USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 412 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 39 CYS SG : rot 27:sc= -0.245 USER MOD Set 1.2: A 42 CYS SG : rot 32:sc= -0.0455 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -4.29! C(o=-14!,f=-13!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -8.45! C(o=-13!,f=-14!) USER MOD Set 2.1: A 38 HIS : no HD1:sc= 0.0383 K(o=1.2,f=-4) USER MOD Set 2.2: A 47 SER OG : rot 105:sc= 1.21 USER MOD Set 3.1: A 24 CYS SG : rot 149:sc= 0.315 USER MOD Set 3.2: A 26 ASN :FLIP amide:sc= -0.673! C(o=-9.9!,f=-4.7!) USER MOD Set 3.3: A 27 CYS SG : rot -52:sc= -1.85! USER MOD Set 3.4: A 51 CYS SG : rot -130:sc= -0.717 USER MOD Set 3.5: A 54 CYS SG : rot -102:sc= -0.602 USER MOD Set 3.6: A 57 CYS SG : rot 150:sc= -1.19! USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc=-0.00668 X(o=-0.0067,f=-0.006) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -2.79 K(o=-2.8,f=-5.8!) USER MOD Single : A 40 GLN :FLIP amide:sc=-0.00316 F(o=-0.66,f=-0.0032) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -96:sc= 0.614 USER MOD Single : A 59 HIS : no HD1:sc= -0.0461 X(o=-0.046,f=-0.00063) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.755 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= -0.887 K(o=-0.89,f=-2.3!) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.770 7.959 7.771 1.00 0.00 N ATOM 214 CA GLN A 18 7.808 6.735 8.563 1.00 0.00 C ATOM 215 C GLN A 18 6.405 6.326 9.001 1.00 0.00 C ATOM 216 O GLN A 18 5.856 6.879 9.954 1.00 0.00 O ATOM 217 CB GLN A 18 8.703 6.923 9.788 1.00 0.00 C ATOM 218 CG GLN A 18 8.491 8.251 10.499 1.00 0.00 C ATOM 219 CD GLN A 18 8.870 8.195 11.965 1.00 0.00 C ATOM 220 OE1 GLN A 18 9.932 8.675 12.362 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.002 7.607 12.780 1.00 0.00 N ATOM 0 HA GLN A 18 8.220 5.941 7.940 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.518 6.111 10.491 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.746 6.847 9.481 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.082 9.022 10.004 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.445 8.544 10.409 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.133 7.222 12.408 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.204 7.540 13.778 1.00 0.00 H new ATOM 230 N HIS A 19 5.830 5.356 8.297 1.00 0.00 N ATOM 231 CA HIS A 19 4.491 4.872 8.614 1.00 0.00 C ATOM 232 C HIS A 19 4.546 3.767 9.664 1.00 0.00 C ATOM 233 O HIS A 19 5.062 2.679 9.409 1.00 0.00 O ATOM 234 CB HIS A 19 3.800 4.358 7.351 1.00 0.00 C ATOM 235 CG HIS A 19 3.712 5.378 6.258 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.591 6.151 6.039 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.614 5.752 5.322 1.00 0.00 C ATOM 238 CE1 HIS A 19 2.807 6.955 5.013 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.028 6.733 4.560 1.00 0.00 N ATOM 0 H HIS A 19 6.270 4.890 7.504 1.00 0.00 H new ATOM 0 HA HIS A 19 3.917 5.705 9.020 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.340 3.487 6.981 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.794 4.025 7.607 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.610 5.353 5.197 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.105 7.672 4.613 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.465 7.212 3.772 1.00 0.00 H new ATOM 247 N VAL A 20 4.012 4.054 10.847 1.00 0.00 N ATOM 248 CA VAL A 20 4.000 3.084 11.936 1.00 0.00 C ATOM 249 C VAL A 20 2.684 2.317 11.974 1.00 0.00 C ATOM 250 O VAL A 20 1.607 2.906 11.892 1.00 0.00 O ATOM 251 CB VAL A 20 4.223 3.768 13.298 1.00 0.00 C ATOM 252 CG1 VAL A 20 4.206 2.740 14.420 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.531 4.545 13.296 1.00 0.00 C ATOM 0 H VAL A 20 3.582 4.950 11.076 1.00 0.00 H new ATOM 0 HA VAL A 20 4.817 2.387 11.749 1.00 0.00 H new ATOM 0 HB VAL A 20 3.409 4.472 13.469 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.365 3.241 15.375 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.242 2.232 14.433 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.999 2.010 14.257 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.672 5.022 14.266 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.359 3.863 13.103 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.500 5.308 12.518 1.00 0.00 H new ATOM 263 N GLY A 21 2.778 0.996 12.100 1.00 0.00 N ATOM 264 CA GLY A 21 1.587 0.169 12.147 1.00 0.00 C ATOM 265 C GLY A 21 1.318 -0.536 10.833 1.00 0.00 C ATOM 266 O GLY A 21 0.779 -1.643 10.812 1.00 0.00 O ATOM 0 H GLY A 21 3.658 0.485 12.170 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.695 -0.573 12.938 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.728 0.789 12.406 1.00 0.00 H new ATOM 270 N PHE A 22 1.691 0.107 9.731 1.00 0.00 N ATOM 271 CA PHE A 22 1.484 -0.464 8.405 1.00 0.00 C ATOM 272 C PHE A 22 2.706 -1.263 7.961 1.00 0.00 C ATOM 273 O PHE A 22 3.810 -0.728 7.860 1.00 0.00 O ATOM 274 CB PHE A 22 1.188 0.643 7.391 1.00 0.00 C ATOM 275 CG PHE A 22 0.077 1.561 7.812 1.00 0.00 C ATOM 276 CD1 PHE A 22 0.343 2.687 8.575 1.00 0.00 C ATOM 277 CD2 PHE A 22 -1.233 1.299 7.446 1.00 0.00 C ATOM 278 CE1 PHE A 22 -0.678 3.533 8.964 1.00 0.00 C ATOM 279 CE2 PHE A 22 -2.258 2.142 7.832 1.00 0.00 C ATOM 280 CZ PHE A 22 -1.980 3.261 8.592 1.00 0.00 C ATOM 0 H PHE A 22 2.138 1.024 9.730 1.00 0.00 H new ATOM 0 HA PHE A 22 0.629 -1.139 8.456 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.093 1.230 7.232 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.930 0.189 6.434 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.359 2.906 8.869 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.456 0.425 6.852 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.458 4.407 9.559 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.275 1.926 7.540 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.779 3.922 8.895 1.00 0.00 H new ATOM 290 N LYS A 23 2.500 -2.549 7.698 1.00 0.00 N ATOM 291 CA LYS A 23 3.582 -3.425 7.264 1.00 0.00 C ATOM 292 C LYS A 23 3.340 -3.926 5.844 1.00 0.00 C ATOM 293 O LYS A 23 2.214 -4.266 5.478 1.00 0.00 O ATOM 294 CB LYS A 23 3.718 -4.613 8.219 1.00 0.00 C ATOM 295 CG LYS A 23 4.711 -5.661 7.748 1.00 0.00 C ATOM 296 CD LYS A 23 4.292 -7.058 8.174 1.00 0.00 C ATOM 297 CE LYS A 23 5.497 -7.965 8.374 1.00 0.00 C ATOM 298 NZ LYS A 23 5.211 -9.063 9.338 1.00 0.00 N ATOM 0 H LYS A 23 1.593 -3.008 7.778 1.00 0.00 H new ATOM 0 HA LYS A 23 4.508 -2.850 7.275 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.026 -4.247 9.199 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.742 -5.081 8.345 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.796 -5.621 6.662 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.698 -5.437 8.153 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.721 -7.001 9.100 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.633 -7.487 7.419 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.794 -8.391 7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.340 -7.375 8.