USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=16 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 -156:sc= 0.433 USER MOD Set 1.2: A 42 CYS SG : rot 35:sc= 0.307 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -2.92 F(o=-10!,f=-9) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -6.81! C(o=-9!,f=-11!) USER MOD Set 2.1: A 38 HIS :FLIP no HD1:sc= -1.27 F(o=-0.82,f=-0.018) USER MOD Set 2.2: A 47 SER OG : rot 28:sc= 1.25 USER MOD Set 3.1: A 24 CYS SG : rot 155:sc= -0.343 USER MOD Set 3.2: A 26 ASN :FLIP amide:sc= -1.77 F(o=-14!,f=-6.6) USER MOD Set 3.3: A 27 CYS SG : rot -48:sc= -1.9! USER MOD Set 3.4: A 51 CYS SG : rot -126:sc= -0.963 USER MOD Set 3.5: A 54 CYS SG : rot -101:sc= -1.59 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0.45 K(o=0.45,f=-2.4!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -2.99 K(o=-3,f=-11!) USER MOD Single : A 40 GLN : amide:sc= -0.624 X(o=-0.62,f=-0.71) 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 -95:sc= 1.02 USER MOD Single : A 57 CYS SG : rot 170:sc= -0.296 USER MOD Single : A 59 HIS :FLIP no HD1:sc= 0 F(o=-0.86,f=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.67 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= -0.0753 X(o=-0.075,f=-0.19) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.871 8.018 7.741 1.00 0.00 N ATOM 214 CA GLN A 18 7.801 6.794 8.531 1.00 0.00 C ATOM 215 C GLN A 18 6.358 6.464 8.897 1.00 0.00 C ATOM 216 O GLN A 18 5.782 7.068 9.804 1.00 0.00 O ATOM 217 CB GLN A 18 8.642 6.934 9.801 1.00 0.00 C ATOM 218 CG GLN A 18 8.492 8.283 10.485 1.00 0.00 C ATOM 219 CD GLN A 18 8.829 8.229 11.963 1.00 0.00 C ATOM 220 OE1 GLN A 18 9.876 8.715 12.391 1.00 0.00 O ATOM 221 NE2 GLN A 18 7.940 7.636 12.751 1.00 0.00 N ATOM 0 HA GLN A 18 8.199 5.978 7.927 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.361 6.148 10.501 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.691 6.778 9.551 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.141 9.009 9.995 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.468 8.636 10.362 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.085 7.247 12.353 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.112 7.570 13.754 1.00 0.00 H new ATOM 230 N HIS A 19 5.777 5.504 8.185 1.00 0.00 N ATOM 231 CA HIS A 19 4.400 5.093 8.435 1.00 0.00 C ATOM 232 C HIS A 19 4.341 4.014 9.513 1.00 0.00 C ATOM 233 O HIS A 19 4.818 2.896 9.313 1.00 0.00 O ATOM 234 CB HIS A 19 3.757 4.579 7.147 1.00 0.00 C ATOM 235 CG HIS A 19 3.863 5.537 6.001 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.928 6.519 5.752 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.803 5.661 5.035 1.00 0.00 C ATOM 238 CE1 HIS A 19 3.287 7.205 4.681 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.422 6.704 4.227 1.00 0.00 N ATOM 0 H HIS A 19 6.238 4.996 7.430 1.00 0.00 H new ATOM 0 HA HIS A 19 3.846 5.963 8.787 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.228 3.637 6.867 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.705 4.366 7.336 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.688 5.053 4.921 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.745 8.034 4.250 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.932 7.038 3.409 1.00 0.00 H new ATOM 247 N VAL A 20 3.755 4.357 10.656 1.00 0.00 N ATOM 248 CA VAL A 20 3.635 3.418 11.764 1.00 0.00 C ATOM 249 C VAL A 20 2.295 2.691 11.726 1.00 0.00 C ATOM 250 O VAL A 20 1.257 3.295 11.460 1.00 0.00 O ATOM 251 CB VAL A 20 3.781 4.130 13.122 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.619 3.140 14.265 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.122 4.842 13.208 1.00 0.00 C ATOM 0 H VAL A 20 3.356 5.278 10.838 1.00 0.00 H new ATOM 0 HA VAL A 20 4.442 2.694 11.653 1.00 0.00 H new ATOM 0 HB VAL A 20 2.992 4.878 13.207 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.725 3.662 15.216 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.632 2.681 14.211 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.383 2.367 14.188 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.208 5.340 14.174 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.927 4.115 13.101 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.193 5.582 12.411 1.00 0.00 H new ATOM 263 N GLY A 21 2.326 1.389 11.994 1.00 0.00 N ATOM 264 CA GLY A 21 1.108 0.601 11.985 1.00 0.00 C ATOM 265 C GLY A 21 0.936 -0.187 10.702 1.00 0.00 C ATOM 266 O GLY A 21 0.430 -1.309 10.716 1.00 0.00 O ATOM 0 H GLY A 21 3.173 0.866 12.217 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.117 -0.086 12.831 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.251 1.261 12.120 1.00 0.00 H new ATOM 270 N PHE A 22 1.357 0.402 9.587 1.00 0.00 N ATOM 271 CA PHE A 22 1.245 -0.251 8.288 1.00 0.00 C ATOM 272 C PHE A 22 2.437 -1.169 8.036 1.00 0.00 