3 PRO A 63 2.559 -5.960 -8.375 1.00 0.00 H new ATOM 0 HG2 PRO A 63 0.659 -4.562 -6.502 1.00 0.00 H new ATOM 0 HG3 PRO A 63 0.975 -6.278 -6.671 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.095 -4.813 -4.668 1.00 0.00 H new ATOM 0 HD3 PRO A 63 2.926 -6.186 -5.372 1.00 0.00 H new ATOM 929 N HIS A 64 2.762 -1.810 -6.813 1.00 0.00 N ATOM 930 CA HIS A 64 2.340 -0.418 -6.931 1.00 0.00 C ATOM 931 C HIS A 64 3.332 0.510 -6.238 1.00 0.00 C ATOM 932 O HIS A 64 4.314 0.057 -5.650 1.00 0.00 O ATOM 933 CB HIS A 64 0.946 -0.233 -6.332 1.00 0.00 C ATOM 934 CG HIS A 64 0.175 0.894 -6.946 1.00 0.00 C ATOM 935 ND1 HIS A 64 -0.816 1.667 -6.443 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 0.390 1.340 -8.234 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -1.177 2.557 -7.425 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 -0.434 2.339 -8.495 1.00 0.00 N flip ATOM 0 H HIS A 64 3.017 -2.095 -5.867 1.00 0.00 H new ATOM 0 HA HIS A 64 2.308 -0.162 -7.990 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.382 -1.157 -6.454 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.040 -0.056 -5.261 1.00 0.00 H new ATOM 0 HD2 HIS A 64 1.118 0.936 -8.921 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.944 3.312 -7.337 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -0.487 2.854 -9.374 1.00 0.00 H new ATOM 946 N GLU A 65 3.069 1.811 -6.312 1.00 0.00 N ATOM 947 CA GLU A 65 3.941 2.803 -5.693 1.00 0.00 C ATOM 948 C GLU A 65 3.631 2.946 -4.205 1.00 0.00 C ATOM 949 O GLU A 65 2.622 2.434 -3.719 1.00 0.00 O ATOM 950 CB GLU A 65 3.786 4.156 -6.389 1.00 0.00 C ATOM 951 CG GLU A 65 2.454 4.834 -6.114 1.00 0.00 C ATOM 952 CD GLU A 65 2.326 6.174 -6.813 1.00 0.00 C ATOM 953 OE1 GLU A 65 2.935 6.343 -7.889 1.00 0.00 O ATOM 954 OE2 GLU A 65 1.616 7.053 -6.282 1.00 0.00 O ATOM 0 H GLU A 65 2.260 2.203 -6.794 1.00 0.00 H new ATOM 0 HA GLU A 65 4.971 2.463 -5.802 1.00 0.00 H new ATOM 0 HB2 GLU A 65 4.593 4.815 -6.067 1.00 0.00 H new ATOM 0 HB3 GLU A 65 3.898 4.017 -7.464 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.644 4.180 -6.438 1.00 0.00 H new ATOM 0 HG3 GLU A 65 2.338 4.976 -5.040 1.00 0.00 H new ATOM 961 N ILE A 66 4.506 3.643 -3.489 1.00 0.00 N ATOM 962 CA ILE A 66 4.326 3.854 -2.058 1.00 0.00 C ATOM 963 C ILE A 66 3.844 5.271 -1.767 1.00 0.00 C ATOM 964 O ILE A 66 4.498 6.257 -2.106 1.00 0.00 O ATOM 965 CB ILE A 66 5.633 3.599 -1.283 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.184 2.210 -1.612 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.397 3.740 0.213 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.328 1.080 -1.086 1.00 0.00 C ATOM 0 H ILE A 66 5.347 4.071 -3.876 1.00 0.00 H new ATOM 0 HA ILE A 66 3.571 3.141 -1.727 1.00 0.00 H new ATOM 0 HB ILE A 66 6.370 4.343 -1.587 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.277 2.112 -2.694 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.188 2.118 -1.197 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.329 3.557 0.747 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.045 4.748 0.432 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.647 3.016 0.533 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.779 0.125 -1.356 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.256 1.153 -0.001 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.331 1.146 -1.521 1.00 0.00 H new ATOM 980 N PRO A 67 2.673 5.376 -1.122 1.00 0.00 N ATOM 981 CA PRO A 67 2.077 6.668 -0.769 1.00 0.00 C ATOM 982 C PRO A 67 2.857 7.386 0.328 1.00 0.00 C ATOM 983 O PRO A 67 3.931 6.941 0.732 1.00 0.00 O ATOM 984 CB PRO A 67 0.680 6.291 -0.272 1.00 0.00 C ATOM 985 CG PRO A 67 0.814 4.885 0.204 1.00 0.00 C ATOM 986 CD PRO A 67 1.839 4.242 -0.688 1.00 0.00 C ATOM 0 HA PRO A 67 2.072 7.358 -1.613 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.354 6.952 0.531 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -0.059 6.370 -1.070 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.130 4.854 1.247 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.139 4.360 0.144 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.424 3.494 -0.153 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.375 3.737 -1.535 1.00 0.00 H new ATOM 994 N LYS A 68 2.309 8.498 0.806 1.00 0.00 N ATOM 995 CA LYS A 68 2.952 9.277 1.857 1.00 0.00 C ATOM 996 C LYS A 68 1.980 9.558 2.998 1.00 0.00 C ATOM 997 O LYS A 68 0.765 9.444 2.833 1.00 0.00 O ATOM 998 CB LYS A 68 3.485 10.595 1.291 1.00 0.00 C ATOM 999 CG LYS A 68 4.579 11.223 2.138 1.00 0.00 C ATOM 1000 CD LYS A 68 5.372 12.252 1.350 1.00 0.00 C ATOM 1001 CE LYS A 68 6.115 13.207 2.272 1.00 0.00 C ATOM 1002 NZ LYS A 68 6.967 14.162 1.510 1.00 0.00 N ATOM 0 H LYS A 68 1.421 8.880 0.482 1.00 0.00 H new ATOM 0 HA LYS A 68 3.785 8.694 2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 68 3.870 10.420 0.287 1.00 0.00 H new ATOM 0 HB3 LYS A 68 2.660 11.301 1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.136 11.697 3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.251 10.445 2.502 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.084 11.744 0.700 1.00 0.00 H new ATOM 0 HD3 LYS A 68 4.698 12.817 0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 68 5.397 13.762 2.875 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.737 12.636 2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.457 14.796 2.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.669 13.633 0.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.371 14.725 0.870 1.00 0.00 H new