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.057 -9.659 9.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.953 -8.657 10.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.424 -9.642 8.982 1.00 0.00 H new ATOM 312 N CYS A 24 4.403 -3.970 5.048 1.00 0.00 N ATOM 313 CA CYS A 24 4.307 -4.431 3.668 1.00 0.00 C ATOM 314 C CYS A 24 3.801 -5.869 3.609 1.00 0.00 C ATOM 315 O CYS A 24 4.346 -6.757 4.264 1.00 0.00 O ATOM 316 CB CYS A 24 5.668 -4.329 2.978 1.00 0.00 C ATOM 317 SG CYS A 24 5.670 -4.898 1.248 1.00 0.00 S ATOM 0 H CYS A 24 5.341 -3.692 5.335 1.00 0.00 H new ATOM 0 HA CYS A 24 3.594 -3.792 3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.002 -3.292 3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.394 -4.914 3.542 1.00 0.00 H new ATOM 0 HG CYS A 24 6.555 -4.228 0.572 1.00 0.00 H new ATOM 322 N ASP A 25 2.756 -6.091 2.818 1.00 0.00 N ATOM 323 CA ASP A 25 2.177 -7.421 2.672 1.00 0.00 C ATOM 324 C ASP A 25 2.849 -8.184 1.534 1.00 0.00 C ATOM 325 O ASP A 25 2.266 -9.104 0.962 1.00 0.00 O ATOM 326 CB ASP A 25 0.672 -7.320 2.416 1.00 0.00 C ATOM 327 CG ASP A 25 -0.111 -7.025 3.681 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.252 -7.941 4.518 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.583 -5.879 3.832 1.00 0.00 O ATOM 0 H ASP A 25 2.293 -5.367 2.269 1.00 0.00 H new ATOM 0 HA ASP A 25 2.344 -7.967 3.600 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.483 -6.535 1.683 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.317 -8.254 1.981 1.00 0.00 H new ATOM 334 N ASN A 26 4.077 -7.793 1.210 1.00 0.00 N ATOM 335 CA ASN A 26 4.827 -8.439 0.139 1.00 0.00 C ATOM 336 C ASN A 26 6.151 -8.992 0.659 1.00 0.00 C ATOM 337 O ASN A 26 6.375 -10.203 0.652 1.00 0.00 O ATOM 338 CB ASN A 26 5.088 -7.449 -0.998 1.00 0.00 C ATOM 339 CG ASN A 26 5.736 -8.107 -2.201 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.030 -8.387 -2.096 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.081 -8.360 -3.212 1.00 0.00 N flip ATOM 0 H ASN A 26 4.574 -7.032 1.674 1.00 0.00 H new ATOM 0 HA ASN A 26 4.230 -9.269 -0.239 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.146 -6.992 -1.301 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.731 -6.646 -0.637 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.089 -8.127 -3.248 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.531 -8.803 -4.013 1.00 0.00 H new ATOM 348 N CYS A 27 7.023 -8.098 1.111 1.00 0.00 N ATOM 349 CA CYS A 27 8.324 -8.495 1.635 1.00 0.00 C ATOM 350 C CYS A 27 8.273 -8.658 3.151 1.00 0.00 C ATOM 351 O CYS A 27 8.879 -9.572 3.708 1.00 0.00 O ATOM 352 CB CYS A 27 9.387 -7.460 1.258 1.00 0.00 C ATOM 353 SG CYS A 27 9.122 -5.818 2.000 1.00 0.00 S ATOM 0 H CYS A 27 6.852 -7.093 1.125 1.00 0.00 H new ATOM 0 HA CYS A 27 8.588 -9.455 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.365 -7.832 1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.410 -7.357 0.173 1.00 0.00 H new ATOM 0 HG CYS A 27 7.911 -5.418 1.748 1.00 0.00 H new ATOM 358 N GLY A 28 7.544 -7.765 3.813 1.00 0.00 N ATOM 359 CA GLY A 28 7.426 -7.827 5.258 1.00 0.00 C ATOM 360 C GLY A 28 8.223 -6.740 5.952 1.00 0.00 C ATOM 361 O GLY A 28 8.705 -6.932 7.069 1.00 0.00 O ATOM 0 H GLY A 28 7.033 -6.999 3.374 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.376 -7.738 5.538 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.767 -8.802 5.606 1.00 0.00 H new ATOM 365 N ILE A 29 8.365 -5.597 5.289 1.00 0.00 N ATOM 366 CA ILE A 29 9.109 -4.477 5.850 1.00 0.00 C ATOM 367 C ILE A 29 8.200 -3.566 6.667 1.00 0.00 C ATOM 368 O ILE A 29 7.225 -3.022 6.151 1.00 0.00 O ATOM 369 CB ILE A 29 9.791 -3.646 4.746 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.606 -2.509 5.365 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.754 -3.097 3.779 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.809 -2.108 4.539 1.00 0.00 C ATOM 0 H ILE A 29 7.974 -5.423 4.363 1.00 0.00 H new ATOM 0 HA ILE A 29 9.874 -4.901 6.501 1.00 0.00 H new ATOM 0 HB ILE A 29 10.469 -4.293 4.190 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.961 -1.641 5.497 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.941 -2.811 6.357 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.252 -2.512 3.005 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.213 -3.923 3.318 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.053 -2.461 4.320 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.339 -1.297 5.038 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.475 -2.963 4.428 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.480 -1.774 3.555 1.00 0.00 H new ATOM 384 N GLU A 30 8.528 -3.404 7.945 1.00 0.00 N ATOM 385 CA GLU A 30 7.740 -2.558 8.834 1.00 0.00 C ATOM 386 C GLU A 30 8.607 -1.992 9.956 1.00 0.00 C ATOM 387 O GLU A 30 9.452 -2.680 10.529 1.00 0.00 O ATOM 388 CB GLU A 30 6.572 -3.350 9.426 1.00 0.00 C ATOM 389 CG GLU A 30 5.898 -2.655 10.598 1.00 0.00 C ATOM 390 CD GLU A 30 5.053 -3.601 11.428 1.00 0.00 C ATOM 391 OE1 GLU A 30 5.568 -4.670 11.817 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.877 -3.273 11.690 1.00 0.00 O ATOM 0 H GLU A 30 9.333 -3.847 8.388 1.00 0.00 H new ATOM 0 HA GLU A 30 7.346 -1.727 8.249 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.832 -3.528 8.646 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.933 -4.325 9.752 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.659 -2.201 11.233 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.270 -1.846 10.224 1.00 0.00 H new ATOM 399 N PRO A 31 8.393 -0.708 10.278 1.00 0.00 N ATOM 400 CA PRO A 31 7.390 0.121 9.602 1.00 0.00 C ATOM 401 C PRO A 31 7.778 0.444 8.164 1.00 0.00 C ATOM 402 O PRO A 31 8.941 0.312 7.780 1.00 0.00 O ATOM 403 CB PRO A 31 7.358 1.397 10.447 1.00 0.00 C ATOM 404 CG PRO A 31 8.700 1.460 11.089 1.00 0.00 C ATOM 405 CD PRO A 31 9.114 0.034 11.325 1.00 0.00 C ATOM 0 HA PRO A 31 6.426 -0.383 9.529 1.00 0.00 H new ATOM 0 HB2 PRO A 31 7.173 2.276 9.830 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.564 1.358 11.193 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.416 1.973 10.447 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.658 2.014 12.027 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.193 -0.091 11.236 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.835 -0.306 12.323 1.00 0.00 H new ATOM 413 N ILE A 32 6.799 0.868 7.372 1.00 0.00 N ATOM 414 CA ILE A 32 7.040 1.212 5.976 1.00 0.00 C ATOM 415 C ILE A 32 7.598 2.625 5.846 1.00 0.00 C ATOM 416 O ILE A 32 6.908 3.603 6.134 1.00 0.00 O ATOM 417 CB ILE A 32 5.752 1.101 5.139 1.00 0.00 C ATOM 418 CG1 ILE A 32 5.253 -0.345 5.119 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.995 1.603 3.724 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.824 -0.485 4.644 1.00 0.00 C ATOM 