C ATOM 273 O PHE A 22 3.590 -0.761 8.176 1.00 0.00 O ATOM 274 CB PHE A 22 1.147 0.794 7.175 1.00 0.00 C ATOM 275 CG PHE A 22 -0.001 1.747 7.346 1.00 0.00 C ATOM 276 CD1 PHE A 22 -1.265 1.421 6.883 1.00 0.00 C ATOM 277 CD2 PHE A 22 0.185 2.970 7.971 1.00 0.00 C ATOM 278 CE1 PHE A 22 -2.323 2.296 7.039 1.00 0.00 C ATOM 279 CE2 PHE A 22 -0.870 3.849 8.131 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.125 3.512 7.663 1.00 0.00 C ATOM 0 H PHE A 22 1.779 1.330 9.557 1.00 0.00 H new ATOM 0 HA PHE A 22 0.338 -0.855 8.290 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.077 1.361 7.137 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.046 0.284 6.217 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.426 0.471 6.394 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.165 3.239 8.337 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.304 2.029 6.673 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.713 4.798 8.621 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.950 4.198 7.785 1.00 0.00 H new ATOM 290 N LYS A 23 2.151 -2.413 7.665 1.00 0.00 N ATOM 291 CA LYS A 23 3.197 -3.391 7.392 1.00 0.00 C ATOM 292 C LYS A 23 3.021 -4.004 6.007 1.00 0.00 C ATOM 293 O LYS A 23 1.957 -4.529 5.680 1.00 0.00 O ATOM 294 CB LYS A 23 3.183 -4.492 8.454 1.00 0.00 C ATOM 295 CG LYS A 23 4.018 -5.705 8.083 1.00 0.00 C ATOM 296 CD LYS A 23 3.178 -6.773 7.403 1.00 0.00 C ATOM 297 CE LYS A 23 3.812 -8.150 7.537 1.00 0.00 C ATOM 298 NZ LYS A 23 2.786 -9.225 7.637 1.00 0.00 N ATOM 0 H LYS A 23 1.202 -2.768 7.547 1.00 0.00 H new ATOM 0 HA LYS A 23 4.158 -2.877 7.423 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.550 -4.082 9.395 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.154 -4.808 8.624 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.828 -5.401 7.420 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.478 -6.119 8.980 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.180 -6.786 7.841 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.059 -6.527 6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.454 -8.340 6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.449 -8.172 8.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.257 -10.148 7.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.189 -9.058 8.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.194 -9.221 6.782 1.00 0.00 H new ATOM 312 N CYS A 24 4.072 -3.934 5.196 1.00 0.00 N ATOM 313 CA CYS A 24 4.035 -4.483 3.846 1.00 0.00 C ATOM 314 C CYS A 24 3.676 -5.966 3.871 1.00 0.00 C ATOM 315 O CYS A 24 4.317 -6.758 4.561 1.00 0.00 O ATOM 316 CB CYS A 24 5.386 -4.286 3.156 1.00 0.00 C ATOM 317 SG CYS A 24 5.393 -4.741 1.392 1.00 0.00 S ATOM 0 H CYS A 24 4.960 -3.502 5.451 1.00 0.00 H new ATOM 0 HA CYS A 24 3.267 -3.951 3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.682 -3.241 3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.138 -4.880 3.676 1.00 0.00 H new ATOM 0 HG CYS A 24 6.332 -4.084 0.778 1.00 0.00 H new ATOM 322 N ASP A 25 2.647 -6.332 3.115 1.00 0.00 N ATOM 323 CA ASP A 25 2.203 -7.720 3.049 1.00 0.00 C ATOM 324 C ASP A 25 3.036 -8.510 2.044 1.00 0.00 C ATOM 325 O ASP A 25 2.876 -9.722 1.908 1.00 0.00 O ATOM 326 CB ASP A 25 0.724 -7.786 2.666 1.00 0.00 C ATOM 327 CG ASP A 25 -0.191 -7.685 3.872 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.411 -6.555 4.357 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.687 -8.736 4.329 1.00 0.00 O ATOM 0 H ASP A 25 2.105 -5.688 2.540 1.00 0.00 H new ATOM 0 HA ASP A 25 2.336 -8.166 4.035 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.495 -6.978 1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.529 -8.722 2.142 1.00 0.00 H new ATOM 334 N ASN A 26 3.925 -7.814 1.343 1.00 0.00 N ATOM 335 CA ASN A 26 4.783 -8.450 0.350 1.00 0.00 C ATOM 336 C ASN A 26 6.067 -8.967 0.991 1.00 0.00 C ATOM 337 O ASN A 26 6.279 -10.176 1.095 1.00 0.00 O ATOM 338 CB ASN A 26 5.120 -7.464 -0.770 1.00 0.00 C ATOM 339 CG ASN A 26 5.953 -8.098 -1.867 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.209 -8.397 -1.558 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.472 -8.317 -2.980 1.00 0.00 N flip ATOM 0 H ASN A 26 4.070 -6.809 1.444 1.00 0.00 H new ATOM 0 HA ASN A 26 4.242 -9.297 -0.071 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.196 -7.075 -1.198 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.660 -6.615 -0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.501 -8.071 -3.174 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.045 -8.745 -3.708 1.00 0.00 H new ATOM 348 N CYS A 27 6.921 -8.044 1.420 1.00 0.00 N ATOM 349 CA CYS A 27 8.185 -8.405 2.052 1.00 0.00 C ATOM 350 C CYS A 27 8.024 -8.517 3.565 1.00 0.00 C ATOM 351 O CYS A 27 8.576 -9.419 4.193 1.00 0.00 O ATOM 352 CB CYS A 27 9.260 -7.368 1.718 1.00 0.00 C