0 H ILE A 32 5.831 0.982 7.673 1.00 0.00 H new ATOM 0 HA ILE A 32 7.772 0.499 5.597 1.00 0.00 H new ATOM 0 HB ILE A 32 4.984 1.724 5.598 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.902 -0.936 4.472 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.336 -0.763 6.122 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.075 1.518 3.145 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.308 2.647 3.757 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.776 1.005 3.255 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.538 -1.537 4.656 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.164 0.078 5.304 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.738 -0.097 3.629 1.00 0.00 H new ATOM 432 N GLN A 33 8.849 2.723 5.410 1.00 0.00 N ATOM 433 CA GLN A 33 9.499 4.017 5.240 1.00 0.00 C ATOM 434 C GLN A 33 9.452 4.464 3.782 1.00 0.00 C ATOM 435 O GLN A 33 10.041 3.829 2.909 1.00 0.00 O ATOM 436 CB GLN A 33 10.950 3.950 5.718 1.00 0.00 C ATOM 437 CG GLN A 33 11.100 3.413 7.133 1.00 0.00 C ATOM 438 CD GLN A 33 10.514 4.345 8.175 1.00 0.00 C ATOM 439 OE1 GLN A 33 11.019 5.446 8.395 1.00 0.00 O ATOM 440 NE2 GLN A 33 9.442 3.907 8.824 1.00 0.00 N ATOM 0 H GLN A 33 9.433 1.922 5.168 1.00 0.00 H new ATOM 0 HA GLN A 33 8.959 4.747 5.842 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.520 3.319 5.036 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.387 4.947 5.669 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.610 2.442 7.203 1.00 0.00 H new ATOM 0 HG3 GLN A 33 12.157 3.253 7.347 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.056 2.987 8.610 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.004 4.490 9.537 1.00 0.00 H new ATOM 449 N GLY A 34 8.745 5.561 3.527 1.00 0.00 N ATOM 450 CA GLY A 34 8.634 6.072 2.173 1.00 0.00 C ATOM 451 C GLY A 34 7.193 6.255 1.739 1.00 0.00 C ATOM 452 O GLY A 34 6.428 6.972 2.385 1.00 0.00 O ATOM 0 H GLY A 34 8.248 6.104 4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.155 7.027 2.104 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.133 5.387 1.487 1.00 0.00 H new ATOM 456 N VAL A 35 6.821 5.606 0.641 1.00 0.00 N ATOM 457 CA VAL A 35 5.462 5.700 0.120 1.00 0.00 C ATOM 458 C VAL A 35 4.694 4.403 0.350 1.00 0.00 C ATOM 459 O VAL A 35 5.135 3.328 -0.058 1.00 0.00 O ATOM 460 CB VAL A 35 5.459 6.026 -1.385 1.00 0.00 C ATOM 461 CG1 VAL A 35 4.055 5.900 -1.956 1.00 0.00 C ATOM 462 CG2 VAL A 35 6.019 7.419 -1.630 1.00 0.00 C ATOM 0 H VAL A 35 7.442 5.009 0.094 1.00 0.00 H new ATOM 0 HA VAL A 35 4.971 6.510 0.660 1.00 0.00 H new ATOM 0 HB VAL A 35 6.099 5.307 -1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.073 6.134 -3.020 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.695 4.881 -1.815 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.390 6.594 -1.443 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.009 7.632 -2.699 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.407 8.154 -1.108 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.043 7.470 -1.259 1.00 0.00 H new ATOM 472 N ARG A 36 3.543 4.511 1.005 1.00 0.00 N ATOM 473 CA ARG A 36 2.713 3.346 1.289 1.00 0.00 C ATOM 474 C ARG A 36 1.666 3.145 0.198 1.00 0.00 C ATOM 475 O ARG A 36 0.743 3.947 0.055 1.00 0.00 O ATOM 476 CB ARG A 36 2.027 3.502 2.648 1.00 0.00 C ATOM 477 CG ARG A 36 1.076 2.365 2.984 1.00 0.00 C ATOM 478 CD ARG A 36 0.881 2.228 4.485 1.00 0.00 C ATOM 479 NE ARG A 36 0.088 3.323 5.037 1.00 0.00 N ATOM 480 CZ ARG A 36 -1.214 3.472 4.815 1.00 0.00 C ATOM 481 NH1 ARG A 36 -1.864 2.600 4.056 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.866 4.495 5.352 1.00 0.00 N ATOM 0 H ARG A 36 3.164 5.393 1.349 1.00 0.00 H new ATOM 0 HA ARG A 36 3.359 2.468 1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.789 3.569 3.425 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.475 4.442 2.661 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.113 2.541 2.505 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.466 1.431 2.580 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.389 1.280 4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.854 2.202 4.976 1.00 0.00 H new ATOM 0 HE ARG A 36 0.559 4.011 5.625 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.365 1.813 3.641 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.863 2.716 3.887 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.368 5.167 5.935 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.865 4.609 5.181 1.00 0.00 H new ATOM 496 N TRP A 37 1.817 2.071 -0.568 1.00 0.00 N ATOM 497 CA TRP A 37 0.884 1.765 -1.647 1.00 0.00 C ATOM 498 C TRP A 37 -0.361 1.069 -1.109 1.00 0.00 C ATOM 499 O TRP A 37 -0.368 -0.146 -0.908 1.00 0.00 O ATOM 500 CB TRP A 37 1.561 0.884 -2.699 1.00 0.00 C ATOM 501 CG TRP A 37 2.565 1.621 -3.533 1.00 0.00 C ATOM 502 CD1 TRP A 37 3.889 1.800 -3.253 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.324 2.278 -4.782 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.486 2.530 -4.253 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.548 2.834 -5.203 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.194 2.450 -5.587 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.671 3.549 -6.391 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.318 3.160 -6.766 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.549 3.702 -7.160 1.00 0.00 C ATOM 0 H TRP A 37 2.576 1.398 -0.463 1.00 0.00 H new ATOM 0 HA TRP A 37 0.581 2.704 -2.109 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.055 0.050 -2.201 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.799 0.459 -3.352 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.393 1.424 -2.375 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.469 2.801 -4.283 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.241 2.035 -5.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.619 3.968 -6.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.451 3.300 -7.395 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.614 4.251 -8.088 1.00 0.00 H new ATOM 520 N HIS A 38 -1.415 1.846 -0.877 1.00 0.00 N ATOM 521 CA HIS A 38 -2.667 1.303 -0.363 1.00 0.00 C ATOM 522 C HIS A 38 -3.573 0.852 -1.504 1.00 0.00 C ATOM 523 O HIS A 38 -3.913 1.639 -2.389 1.00 0.00 O ATOM 524 CB HIS A 38 -3.386 2.346 0.493 1.00 0.00 C ATOM 525 CG HIS A 38 -4.878 2.213 0.472 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.566 1.329 1.276 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.814 2.860 -0.260 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.861 1.437 1.038 1.00 0.00 C ATOM 529 NE2 HIS A 38 -7.038 2.359 0.109 1.00 0.00 N ATOM 0 H HIS A 38 -1.426 2.853 -1.037 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.432 0.436 0.255 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -3.037 2.263 1.522 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.113 3.342 0.143 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.632 3.628 -0.997 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.642 0.868 1.521 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.938 2.651 -0.272 1.00 0.00 H new ATOM 537 N CYS A 39 -3.961 -0.418 -1.479 1.00 0.00 N ATOM 538 CA CYS A 39 -4.826 -0.975 -2.512 1.00 0.00 C ATOM 539 C CYS A 39 -6.163 -0.240 -2.556 1.00 0.00 C ATOM 540 O CYS A 39 -6.680 0.189 -1.525 1.00 0.00 O ATOM 541 CB CYS A 39 -5.060 -2.466 -2.261 1.00 0.00 C ATOM 542 SG CYS A 39 -5.970 -3.310 -3.595 1.00 0.00 S ATOM 0 H CYS A 39 -3.690 -1.082 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.329 -0.849 -3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.096 -2.957 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.611 -2.585 -1.328 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.760 -2.694 -4.721 1.00 0.00 H new ATOM 547 N GLN A 40 -6.715 -0.099 -3.756 1.00 0.00 N ATOM 548 CA GLN A 40 -7.991 0.584 -3.934 1.00 0.00 C ATOM 549 C GLN A 40 -9.139 -0.417 -4.013 1.00 0.00 C ATOM 550 O GLN A 40 -10.225 -0.173 -3.487 1.00 0.00 O ATOM 551 CB GLN A 40 -7.961 1.444 -5.199 1.00 0.00 C ATOM 552 CG GLN A 40 -6.702 2.286 -5.333 1.00 0.00 C ATOM 553 CD GLN A 40 -6.815 3.335 -6.421 1.00 0.00 C ATOM 554 OE1 GLN A 40 -6.443 4.568 -6.096 1.00 0.00 O flip ATOM 555 NE2 GLN A 40 -7.233 3.042 -7.541 1.00 0.00 N flip ATOM 0 H GLN A 40 -6.299 -0.448 -4.619 1.00 0.00 H new ATOM 0 HA GLN A 40 -8.153 1.227 -3.069 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -8.049 0.796 -6.071 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.830 2.102 -5.202 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.494 2.776 -4.382 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.855 1.635 -5.548 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -7.508 2.082 -7.748 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -7.304 3.759 -8.263 1.00 0.00 H new ATOM 564 N ASP A 41 -8.891 -1.543 -4.672 1.00 0.00 N ATOM 565 CA ASP A 41 -9.903 -2.582 -4.819 1.00 0.00 C ATOM 566 C ASP A 41 -10.304 -3.147 -3.460 1.00 0.00 C ATOM 567 O ASP A 41 -11.488 -3.222 -3.131 1.00 0.00 O ATOM 568 CB ASP A 41 -9.386 -3.705 -5.719 1.00 0.00 C ATOM 569 CG ASP A 41 -9.704 -3.468 -7.182 1.00 0.00 C ATOM 570 OD1 ASP A 41 -9.082 -2.569 -7.786 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.576 -4.180 -7.723 1.00 0.00 O ATOM 0 H ASP A 41 -7.997 -1.760 -5.113 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.783 -2.134 -5.280 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.307 -3.798 -5.595 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.826 -4.651 -5.403 1.00 0.00 H new ATOM 576 N CYS A 42 -9.309 -3.544 -2.673 1.00 0.00 N ATOM 577 CA CYS A 42 -9.556 -4.103 -1.350 1.00 0.00 C ATOM 578 C CYS A 42 -10.468 -3.190 -0.535 1.00 0.00 C ATOM 579 O CYS A 42 -10.477 -1.970 -0.702 1.00 0.00 O ATOM 580 CB CYS A 42 -8.235 -4.316 -0.608 1.00 0.00 C ATOM 581 SG CYS A 42 -7.270 -5.742 -1.204 1.00 0.00 S ATOM 0 H CYS A 42 -8.323 -3.489 -2.930 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.053 -5.065 -1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.628 -3.415 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.444 -4.450 0.453 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.478 -5.905 -2.477 1.00 0.00 H new ATOM 586 N PRO A 43 -11.254 -3.793 0.369 1.00 0.00 N ATOM 587 CA PRO A 43 -12.183 -3.054 1.229 1.00 0.00 C ATOM 588 C PRO A 43 -11.460 -2.211 2.274 1.00 0.00 C ATOM 589 O PRO A 43 -10.257 -2.350 2.494 1.00 0.00 O ATOM 590 CB PRO A 43 -12.998 -4.160 1.904 1.00 0.00 C ATOM 591 CG PRO A 43 -12.107 -5.353 1.884 1.00 0.00 C ATOM 592 CD PRO A 43 -11.295 -5.243 0.623 1.00 0.00 C ATOM 0 HA PRO A 43 -12.788 -2.346 0.662 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.269 -3.886 2.923 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.927 -4.351 1.367 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.462 -5.373 2.763 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.689 -6.275 1.894 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.295 -5.657 0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.759 -5.783 -0.202 1.00 0.00 H new ATOM 600 N PRO A 44 -12.210 -1.317 2.936 1.00 0.00 N ATOM 601 CA PRO A 44 -11.661 -0.435 3.970 1.00 0.00 C ATOM 602 C PRO A 44 -11.276 -1.195 5.235 1.00 0.00 C ATOM 603 O PRO A 44 -10.679 -0.630 6.151 1.00 0.00 O ATOM 604 CB PRO A 44 -12.810 0.534 4.257 1.00 0.00 C ATOM 605 CG PRO A 44 -14.041 -0.216 3.879 1.00 0.00 C ATOM 606 CD PRO A 44 -13.650 -1.098 2.725 1.00 0.00 C ATOM 0 HA PRO A 44 -10.744 0.055 3.643 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -12.830 0.824 5.307 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.710 1.450 3.675 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.409 -0.809 4.716 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -14.842 0.466 3.595 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.204 -2.037 2.731 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.847 -0.617 1.767 1.00 0.00 H new ATOM 614 N GLU A 45 -11.622 -2.477 5.278 1.00 0.00 N ATOM 615 CA GLU A 45 -11.312 -3.313 6.432 1.00 0.00 C ATOM 616 C GLU A 45 -10.148 -4.252 6.127 1.00 0.00 C ATOM 617 O GLU A 45 -9.361 -4.588 7.012 1.00 0.00 O ATOM 618 CB GLU A 45 -12.541 -4.126 6.846 1.00 0.00 C ATOM 619 CG GLU A 45 -13.185 -4.884 5.697 1.00 0.00 C ATOM 620 CD GLU A 45 -14.275 -4.087 5.009 1.00 0.00 C ATOM 621 OE1 GLU A 45 -14.466 -2.907 5.373 1.00 0.00 O ATOM 622 OE2 GLU A 45 -14.938 -4.641 4.108 1.00 0.00 O ATOM 0 H GLU A 45 -12.117 -2.960 4.528 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.023 -2.659 7.255 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.252 -4.835 7.622 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.279 -3.455 7.286 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -12.419 -5.150 4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -13.605 -5.817 6.073 1.00 0.00 H new ATOM 629 N MET A 46 -10.047 -4.671 4.870 1.00 0.00 N ATOM 630 CA MET A 46 -8.979 -5.570 4.449 1.00 0.00 C ATOM 631 C MET A 46 -7.964 -4.837 3.577 1.00 0.00 C ATOM 632 O MET A 46 -7.360 -5.427 2.681 1.00 0.00 O ATOM 633 CB MET A 46 -9.558 -6.762 3.685 1.00 0.00 C ATOM 634 CG MET A 46 -8.610 -7.947 3.599 1.00 0.00 C ATOM 635 SD MET A 46 -8.593 -8.933 5.109 1.00 0.00 S ATOM 636 CE MET A 46 -7.647 -10.356 4.573 1.00 0.00 C ATOM 0 H MET A 46 -10.691 -4.403 4.126 1.00 0.00 H new ATOM 0 HA MET A 46 -8.470 -5.933 5.342 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.481 -7.080 4.170 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.821 -6.444 2.676 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.900 -8.579 2.760 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.602 -7.587 3.393 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.549 -11.060 5.399 1.00 0.00 H new ATOM 0 HE2 MET A 46 -8.159 -10.841 3.742 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.656 -10.034 4.251 1.00 