ATOM 353 SG CYS A 27 8.864 -5.680 2.277 1.00 0.00 S ATOM 0 H CYS A 27 6.761 -7.040 1.342 1.00 0.00 H new ATOM 0 HA CYS A 27 8.493 -9.376 1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.202 -7.678 2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.414 -7.355 0.639 1.00 0.00 H new ATOM 0 HG CYS A 27 7.648 -5.381 1.928 1.00 0.00 H new ATOM 358 N GLY A 28 7.263 -7.593 4.144 1.00 0.00 N ATOM 359 CA GLY A 28 7.042 -7.606 5.578 1.00 0.00 C ATOM 360 C GLY A 28 7.755 -6.470 6.285 1.00 0.00 C ATOM 361 O GLY A 28 7.979 -6.526 7.494 1.00 0.00 O ATOM 0 H GLY A 28 6.796 -6.836 3.645 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.973 -7.540 5.778 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.385 -8.556 5.987 1.00 0.00 H new ATOM 365 N ILE A 29 8.112 -5.438 5.529 1.00 0.00 N ATOM 366 CA ILE A 29 8.804 -4.284 6.091 1.00 0.00 C ATOM 367 C ILE A 29 7.853 -3.418 6.910 1.00 0.00 C ATOM 368 O ILE A 29 6.885 -2.872 6.382 1.00 0.00 O ATOM 369 CB ILE A 29 9.445 -3.421 4.988 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.177 -2.227 5.606 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.387 -2.948 4.003 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.364 -1.759 4.793 1.00 0.00 C ATOM 0 H ILE A 29 7.934 -5.377 4.527 1.00 0.00 H new ATOM 0 HA ILE A 29 9.589 -4.672 6.740 1.00 0.00 H new ATOM 0 HB ILE A 29 10.171 -4.029 4.447 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.476 -1.400 5.719 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.516 -2.497 6.606 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.856 -2.339 3.230 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.906 -3.811 3.543 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.640 -2.354 4.529 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.834 -0.911 5.291 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.085 -2.571 4.701 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.029 -1.457 3.801 1.00 0.00 H new ATOM 384 N GLU A 30 8.137 -3.296 8.203 1.00 0.00 N ATOM 385 CA GLU A 30 7.307 -2.495 9.095 1.00 0.00 C ATOM 386 C GLU A 30 8.137 -1.919 10.239 1.00 0.00 C ATOM 387 O GLU A 30 8.929 -2.613 10.876 1.00 0.00 O ATOM 388 CB GLU A 30 6.161 -3.340 9.656 1.00 0.00 C ATOM 389 CG GLU A 30 5.569 -2.784 10.941 1.00 0.00 C ATOM 390 CD GLU A 30 4.599 -3.746 11.600 1.00 0.00 C ATOM 391 OE1 GLU A 30 4.767 -4.971 11.421 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.674 -3.275 12.292 1.00 0.00 O ATOM 0 H GLU A 30 8.935 -3.741 8.656 1.00 0.00 H new ATOM 0 HA GLU A 30 6.891 -1.668 8.519 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.374 -3.414 8.905 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.523 -4.352 9.840 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.375 -2.552 11.637 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.055 -1.847 10.725 1.00 0.00 H new ATOM 399 N PRO A 31 7.952 -0.617 10.506 1.00 0.00 N ATOM 400 CA PRO A 31 7.012 0.219 9.753 1.00 0.00 C ATOM 401 C PRO A 31 7.481 0.478 8.326 1.00 0.00 C ATOM 402 O PRO A 31 8.655 0.289 8.004 1.00 0.00 O ATOM 403 CB PRO A 31 6.983 1.525 10.552 1.00 0.00 C ATOM 404 CG PRO A 31 8.294 1.567 11.257 1.00 0.00 C ATOM 405 CD PRO A 31 8.647 0.137 11.562 1.00 0.00 C ATOM 0 HA PRO A 31 6.036 -0.256 9.649 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.858 2.387 9.897 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.153 1.539 11.258 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.057 2.033 10.634 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.226 2.156 12.172 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.724 -0.027 11.530 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.309 -0.158 12.555 1.00 0.00 H new ATOM 413 N ILE A 32 6.558 0.911 7.474 1.00 0.00 N ATOM 414 CA ILE A 32 6.879 1.197 6.081 1.00 0.00 C ATOM 415 C ILE A 32 7.475 2.592 5.930 1.00 0.00 C ATOM 416 O ILE A 32 6.913 3.574 6.415 1.00 0.00 O ATOM 417 CB ILE A 32 5.633 1.083 5.182 1.00 0.00 C ATOM 418 CG1 ILE A 32 5.080 -0.343 5.219 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.971 1.489 3.756 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.647 -0.447 4.746 1.00 0.00 C ATOM 0 H ILE A 32 5.582 1.071 7.724 1.00 0.00 H new ATOM 0 HA ILE A 32 7.613 0.455 5.767 1.00 0.00 H new ATOM 0 HB ILE A 32 4.867 1.760 5.560 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.707 -0.983 4.598 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.146 -0.724 6.238 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.081 1.403 3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.324 2.520 3.745 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.751 0.835 3.367 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.321 -1.486 4.799 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.009 0.167 5.382 