0.00 H new ATOM 646 N SER A 47 -7.782 -3.548 3.845 1.00 0.00 N ATOM 647 CA SER A 47 -6.843 -2.734 3.082 1.00 0.00 C ATOM 648 C SER A 47 -5.433 -3.311 3.162 1.00 0.00 C ATOM 649 O SER A 47 -5.058 -3.927 4.161 1.00 0.00 O ATOM 650 CB SER A 47 -6.847 -1.293 3.598 1.00 0.00 C ATOM 651 OG SER A 47 -5.586 -0.678 3.402 1.00 0.00 O ATOM 0 H SER A 47 -8.272 -3.045 4.585 1.00 0.00 H new ATOM 0 HA SER A 47 -7.160 -2.740 2.039 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.618 -0.721 3.082 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.099 -1.284 4.658 1.00 0.00 H new ATOM 0 HG SER A 47 -5.643 -0.046 2.655 1.00 0.00 H new ATOM 657 N LEU A 48 -4.656 -3.107 2.104 1.00 0.00 N ATOM 658 CA LEU A 48 -3.286 -3.606 2.054 1.00 0.00 C ATOM 659 C LEU A 48 -2.294 -2.460 1.881 1.00 0.00 C ATOM 660 O LEU A 48 -2.675 -1.345 1.523 1.00 0.00 O ATOM 661 CB LEU A 48 -3.129 -4.608 0.908 1.00 0.00 C ATOM 662 CG LEU A 48 -3.726 -5.996 1.144 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.469 -6.898 -0.054 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.156 -6.614 2.412 1.00 0.00 C ATOM 0 H LEU A 48 -4.951 -2.600 1.270 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.074 -4.106 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.589 -4.184 0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.066 -4.723 0.695 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.804 -5.891 1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.901 -7.881 0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.927 -6.463 -0.942 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.395 -6.997 -0.211 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.592 -7.601 2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.074 -6.706 2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.393 -5.978 3.265 1.00 0.00 H new ATOM 676 N ASP A 49 -1.022 -2.743 2.136 1.00 0.00 N ATOM 677 CA ASP A 49 0.026 -1.736 2.006 1.00 0.00 C ATOM 678 C ASP A 49 1.300 -2.349 1.435 1.00 0.00 C ATOM 679 O ASP A 49 1.812 -3.340 1.955 1.00 0.00 O ATOM 680 CB ASP A 49 0.318 -1.095 3.364 1.00 0.00 C ATOM 681 CG ASP A 49 0.331 -2.107 4.492 1.00 0.00 C ATOM 682 OD1 ASP A 49 -0.598 -2.939 4.552 1.00 0.00 O ATOM 683 OD2 ASP A 49 1.270 -2.067 5.315 1.00 0.00 O ATOM 0 H ASP A 49 -0.691 -3.661 2.434 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.326 -0.967 1.318 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.282 -0.588 3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.434 -0.333 3.572 1.00 0.00 H new ATOM 688 N PHE A 50 1.807 -1.753 0.361 1.00 0.00 N ATOM 689 CA PHE A 50 3.021 -2.242 -0.283 1.00 0.00 C ATOM 690 C PHE A 50 4.085 -1.150 -0.338 1.00 0.00 C ATOM 691 O PHE A 50 3.812 -0.020 -0.745 1.00 0.00 O ATOM 692 CB PHE A 50 2.710 -2.737 -1.697 1.00 0.00 C ATOM 693 CG PHE A 50 1.711 -3.859 -1.733 1.00 0.00 C ATOM 694 CD1 PHE A 50 2.079 -5.144 -1.372 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.403 -3.626 -2.127 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.162 -6.178 -1.405 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.519 -4.656 -2.162 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.139 -5.933 -1.799 1.00 0.00 C ATOM 0 H PHE A 50 1.396 -0.931 -0.082 1.00 0.00 H new ATOM 0 HA PHE A 50 3.407 -3.072 0.309 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.331 -1.904 -2.290 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.635 -3.069 -2.169 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.094 -5.341 -1.061 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.100 -2.629 -2.410 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.463 -7.176 -1.123 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.535 -4.462 -2.473 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.858 -6.739 -1.823 1.00 0.00 H new ATOM 708 N CYS A 51 5.300 -1.494 0.076 1.00 0.00 N ATOM 709 CA CYS A 51 6.406 -0.545 0.076 1.00 0.00 C ATOM 710 C CYS A 51 6.842 -0.217 -1.349 1.00 0.00 C ATOM 711 O CYS A 51 6.812 -1.075 -2.231 1.00 0.00 O ATOM 712 CB CYS A 51 7.589 -1.109 0.866 1.00 0.00 C ATOM 713 SG CYS A 51 8.378 -2.557 0.092 1.00 0.00 S ATOM 0 H CYS A 51 5.543 -2.424 0.416 1.00 0.00 H new ATOM 0 HA CYS A 51 6.064 0.374 0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.336 -0.325 0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.247 -1.385 1.864 1.00 0.00 H new ATOM 0 HG CYS A 51 8.504 -3.505 0.973 1.00 0.00 H new ATOM 718 N ASP A 52 7.247 1.029 -1.566 1.00 0.00 N ATOM 719 CA ASP A 52 7.690 1.471 -2.883 1.00 0.00 C ATOM 720 C ASP A 52 8.434 0.354 -3.609 1.00 0.00 C ATOM 721 O ASP A 52 8.310 0.199 -4.823 1.00 0.00 O ATOM 722 CB ASP A 52 8.590 2.701 -2.756 1.00 0.00 C ATOM 723 CG ASP A 52 9.514 2.868 -3.946 1.00 0.00 C ATOM 724 OD1 ASP A 52 10.391 2.001 -4.143 1.00 0.00 O ATOM 725 OD2 ASP A 52 9.360 3.865 -4.681 1.00 0.00 O ATOM 0 H ASP A 52 7.278 1.751 -0.847 1.00 0.00 H new ATOM 0 HA ASP A 52 6.808 1.735 -3.466 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.970 3.592 -2.653 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.185 2.620 -1.846 1.00 0.00 H new ATOM 730 N SER A 53 9.209 -0.421 -2.856 1.00 0.00 N ATOM 731 CA SER A 53 9.977 -1.520 -3.428 1.00 0.00 C ATOM 732 C SER A 53 9.051 -2.587 -4.005 1.00 0.00 C ATOM 733 O SER A 53 9.263 -3.074 -5.116 1.00 0.00 O ATOM 734 CB SER A 53 10.889 -2.140 -2.367 1.00 0.00 C ATOM 735 OG SER A 53 12.156 -1.507 -2.351 1.00 0.00 O ATOM 0 H SER A 53 9.321 -0.308 -1.849 1.00 0.00 H new ATOM 0 HA SER A 53 10.591 -1.120 -4.235 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.423 -2.052 -1.386 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.013 -3.204 -2.567 1.00 0.00 H new ATOM 0 HG SER A 53 12.719 -1.920 -1.664 1.00 0.00 H new ATOM 741 N CYS A 54 8.024 -2.946 -3.242 1.00 0.00 N ATOM 742 CA CYS A 54 7.065 -3.955 -3.675 1.00 0.00 C ATOM 743 C CYS A 54 5.863 -3.306 -4.354 1.00 0.00 C ATOM 744 O CYS A 54 4.794 -3.908 -4.455 1.00 0.00 O ATOM 745 CB CYS A 54 6.601 -4.792 -2.482 1.00 0.00 C ATOM 746 SG CYS A 54 7.935 -5.721 -1.661 1.00 0.00 S ATOM 0 H CYS A 54 7.835 -2.553 -2.320 1.00 0.00 H new ATOM 0 HA CYS A 54 7.560 -4.606 -4.396 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.129 -4.134 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.838 -5.494 -2.819 1.00 0.00 H new ATOM 0 HG CYS A 54 7.889 -6.966 -2.033 1.00 0.00 H new ATOM 751 N SER A 55 6.046 -2.074 -4.819 1.00 0.00 N ATOM 752 CA SER A 55 4.975 -1.342 -5.485 1.00 0.00 C ATOM 753 C SER A 55 4.658 -1.960 -6.844 1.00 0.00 C ATOM 754 O SER A 55 3.496 -2.049 -7.242 1.00 0.00 O ATOM 755 CB SER A 55 5.365 0.127 -5.660 1.00 0.00 C ATOM 756 OG SER A 55 6.265 0.291 -6.743 1.00 0.00 O ATOM 0 H SER A 55 6.925 -1.562 -4.747 1.00 0.00 H new ATOM 0 HA SER A 55 4.084 -1.403 -4.860 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.471 0.726 -5.833 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.824 0.496 -4.743 1.00 0.00 H new ATOM 0 HG SER A 55 7.185 0.307 -6.405 1.00 0.00 H new ATOM 762 N ASP A 56 5.699 -2.386 -7.550 1.00 0.00 N ATOM 763 CA ASP A 56 5.533 -2.997 -8.864 1.00 0.00 C ATOM 764 C ASP A 56 5.417 -4.514 -8.747 1.00 0.00 C ATOM 765 O ASP A 56 5.516 -5.232 -9.742 1.00 0.00 O ATOM 766 CB ASP A 56 6.709 -2.632 -9.772 1.00 0.00 C ATOM 767 CG ASP A 56 6.461 -3.008 -11.220 1.00 0.00 C ATOM 768 OD1 ASP A 56 5.289 -2.971 -11.650 1.00 0.00 O ATOM 769 OD2 ASP A 56 7.438 -3.339 -11.922 1.00 0.00 O ATOM 0 H ASP A 56 6.667 -2.320 -7.235 1.00 0.00 H new ATOM 0 HA ASP A 56 4.612 -2.613 -9.303 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.897 -1.560 -9.705 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.608 -3.136 -9.418 1.00 0.00 H new ATOM 774 N CYS A 57 5.208 -4.993 -7.526 1.00 0.00 N ATOM 775 CA CYS A 57 5.080 -6.425 -7.278 1.00 0.00 C ATOM 776 C CYS A 57 3.632 -6.876 -7.433 1.00 0.00 C ATOM 777 O CYS A 57 2.713 -6.056 -7.445 1.00 0.00 O ATOM 778 CB CYS A 57 5.587 -6.768 -5.877 1.00 0.00 C ATOM 779 SG CYS A 57 6.291 -8.428 -5.733 1.00 0.00 S ATOM 0 H CYS A 57 5.124 -4.411 -6.692 1.00 0.00 H new ATOM 0 HA CYS A 57 5.686 -6.952 -8.015 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.343 -6.038 -5.587 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.763 -6.672 -5.170 1.00 0.00 H new ATOM 0 HG CYS A 57 7.214 -8.430 -4.818 1.00 0.00 H new ATOM 785 N LEU A 58 3.435 -8.185 -7.553 1.00 0.00 N ATOM 786 CA LEU A 58 2.098 -8.746 -7.709 1.00 0.00 C ATOM 787 C LEU A 58 1.780 -9.718 -6.577 1.00 0.00 C ATOM 788 O LEU A 58 2.369 -10.795 -6.486 1.00 0.00 O ATOM 789 CB LEU A 58 1.976 -9.458 -9.057 1.00 0.00 C ATOM 790 CG LEU A 58 0.590 -9.442 -9.702 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.175 -8.019 -10.042 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.571 -10.317 -10.947 1.00 0.00 C ATOM 0 H LEU A 58 4.184 -8.877 -7.545 1.00 0.00 H new ATOM 0 HA LEU A 58 1.380 -7.926 -7.672 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.683 -9.003 -9.751 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.282 -10.496 -8.926 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.127 -9.846 -8.987 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.814 -8.028 -10.500 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.148 -7.421 -9.131 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.894 -7.587 -10.739 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.423 -10.294 -11.393 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.300 -9.943 -11.666 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.823 -11.342 -10.675 1.00 0.00 H new ATOM 804 N HIS A 59 0.843 -9.331 -5.717 1.00 0.00 N ATOM 805 CA HIS A 59 0.444 -10.170 -4.593 1.00 0.00 C ATOM 806 C HIS A 59 -1.056 -10.447 -4.627 1.00 0.00 C ATOM 807 O HIS A 59 -1.865 -9.525 -4.727 1.00 0.00 O ATOM 808 CB HIS A 59 0.820 -9.500 -3.271 1.00 0.00 C ATOM 809 CG HIS A 59 0.828 -10.439 -2.104 1.00 0.00 C ATOM 810 ND1 HIS A 59 1.766 -11.437 -1.948 1.00 0.00 N ATOM 811 CD2 HIS A 59 0.005 -10.526 -1.033 1.00 0.00 C ATOM 812 CE1 HIS A 59 1.519 -12.099 -0.831 1.00 0.00 C ATOM 813 NE2 HIS A 59 0.456 -11.566 -0.257 1.00 0.00 N ATOM 0 H HIS A 59 0.346 -8.442 -5.777 1.00 0.00 H new ATOM 0 HA HIS A 59 0.973 -11.119 -4.675 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.807 -9.048 -3.370 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.118 -8.691 -3.071 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.847 -9.895 -0.827 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.090 -12.934 -0.452 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.038 -11.876 0.620 1.00 0.00 H new ATOM 821 N GLU A 60 -1.419 -11.723 -4.544 1.00 0.00 N ATOM 822 CA GLU A 60 -2.822 -12.121 -4.567 1.00 0.00 C ATOM 823 C GLU A 60 -3.202 -12.849 -3.281 1.00 0.00 C ATOM 824 O GLU A 60 -2.553 -13.819 -2.887 1.00 0.00 O ATOM 825 CB GLU A 60 -3.101 -13.017 -5.775 1.00 0.00 C ATOM 826 CG GLU A 60 -3.136 -12.266 -7.095 1.00 0.00 C ATOM 827 CD GLU A 60 -4.066 -12.907 -8.107 1.00 0.00 C ATOM 828 OE1 GLU A 60 -4.284 -14.133 -8.018 1.00 0.00 O ATOM 829 OE2 GLU A 60 -4.576 -12.182 -8.987 1.00 0.00 O ATOM 0 H GLU A 60 -0.762 -12.498 -4.460 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.428 -11.218 -4.646 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.335 -13.791 -5.827 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -4.056 -13.523 -5.629 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.453 -11.239 -6.916 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -2.129 -12.221 -7.510 1.00 0.00 H new ATOM 836 N THR A 61 -4.259 -12.374 -2.629 1.00 0.00 N ATOM 837 CA THR A 61 -4.726 -12.978 -1.388 1.00 0.00 C ATOM 838 C THR A 61 -6.207 -13.329 -1.470 1.00 0.00 C ATOM 839 O THR A 61 -6.848 -13.120 -2.500 1.00 0.00 O ATOM 840 CB THR A 61 -4.498 -12.040 -0.187 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.443 -10.964 -0.220 1.00 0.00 O ATOM 842 CG2 THR A 61 -3.084 -11.481 -0.198 1.00 0.00 C ATOM 0 H THR A 61 -4.808 -11.572 -2.940 1.00 0.00 H new ATOM 0 HA THR A 61 -4.147 -13.890 -1.243 1.00 0.00 H new ATOM 0 HB THR A 61 -4.636 -12.616 0.728 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.293 -10.373 0.547 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.947 -10.822 0.659 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.368 -12.301 -0.143 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.922 -10.919 -1.118 1.00 0.00 H new ATOM 850 N ASP A 62 -6.746 -13.862 -0.378 1.00 0.00 N ATOM 851 CA ASP A 62 -8.153 -14.240 -0.326 1.00 0.00 C ATOM 852 C ASP A 62 -9.024 -13.188 -1.006 1.00 0.00 C ATOM 853 O ASP A 62 -9.898 -13.516 -1.809 1.00 0.00 O ATOM 854 CB ASP A 62 -8.599 -14.430 1.124 1.00 0.00 C ATOM 855 CG ASP A 62 -7.988 -15.663 1.761 1.00 0.00 C ATOM 856 OD1 ASP A 62 -8.174 -16.769 1.211 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.322 -15.521 2.808 1.00 0.00 O ATOM 0 H ASP A 62 -6.229 -14.042 0.483 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.270 -15.183 -0.860 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.322 -13.550 1.704 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.686 -14.507 1.160 1.00 0.00 H new ATOM 862 N ILE A 63 -8.781 -11.924 -0.677 1.00 0.00 N ATOM 863 CA ILE A 63 -9.543 -10.824 -1.255 1.00 0.00 C ATOM 864 C ILE A 63 -8.718 -10.068 -2.291 1.00 0.00 C ATOM 865 O ILE A 63 -9.169 -9.840 -3.414 1.00 0.00 O ATOM 866 CB ILE A 63 -10.016 -9.837 -0.172 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.724 -10.586 0.958 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.937 -8.788 -0.778 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.122 -9.697 2.116 1.00 0.00 C ATOM 0 H ILE A 63 -8.062 -11.636 -0.013 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.415 -11.264 -1.739 1.00 0.00 H new ATOM 0 HB ILE A 63 -9.144 -9.331 0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.615 -11.070 0.559 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.069 -11.376 1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -11.263 -8.097 -0.000 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.402 -8.237 -1.551 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.807 -9.277 -1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.619 -10.295 2.880 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.232 -9.232 2.541 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.802 -8.922 1.763 1.00 0.00 H new ATOM 881 N HIS A 64 -7.505 -9.684 -1.907 1.00 0.00 N ATOM 882 CA HIS A 64 -6.614 -8.956 -2.804 1.00 0.00 C ATOM 883 C HIS A 64 -6.288 -9.788 -4.040 1.00 0.00 C ATOM 884 O HIS A 64 -6.279 -11.018 -3.989 1.00 0.00 O ATOM 885 CB HIS A 64 -5.324 -8.574 -2.077 1.00 0.00 C ATOM 886 CG HIS A 64 -4.397 -7.737 -2.903 1.00 0.00 C ATOM 887 ND1 HIS A 64 -3.074 -7.869 -3.157 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.804 -6.607 -3.581 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.710 -6.829 -3.976 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.773 -6.082 -4.217 1.00 0.00 N flip ATOM 0 H HIS A 64 -7.116 -9.865 -0.981 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.124 -8.048 -3.124 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.577 -8.031 -1.166 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.805 -9.483 -1.772 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.461 -8.605 -2.805 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.810 -6.213 -3.590 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.717 -6.651 -4.361 1.00 0.00 H new ATOM 898 N LYS A 65 -6.022 -9.110 -5.151 1.00 0.00 N ATOM 899 CA LYS A 65 -5.695 -9.786 -6.401 1.00 0.00 C ATOM 900 C LYS A 65 -4.697 -8.969 -7.216 1.00 0.00 C ATOM 901 O LYS A 65 -4.215 -7.932 -6.764 1.00 0.00 O ATOM 902 CB LYS A 65 -6.964 -10.026 -7.222 1.00 0.00 C ATOM 903 CG LYS A 65 -7.968 -10.938 -6.537 1.00 0.00 C ATOM 904 CD LYS A 65 -7.475 -12.374 -6.490 1.00 0.00 C ATOM 905 CE LYS A 65 -8.243 -13.193 -5.464 1.00 0.00 C ATOM 906 NZ LYS A 65 -8.314 -14.632 -5.844 1.00 0.00 N ATOM 0 H LYS A 65 -6.026 -8.092 -5.211 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.240 -10.746 -6.158 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.439 -9.067 -7.430 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.688 -10.460 -8.183 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.152 -10.582 -5.523 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.920 -10.896 -7.067 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.582 -12.829 -7.475 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.413 -12.387 -6.247 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.763 -13.098 -4.490 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.252 -12.794 -5.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.845 -15.156 -5.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.795 -14.725 -6.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.352 -15.020 -5.916 1.00 0.00 H new ATOM 920 N GLU A 66 -4.394 -9.445 -8.420 1.00 0.00 N ATOM 921 CA GLU A 66 -3.454 -8.757 -9.297 1.00 0.00 C ATOM 922 C GLU A 66 -4.121 -7.572 -9.989 1.00 0.00 C ATOM 923 O GLU A 66 -3.557 -6.480 -10.057 1.00 0.00 O ATOM 924 CB GLU A 66 -2.897 -9.725 -10.344 1.00 0.00 C ATOM 925 CG GLU A 66 -3.967 -10.354 -11.221 1.00 0.00 C ATOM 926 CD GLU A 66 -3.454 -11.551 -11.998 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.629 -11.353 -12.914 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.879 -12.684 -11.691 1.00 0.00 O ATOM 0 H GLU A 66 -4.785 -10.303 -8.810 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.634 -8.383 -8.685 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -2.187 -9.193 -10.977 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.343 -10.515 -9.838 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.807 -10.662 -10.598 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.345 -9.607 -11.919 1.00 0.00 H new ATOM 935 N ASP A 67 -5.327 -7.796 -10.501 1.00 0.00 N ATOM 936 CA ASP A 67 -6.073 -6.747 -11.187 1.00 0.00 C ATOM 937 C ASP A 67 -6.255 -5.530 -10.285 1.00 0.00 C ATOM 938 O ASP A 67 -6.225 -4.390 -10.749 1.00 0.00 O ATOM 939 CB ASP A 67 -7.437 -7.273 -11.636 1.00 0.00 C ATOM 940 CG ASP A 67 -7.995 -8.318 -10.690 1.00 0.00 C ATOM 941 OD1 ASP A 67 -7.493 -9.462 -10.706 1.00 0.00 O ATOM 942 OD2 ASP A 67 -8.932 -7.993 -9.932 1.00 0.00 O ATOM 0 H ASP A 67 -5.808 -8.694 -10.454 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.502 -6.444 -12.064 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -8.138 -6.441 -11.708 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.347 -7.702 -12.634 1.00 0.00 H new ATOM 947 N HIS A 68 -6.444 -5.781 -8.993 1.00 0.00 N ATOM 948 CA HIS A 68 -6.631 -4.706 -8.025 1.00 0.00 C ATOM 949 C HIS A 68 -5.669 -3.554 -8.300 1.00 0.00 C ATOM 950 O HIS A 68 -4.632 -3.738 -8.937 1.00 0.00 O ATOM 951 CB HIS A 68 -6.425 -5.229 -6.603 1.00 0.00 C ATOM 952 CG HIS A 68 -7.574 -6.045 -6.094 1.00 0.00 C ATOM 953 ND1 HIS A 68 -8.025 -5.978 -4.793 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.364 -6.948 -6.719 1.00 0.00 C ATOM 955 CE1 HIS A 68 -9.043 -6.806 -4.639 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.269 -7.406 -5.793 1.00 0.00 N ATOM 0 H HIS A 68 -6.472 -6.719 -8.593 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.652 -4.336 -8.123 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.519 -5.834 -6.575 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.265 -4.384 -5.933 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.296 -7.252 -7.753 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.596 -6.965 -3.725 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.998 -8.098 -5.968 1.00 0.00 H new ATOM 964 N GLN A 69 -6.020 -2.367 -7.815 1.00 0.00 N ATOM 965 CA GLN A 69 -5.188 -1.186 -8.011 1.00 0.00 C ATOM 966 C GLN A 69 -4.495 -0.788 -6.712 1.00 0.00 C ATOM 967 O GLN A 69 -4.876 -1.235 -5.630 1.00 0.00 O ATOM 968 CB GLN A 69 -6.033 -0.021 -8.530 1.00 0.00 C ATOM 969 CG GLN A 69 -6.277 -0.067 -10.029 1.00 0.00 C ATOM 970 CD GLN A 69 -5.005 -0.303 -10.821 1.00 0.00 C ATOM 971 OE1 GLN A 69 -3.909 0.028 -10.369 1.00 0.00 O ATOM 972 NE2 GLN A 69 -5.145 -0.879 -12.009 1.00 0.00 N ATOM 0 H GLN A 69 -6.874 -2.198 -7.284 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.424 -1.429 -8.750 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.993 -0.021 -8.014 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.537 0.917 -8.280 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -6.992 -0.859 -10.253 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.730 0.871 -10.348 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -6.073 -1.137 -12.344 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -4.324 -1.064 -12.586 1.00 0.00 H new ATOM 981 N LEU A 70 -3.474 0.055 -6.826 1.00 0.00 N ATOM 982 CA LEU A 70 -2.727 0.514 -5.661 