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.578 -0.097 3.716 1.00 0.00 H new ATOM 432 N GLN A 33 8.616 2.672 5.252 1.00 0.00 N ATOM 433 CA GLN A 33 9.288 3.948 5.035 1.00 0.00 C ATOM 434 C GLN A 33 9.150 4.396 3.584 1.00 0.00 C ATOM 435 O GLN A 33 9.313 3.600 2.660 1.00 0.00 O ATOM 436 CB GLN A 33 10.767 3.839 5.410 1.00 0.00 C ATOM 437 CG GLN A 33 11.000 3.489 6.871 1.00 0.00 C ATOM 438 CD GLN A 33 10.233 4.392 7.817 1.00 0.00 C ATOM 439 OE1 GLN A 33 10.393 5.613 7.794 1.00 0.00 O ATOM 440 NE2 GLN A 33 9.395 3.796 8.657 1.00 0.00 N ATOM 0 H GLN A 33 9.094 1.869 4.844 1.00 0.00 H new ATOM 0 HA GLN A 33 8.813 4.694 5.672 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.237 3.081 4.784 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.260 4.786 5.189 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.706 2.454 7.044 1.00 0.00 H new ATOM 0 HG3 GLN A 33 12.065 3.559 7.092 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.293 2.781 8.642 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.853 4.353 9.317 1.00 0.00 H new ATOM 449 N GLY A 34 8.849 5.676 3.391 1.00 0.00 N ATOM 450 CA GLY A 34 8.695 6.208 2.049 1.00 0.00 C ATOM 451 C GLY A 34 7.241 6.327 1.637 1.00 0.00 C ATOM 452 O GLY A 34 6.464 7.040 2.272 1.00 0.00 O ATOM 0 H GLY A 34 8.709 6.355 4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.167 7.189 1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.218 5.563 1.343 1.00 0.00 H new ATOM 456 N VAL A 35 6.872 5.628 0.568 1.00 0.00 N ATOM 457 CA VAL A 35 5.501 5.658 0.071 1.00 0.00 C ATOM 458 C VAL A 35 4.790 4.336 0.338 1.00 0.00 C ATOM 459 O VAL A 35 5.317 3.265 0.039 1.00 0.00 O ATOM 460 CB VAL A 35 5.459 5.955 -1.440 1.00 0.00 C ATOM 461 CG1 VAL A 35 4.034 5.862 -1.963 1.00 0.00 C ATOM 462 CG2 VAL A 35 6.054 7.325 -1.730 1.00 0.00 C ATOM 0 H VAL A 35 7.503 5.034 0.030 1.00 0.00 H new ATOM 0 HA VAL A 35 4.988 6.457 0.606 1.00 0.00 H new ATOM 0 HB VAL A 35 6.060 5.206 -1.957 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.024 6.075 -3.032 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.648 4.858 -1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.408 6.587 -1.443 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.016 7.519 -2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.482 8.089 -1.203 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.090 7.350 -1.393 1.00 0.00 H new ATOM 472 N ARG A 36 3.590 4.420 0.902 1.00 0.00 N ATOM 473 CA ARG A 36 2.806 3.230 1.210 1.00 0.00 C ATOM 474 C ARG A 36 1.721 3.006 0.160 1.00 0.00 C ATOM 475 O ARG A 36 0.707 3.704 0.143 1.00 0.00 O ATOM 476 CB ARG A 36 2.170 3.356 2.596 1.00 0.00 C ATOM 477 CG ARG A 36 1.156 2.267 2.903 1.00 0.00 C ATOM 478 CD ARG A 36 0.924 2.127 4.399 1.00 0.00 C ATOM 479 NE ARG A 36 0.431 3.366 4.994 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.849 3.720 5.001 1.00 0.00 C ATOM 481 NH1 ARG A 36 -1.761 2.932 4.449 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.220 4.863 5.563 1.00 0.00 N ATOM 0 H ARG A 36 3.139 5.299 1.155 1.00 0.00 H new ATOM 0 HA ARG A 36 3.478 2.372 1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.956 3.331 3.351 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.682 4.327 2.675 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.213 2.497 2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.506 1.318 2.498 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.207 1.327 4.581 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.856 1.837 4.885 1.00 0.00 H new ATOM 0 HE ARG A 36 1.107 3.994 5.428 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.480 2.051 4.018 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.743 3.206 4.456 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.522 5.471 5.991 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.203 5.133 5.568 1.00 0.00 H new ATOM 496 N TRP A 37 1.943 2.031 -0.713 1.00 0.00 N ATOM 497 CA TRP A 37 0.985 1.716 -1.767 1.00 0.00 C ATOM 498 C TRP A 37 -0.231 0.993 -1.199 1.00 0.00 C ATOM 499 O TRP A 37 -0.203 -0.221 -0.994 1.00 0.00 O ATOM 500 CB TRP A 37 1.647 0.857 -2.846 1.00 0.00 C ATOM 501 CG TRP A 37 2.617 1.618 -3.698 1.00 0.00 C ATOM 502 CD1 TRP A 37 3.956 1.771 -3.478 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.323 2.330 -4.905 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.512 2.536 -4.475 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.531 2.890 -5.363 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.157 2.548 -5.644 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.604 3.654 -6.525 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.231 3.306 -6.797 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.447 3.851 -7.229 1.00 0.00 C ATOM 0 H TRP A 37 2.778 1.445 -0.712 1.00 0.00 H new ATOM 0 HA TRP A 37 0.651 2.653 -2.213 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.167 0.025 -2.370 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.874 0.427 -3.483 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.498 1.352 -2.643 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.496 2.798 -4.543 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.215 2.131 -5.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.540 4.076 -6.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.336 3.481 -7.375 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.472 4.438 -8.135 1.00 0.00 H new ATOM 520 N HIS A 38 -1.297 1.745 -0.946 1.00 0.00 N ATOM 521 CA HIS A 38 -2.524 1.174 -0.402 1.00 0.00 C ATOM 522 C HIS A 38 -3.473 0.758 -1.522 1.00 0.00 C ATOM 523 O HIS A 38 -3.853 1.573 -2.363 1.00 0.00 O ATOM 524 CB HIS A 38 -3.215 2.180 0.519 1.00 0.00 C ATOM 525 CG HIS A 38 -4.706 2.046 0.542 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.673 2.817 -0.007 1.00 0.00 N flip ATOM 527 CD2 HIS A 38 -5.359 1.019 1.191 1.00 0.00 C flip ATOM 528 CE1 HIS A 38 -6.880 2.248 0.315 1.00 0.00 C flip ATOM 529 NE2 HIS A 38 -6.664 1.164 1.038 1.00 0.00 N flip ATOM 0 H HIS A 38 -1.336 2.751 -1.109 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.258 0.287 0.174 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.832 2.056 1.532 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.954 3.190 0.201 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.879 0.221 1.739 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.849 2.626 0.024 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.382 0.544 1.414 1.00 0.00 H new ATOM 537 N CYS A 39 -3.851 -0.516 -1.528 1.00 0.00 N ATOM 538 CA CYS A 39 -4.754 -1.042 -2.544 1.00 0.00 C ATOM 539 C CYS A 39 -6.080 -0.286 -2.538 1.00 0.00 C ATOM 540 O CYS A 39 -6.567 0.123 -1.484 1.00 0.00 O ATOM 541 CB CYS A 39 -5.004 -2.533 -2.312 1.00 0.00 C ATOM 542 SG CYS A 39 -5.937 -3.347 -3.648 1.00 0.00 S ATOM 0 H CYS A 39 -3.545 -1.204 -0.840 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.283 -0.907 -3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.045 -3.037 -2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.547 -2.658 -1.375 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.523 -4.410 -3.183 1.00 0.00 H new ATOM 547 N GLN A 40 -6.657 -0.105 -3.721 1.00 0.00 N ATOM 548 CA GLN A 40 -7.926 0.602 -3.851 1.00 0.00 C ATOM 549 C GLN A 40 -9.087 -0.380 -3.968 1.00 0.00 C ATOM 550 O GLN A 40 -10.166 -0.148 -3.423 1.00 0.00 O ATOM 551 CB GLN A 40 -7.897 1.524 -5.072 1.00 0.00 C ATOM 552 CG GLN A 40 -6.589 2.282 -5.232 1.00 0.00 C ATOM 553 CD GLN A 40 -6.639 3.303 -6.350 1.00 0.00 C ATOM 554 OE1 GLN A 40 -7.529 3.267 -7.201 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.681 4.223 -6.356 1.00 0.00 N ATOM 0 H GLN A 40 -6.267 -0.438 -4.603 1.00 0.00 H new ATOM 0 HA GLN A 40 -8.072 1.203 -2.954 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -8.075 0.931 -5.969 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.715 2.240 -4.995 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.349 2.786 -4.296 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.785 1.573 -5.428 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.963 4.216 -5.632 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.664 4.936 -7.085 1.00 0.00 H new ATOM 564 N ASP A 41 -8.858 -1.476 -4.682 1.00 0.00 N ATOM 565 CA ASP A 41 -9.885 -2.494 -4.870 1.00 0.00 C ATOM 566 C ASP A 41 -10.276 -3.124 -3.537 1.00 0.00 C ATOM 567 O ASP A 41 -11.447 -3.118 -3.156 1.00 0.00 O ATOM 568 CB ASP A 41 -9.391 -3.575 -5.833 1.00 0.00 C ATOM 569 CG ASP A 41 -9.727 -3.260 -7.278 1.00 0.00 C ATOM 570 OD1 ASP A 41 -9.341 -2.172 -7.753 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.376 -4.102 -7.934 1.00 0.00 O ATOM 0 H ASP A 41 -7.970 -1.683 -5.140 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.765 -2.013 -5.296 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.311 -3.684 -5.729 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.836 -4.532 -5.560 1.00 0.00 H new ATOM 576 N CYS A 42 -9.290 -3.667 -2.833 1.00 0.00 N ATOM 577 CA CYS A 42 -9.530 -4.303 -1.543 1.00 0.00 C ATOM 578 C CYS A 42 -10.421 -3.429 -0.664 1.00 0.00 C ATOM 579 O CYS A 42 -10.414 -2.202 -0.756 1.00 0.00 O ATOM 580 CB CYS A 42 -8.204 -4.577 -0.831 1.00 0.00 C ATOM 581 SG CYS A 42 -7.282 -5.999 -1.498 1.00 0.00 S ATOM 0 H CYS A 42 -8.316 -3.680 -3.134 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.041 -5.249 -1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.577 -3.688 -0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.401 -4.749 0.227 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.454 -6.062 -2.785 1.00 0.00 H new ATOM 586 N PRO A 43 -11.207 -4.076 0.209 1.00 0.00 N ATOM 587 CA PRO A 43 -12.117 -3.379 1.122 1.00 0.00 C ATOM 588 C PRO