1.00 0.00 C ATOM 983 C LEU A 70 -2.632 2.036 -5.639 1.00 0.00 C ATOM 984 O LEU A 70 -2.568 2.678 -6.687 1.00 0.00 O ATOM 985 CB LEU A 70 -1.324 -0.095 -5.658 1.00 0.00 C ATOM 986 CG LEU A 70 -1.255 -1.623 -5.628 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.191 -2.093 -5.656 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.970 -2.165 -4.399 1.00 0.00 C ATOM 0 H LEU A 70 -3.145 0.434 -7.714 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.260 0.189 -4.768 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.796 0.255 -6.545 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.784 0.290 -4.793 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.758 -2.008 -6.515 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.220 -3.182 -5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.672 -1.735 -6.566 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.719 -1.698 -4.788 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.911 -3.253 -4.394 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.496 -1.772 -3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -3.016 -1.859 -4.422 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.623 2.606 -4.438 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.535 4.054 -4.281 1.00 0.00 C ATOM 1002 C GLU A 71 -1.242 4.446 -3.570 1.00 0.00 C ATOM 1003 O GLU A 71 -1.026 4.128 -2.401 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.740 4.578 -3.497 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.694 6.075 -3.241 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.035 6.633 -2.805 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.689 6.006 -1.946 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.430 7.698 -3.324 1.00 0.00 O ATOM 0 H GLU A 71 -2.675 2.088 -3.561 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.534 4.503 -5.274 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.651 4.339 -4.045 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.797 4.056 -2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -2.950 6.286 -2.473 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.370 6.585 -4.148 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.362 5.153 -4.294 1.00 0.00 N ATOM 1016 CA PRO A 72 0.924 5.605 -3.754 1.00 0.00 C ATOM 1017 C PRO A 72 0.761 6.698 -2.703 1.00 0.00 C ATOM 1018 O PRO A 72 0.537 7.862 -3.036 1.00 0.00 O ATOM 1019 CB PRO A 72 1.653 6.150 -4.984 1.00 0.00 C ATOM 1020 CG PRO A 72 0.567 6.543 -5.925 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.554 5.567 -5.694 1.00 0.00 C ATOM 0 HA PRO A 72 1.457 4.801 -3.246 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.281 7.003 -4.726 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.305 5.395 -5.425 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.239 7.565 -5.737 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.912 6.503 -6.958 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.529 6.031 -5.846 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.495 4.719 -6.376 1.00 0.00 H new ATOM 1029 N ILE A 73 0.873 6.315 -1.436 1.00 0.00 N ATOM 1030 CA ILE A 73 0.739 7.264 -0.337 1.00 0.00 C ATOM 1031 C ILE A 73 2.102 7.778 0.114 1.00 0.00 C ATOM 1032 O ILE A 73 2.830 7.091 0.831 1.00 0.00 O ATOM 1033 CB ILE A 73 0.017 6.632 0.867 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.328 6.045 0.432 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.180 7.664 1.967 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -1.977 5.177 1.487 1.00 0.00 C ATOM 0 H ILE A 73 1.056 5.355 -1.145 1.00 0.00 H new ATOM 0 HA ILE A 73 0.144 8.098 -0.710 1.00 0.00 H new ATOM 0 HB ILE A 73 0.634 5.824 1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.005 6.860 0.176 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.182 5.455 -0.473 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.692 7.202 2.812 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.790 8.039 2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.780 8.491 1.587 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.926 4.795 1.111 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.319 4.342 1.726 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.155 5.768 2.386 1.00 0.00 H new ATOM 1048 N TYR A 74 2.440 8.991 -0.308 1.00 0.00 N ATOM 1049 CA TYR A 74 3.715 9.599 0.052 1.00 0.00 C ATOM 1050 C TYR A 74 3.748 9.958 1.534 1.00 0.00 C ATOM 1051 O TYR A 74 4.677 9.589 2.253 1.00 0.00 O ATOM 1052 CB TYR A 74 3.966 10.849 -0.793 1.00 0.00 C ATOM 1053 CG TYR A 74 4.327 10.546 -2.230 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.516 9.734 -3.014 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.479 11.070 -2.803 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.842 9.454 -4.327 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.812 10.796 -4.116 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.990 9.987 -4.874 1.00 0.00 C ATOM 1059 OH TYR A 74 5.319 9.711 -6.181 1.00 0.00 O ATOM 0 H TYR A 74 1.848 9.573 -0.900 1.00 0.00 H new ATOM 0 HA TYR A 74 4.503 8.872 -0.145 1.00 0.00 H new ATOM 0 HB2 TYR A 74 3.073 11.474 -0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.770 11.428 -0.340 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.616 9.315 -2.590 1.00 0.00 H new ATOM 0 HD2 TYR A 74 6.125 11.702 -2.212 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.201 8.821 -4.922 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.711 11.213 -4.547 1.00 0.00 H new ATOM 0 HH TYR A 74 6.157 10.165 -6.410 1.00 0.00 H new ATOM 1069 N ARG A 75 2.728 10.681 1.983 1.00 0.00 N ATOM 1070 CA ARG A 75 2.638 11.092 3.379 1.00 0.00 C ATOM 1071 C ARG A 75 1.385 10.521 4.035 1.00 0.00 C ATOM 1072 O ARG A 75 0.363 10.322 3.378 1.00 0.00 O ATOM 1073 CB ARG A 75 2.632 12.618 3.484 1.00 0.00 C ATOM 1074 CG ARG A 75 3.923 13.267 3.012 1.00 0.00 C ATOM 1075 CD ARG A 75 3.930 13.461 1.504 1.00 0.00 C ATOM 1076 NE ARG A 75 5.284 13.614 0.978 1.00 0.00 N ATOM 1077 CZ ARG A 75 5.943 14.767 0.969 1.00 0.00 C ATOM 1078 NH1 ARG A 75 5.376 15.862 1.455 1.00 0.00 N ATOM 1079 NH2 ARG A 75 7.172 14.826 0.473 1.00 0.00 N ATOM 0 H ARG A 75 1.952 10.995 1.400 1.00 0.00 H new ATOM 0 HA ARG A 75 3.511 10.702 3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.802 13.011 2.896 1.00 0.00 H new ATOM 0 HB3 ARG A 75 2.451 12.902 4.521 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.048 14.231 3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 75 4.771 12.648 3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 75 3.450 12.607 1.026 1.00 0.00 H new ATOM 0 HD3 ARG A 75 3.340 14.342 1.249 1.00 0.00 H new ATOM 0 HE ARG A 75 5.749 12.790 0.597 1.00 0.00 H new ATOM 0 HH11 ARG A 75 4.431 15.820 1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 75 5.884 16.746 1.447 1.00 0.00 H new ATOM 0 HH21 ARG A 75 7.612 13.985 0.098 1.00 0.00 H new ATOM 0 HH22 ARG A 75 7.677 15.712 0.466 1.00 0.00 H new