A 43 -11.373 -2.613 2.210 1.00 0.00 C ATOM 589 O PRO A 43 -10.164 -2.760 2.390 1.00 0.00 O ATOM 590 CB PRO A 43 -12.942 -4.513 1.736 1.00 0.00 C ATOM 591 CG PRO A 43 -12.068 -5.715 1.633 1.00 0.00 C ATOM 592 CD PRO A 43 -11.267 -5.539 0.373 1.00 0.00 C ATOM 0 HA PRO A 43 -12.716 -2.629 0.605 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.200 -4.299 2.773 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.879 -4.657 1.198 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.415 -5.798 2.502 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.663 -6.628 1.593 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.272 -5.974 0.465 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.747 -6.020 -0.479 1.00 0.00 H new ATOM 600 N PRO A 44 -12.109 -1.774 2.954 1.00 0.00 N ATOM 601 CA PRO A 44 -11.539 -0.969 4.038 1.00 0.00 C ATOM 602 C PRO A 44 -11.121 -1.819 5.234 1.00 0.00 C ATOM 603 O PRO A 44 -10.419 -1.346 6.127 1.00 0.00 O ATOM 604 CB PRO A 44 -12.685 -0.031 4.424 1.00 0.00 C ATOM 605 CG PRO A 44 -13.921 -0.757 4.021 1.00 0.00 C ATOM 606 CD PRO A 44 -13.556 -1.548 2.795 1.00 0.00 C ATOM 0 HA PRO A 44 -10.632 -0.451 3.727 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -12.681 0.180 5.493 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.603 0.927 3.910 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.266 -1.413 4.820 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -14.731 -0.060 3.809 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.106 -2.487 2.744 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.779 -0.998 1.881 1.00 0.00 H new ATOM 614 N GLU A 45 -11.557 -3.075 5.242 1.00 0.00 N ATOM 615 CA GLU A 45 -11.227 -3.989 6.329 1.00 0.00 C ATOM 616 C GLU A 45 -10.064 -4.898 5.941 1.00 0.00 C ATOM 617 O GLU A 45 -9.265 -5.296 6.788 1.00 0.00 O ATOM 618 CB GLU A 45 -12.447 -4.834 6.702 1.00 0.00 C ATOM 619 CG GLU A 45 -12.869 -5.808 5.615 1.00 0.00 C ATOM 620 CD GLU A 45 -12.180 -7.153 5.737 1.00 0.00 C ATOM 621 OE1 GLU A 45 -11.082 -7.206 6.329 1.00 0.00 O ATOM 622 OE2 GLU A 45 -12.739 -8.153 5.239 1.00 0.00 O ATOM 0 H GLU A 45 -12.138 -3.482 4.509 1.00 0.00 H new ATOM 0 HA GLU A 45 -10.928 -3.394 7.192 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.227 -5.392 7.612 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.282 -4.171 6.928 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.949 -5.952 5.660 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.645 -5.377 4.639 1.00 0.00 H new ATOM 629 N MET A 46 -9.978 -5.223 4.655 1.00 0.00 N ATOM 630 CA MET A 46 -8.914 -6.085 4.155 1.00 0.00 C ATOM 631 C MET A 46 -7.920 -5.289 3.315 1.00 0.00 C ATOM 632 O MET A 46 -7.245 -5.841 2.446 1.00 0.00 O ATOM 633 CB MET A 46 -9.501 -7.227 3.324 1.00 0.00 C ATOM 634 CG MET A 46 -8.565 -8.415 3.176 1.00 0.00 C ATOM 635 SD MET A 46 -8.493 -9.432 4.663 1.00 0.00 S ATOM 636 CE MET A 46 -7.489 -10.801 4.090 1.00 0.00 C ATOM 0 H MET A 46 -10.632 -4.902 3.941 1.00 0.00 H new ATOM 0 HA MET A 46 -8.387 -6.503 5.012 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.429 -7.562 3.787 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.756 -6.851 2.333 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.893 -9.028 2.337 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.564 -8.056 2.937 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.355 -11.518 4.900 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.985 -11.290 3.252 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.516 -10.429 3.769 1.00 0.00 H new ATOM 646 N SER A 47 -7.835 -3.989 3.580 1.00 0.00 N ATOM 647 CA SER A 47 -6.927 -3.117 2.845 1.00 0.00 C ATOM 648 C SER A 47 -5.482 -3.583 3.000 1.00 0.00 C ATOM 649 O SER A 47 -5.060 -3.985 4.085 1.00 0.00 O ATOM 650 CB SER A 47 -7.064 -1.674 3.334 1.00 0.00 C ATOM 651 OG SER A 47 -8.235 -1.068 2.813 1.00 0.00 O ATOM 0 H SER A 47 -8.384 -3.517 4.298 1.00 0.00 H new ATOM 0 HA SER A 47 -7.194 -3.162 1.789 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.096 -1.657 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.188 -1.100 3.032 1.00 0.00 H new ATOM 0 HG SER A 47 -8.912 -1.756 2.644 1.00 0.00 H new ATOM 657 N LEU A 48 -4.728 -3.525 1.908 1.00 0.00 N ATOM 658 CA LEU A 48 -3.330 -3.941 1.920 1.00 0.00 C ATOM 659 C LEU A 48 -2.406 -2.749 1.692 1.00 0.00 C ATOM 660 O LEU A 48 -2.844 -1.685 1.254 1.00 0.00 O ATOM 661 CB LEU A 48 -3.084 -5.004 0.849 1.00 0.00 C ATOM 662 CG LEU A 48 -3.785 -6.346 1.061 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.355 -7.347 0.001 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.496 -6.884 2.455 1.00 0.00 C ATOM 0 H LEU A 48 -5.061 -3.194 1.003 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.111 -4.365 2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.399 -4.601 -0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.011 -5.184 0.784 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.860 -6.191 0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.865 -8.296 0.169 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.614 -6.965 -0.986 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.277 -7.499 0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.003 -7.840 2.588 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.422 -7.023 2.576 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.856 -6.175 3.201 1.00 0.00 H new ATOM 676 N ASP A 49 -1.125 -2.935 1.990 1.00 0.00 N ATOM 677 CA ASP A 49 -0.137 -1.877 1.815 1.00 0.00 C ATOM 678 C ASP A 49 1.184 -2.445 1.307 1.00 0.00 C ATOM 679 O ASP A 49 1.709 -3.413 1.858 1.00 0.00 O ATOM 680 CB ASP A 49 0.086 -1.134 3.133 1.00 0.00 C ATOM 681 CG ASP A 49 -0.011 -2.051 4.337 1.00 0.00 C ATOM 682 OD1 ASP A 49 0.286 -3.255 4.192 1.00 0.00 O ATOM 683 OD2 ASP A 49 -0.383 -1.563 5.425 1.00 0.00 O ATOM 0 H ASP A 49 -0.746 -3.809 2.354 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.520 -1.177 1.073 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.068 -0.661 3.118 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.651 -0.337 3.227 1.00 0.00 H new ATOM 688 N PHE A 50 1.717 -1.838 0.251 1.00 0.00 N ATOM 689 CA PHE A 50 2.976 -2.284 -0.333 1.00 0.00 C ATOM 690 C PHE A 50 3.994 -1.148 -0.365 1.00 0.00 C ATOM 691 O PHE A 50 3.683 -0.031 -0.779 1.00 0.00 O ATOM 692 CB PHE A 50 2.745 -2.817 -1.749 1.00 0.00 C ATOM 693 CG PHE A 50 1.681 -3.874 -1.825 1.00 0.00 C ATOM 694 CD1 PHE A 50 0.354 -3.527 -2.025 1.00 0.00 C ATOM 695 CD2 PHE A 50 2.007 -5.215 -1.697 1.00 0.00 C ATOM 696 CE1 PHE A 50 -0.627 -4.498 -2.097 1.00 0.00 C ATOM 697 CE2 PHE A 50 1.030 -6.189 -1.768 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.289 -5.830 -1.967 1.00 0.00 C ATOM 0 H PHE A 50 1.296 -1.036 -0.217 1.00 0.00 H new ATOM 0 HA PHE A 50 3.373 -3.086 0.290 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.469 -1.988 -2.400 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.680 -3.226 -2.132 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.084 -2.486 -2.126 1.00 0.00 H new ATOM 0 HD2 PHE A 50 3.036 -5.502 -1.540 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -1.657 -4.215 -2.255 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.297 -7.231 -1.668 1.00 0.00 H new ATOM 0 HZ PHE A 50 -1.054 -6.590 -2.021 1.00 0.00 H new ATOM 708 N CYS A 51 5.213 -1.442 0.077 1.00 0.00 N ATOM 709 CA CYS A 51 6.278 -0.447 0.102 1.00 0.00 C ATOM 710 C CYS A 51 6.783 -0.156 -1.309 1.00 0.00 C ATOM 711 O CYS A 51 6.795 -1.037 -2.169 1.00 0.00 O ATOM 712 CB CYS A 51 7.434 -0.928 0.980 1.00 0.00 C ATOM 713 SG CYS A 51 8.266 -2.425 0.360 1.00 0.00 S ATOM 0 H CYS A 51 5.487 -2.362 0.423 1.00 0.00 H new ATOM 0 HA CYS A 51 5.872 0.473 0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.168 -0.127 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.057 -1.124 1.984 1.00 0.00 H new ATOM 0 HG CYS A 51 8.285 -3.329 1.294 1.00 0.00 H new ATOM 718 N ASP A 52 7.201 1.084 -1.538 1.00 0.00 N ATOM 719 CA ASP A 52 7.709 1.491 -2.843 1.00 0.00 C ATOM 720 C ASP A 52 8.508 0.364 -3.490 1.00 0.00 C ATOM 721 O ASP A 52 8.497 0.203 -4.710 1.00 0.00 O ATOM 722 CB ASP A 52 8.581 2.740 -2.707 1.00 0.00 C ATOM 723 CG ASP A 52 9.615 2.846 -3.811 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.269 3.346 -4.902 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.770 2.429 -3.584 1.00 0.00 O ATOM 0 H ASP A 52 7.198 1.825 -0.837 1.00 0.00 H new ATOM 0 HA ASP A 52 6.857 1.721 -3.483 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.946 3.626 -2.721 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.085 2.724 -1.741 1.00 0.00 H new ATOM 730 N SER A 53 9.203 -0.412 -2.664 1.00 0.00 N ATOM 731 CA SER A 53 10.013 -1.520 -3.156 1.00 0.00 C ATOM 732 C SER A 53 9.131 -2.618 -3.744 1.00 0.00 C ATOM 733 O SER A 53 9.416 -3.151 -4.817 1.00 0.00 O ATOM 734 CB SER A 53 10.874 -2.091 -2.028 1.00 0.00 C ATOM 735 OG SER A 53 12.132 -1.442 -1.967 1.00 0.00 O ATOM 0 H SER A 53 9.221 -0.294 -1.651 1.00 0.00 H new ATOM 0 HA SER A 53 10.664 -1.140 -3.943 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.355 -1.975 -1.076 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.020 -3.160 -2.183 1.00 0.00 H new ATOM 0 HG SER A 53 12.662 -1.824 -1.237 1.00 0.00 H new ATOM 741 N CYS A 54 8.059 -2.951 -3.033 1.00 0.00 N ATOM 742 CA CYS A 54 7.135 -3.985 -3.482 1.00 0.00 C ATOM 743 C CYS A 54 5.979 -3.376 -4.270 1.00 0.00 C ATOM 744 O CYS A 54 4.908 -3.973 -4.383 1.00 0.00 O ATOM 745 CB CYS A 54 6.593 -4.768 -2.285 1.00 0.00 C ATOM 746 SG CYS A 54 7.874 -5.637 -1.323 1.00 0.00 S ATOM 0 H CYS A 54 7.809 -2.519 -2.143 1.00 0.00 H new ATOM 0 HA CYS A 54 7.680 -4.665 -4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.062 -4.081 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.864 -5.496 -2.641 1.00 0.00 H new ATOM 0 HG CYS A 54 7.883 -6.895 -1.649 1.00 0.00 H new ATOM 751 N SER A 55 6.204 -2.185 -4.815 1.00 0.00 N ATOM 752 CA SER A 55 5.181 -1.493 -5.590 1.00 0.00 C ATOM 753 C SER A 55 5.030 -2.120 -6.973 1.00 0.00 C ATOM 754 O SER A 55 3.957 -2.073 -7.575 1.00 0.00 O ATOM 755 CB SER A 55 5.529 -0.009 -5.726 1.00 0.00 C ATOM 756 OG SER A 55 6.565 0.187 -6.672 1.00 0.00 O ATOM 0 H SER A 55 7.086 -1.679 -4.734 1.00 0.00 H new ATOM 0 HA SER A 55 4.233 -1.589 -5.061 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.644 0.549 -6.031 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.837 0.386 -4.758 1.00 0.00 H new ATOM 0 HG SER A 55 7.427 0.234 -6.208 1.00 0.00 H new ATOM 762 N ASP A 56 6.113 -2.706 -7.471 1.00 0.00 N ATOM 763 CA ASP A 56 6.103 -3.344 -8.782 1.00 0.00 C ATOM 764 C ASP A 56 5.883 -4.848 -8.653 1.00 0.00 C ATOM 765 O ASP A 56 6.030 -5.592 -9.623 1.00 0.00 O ATOM 766 CB ASP A 56 7.417 -3.070 -9.516 1.00 0.00 C ATOM 767 CG ASP A 56 8.475 -4.114 -9.220 1.00 0.00 C ATOM 768 OD1 ASP A 56 8.847 -4.262 -8.037 1.00 0.00 O ATOM 769 OD2 ASP A 56 8.932 -4.783 -10.170 1.00 0.00 O ATOM 0 H ASP A 56 7.009 -2.752 -6.986 1.00 0.00 H new ATOM 0 HA ASP A 56 5.279 -2.922 -9.358 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.231 -3.040 -10.590 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.791 -2.087 -9.230 1.00 0.00 H new ATOM 774 N CYS A 57 5.531 -5.288 -7.450 1.00 0.00 N ATOM 775 CA CYS A 57 5.292 -6.704 -7.194 1.00 0.00 C ATOM 776 C CYS A 57 3.815 -7.046 -7.365 1.00 0.00 C ATOM 777 O CYS A 57 2.945 -6.190 -7.196 1.00 0.00 O ATOM 778 CB CYS A 57 5.753 -7.073 -5.783 1.00 0.00 C ATOM 779 SG CYS A 57 7.548 -7.068 -5.568 1.00 0.00 S ATOM 0 H CYS A 57 5.405 -4.685 -6.637 1.00 0.00 H new ATOM 0 HA CYS A 57 5.866 -7.281 -7.919 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.311 -6.374 -5.073 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.371 -8.063 -5.535 1.00 0.00 H new ATOM 0 HG CYS A 57 7.834 -7.180 -4.305 1.00 0.00 H new ATOM 785 N LEU A 58 3.540 -8.300 -7.704 1.00 0.00 N ATOM 786 CA LEU A 58 2.168 -8.756 -7.900 1.00 0.00 C ATOM 787 C LEU A 58 1.786 -9.801 -6.857 1.00 0.00 C ATOM 788 O LEU A 58 2.326 -10.908 -6.846 1.00 0.00 O ATOM 789 CB LEU A 58 1.998 -9.336 -9.306 1.00 0.00 C ATOM 790 CG LEU A 58 0.609 -9.191 -9.929 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.305 -7.730 -10.222 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.505 -10.025 -11.197 1.00 0.00 C ATOM 0 H LEU A 58 4.248 -9.019 -7.849 1.00 0.00 H new ATOM 0 HA LEU A 58 1.507 -7.897 -7.785 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.722 -8.856 -9.965 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.251 -10.396 -9.273 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.129 -9.557 -9.215 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.687 -7.647 -10.665 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.338 -7.158 -9.294 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.047 -7.336 -10.917 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.490 -9.910 -11.627 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.252 -9.689 -11.916 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.678 -11.074 -10.958 1.00 0.00 H new ATOM 804 N HIS A 59 0.852 -9.444 -5.982 1.00 0.00 N ATOM 805 CA HIS A 59 0.396 -10.352 -4.936 1.00 0.00 C ATOM 806 C HIS A 59 -1.114 -10.555 -5.013 1.00 0.00 C ATOM 807 O HIS A 59 -1.881 -9.592 -4.988 1.00 0.00 O ATOM 808 CB HIS A 59 0.780 -9.812 -3.559 1.00 0.00 C ATOM 809 CG HIS A 59 0.838 -10.866 -2.496 1.00 0.00 C ATOM 810 ND1 HIS A 59 -0.060 -11.214 -1.545 1.00 0.00 N flip ATOM 811 CD2 HIS A 59 1.919 -11.705 -2.326 1.00 0.00 C flip ATOM 812 CE1 HIS A 59 0.489 -12.247 -0.826 1.00 0.00 C flip ATOM 813 NE2 HIS A 59 1.683 -12.524 -1.317 1.00 0.00 N flip ATOM 0 H HIS A 59 0.396 -8.532 -5.976 1.00 0.00 H new ATOM 0 HA HIS A 59 0.883 -11.315 -5.088 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.752 -9.323 -3.628 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.060 -9.049 -3.263 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.818 -11.694 -2.924 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.020 -12.751 0.006 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.316 -13.247 -0.975 1.00 0.00 H new ATOM 821 N GLU A 60 -1.534 -11.813 -5.107 1.00 0.00 N ATOM 822 CA GLU A 60 -2.953 -12.140 -5.189 1.00 0.00 C ATOM 823 C GLU A 60 -3.380 -13.007 -4.008 1.00 0.00 C ATOM 824 O GLU A 60 -2.881 -14.117 -3.825 1.00 0.00 O ATOM 825 CB GLU A 60 -3.257 -12.862 -6.503 1.00 0.00 C ATOM 826 CG GLU A 60 -3.086 -11.986 -7.733 1.00 0.00 C ATOM 827 CD GLU A 60 -3.995 -12.400 -8.874 1.00 0.00 C ATOM 828 OE1 GLU A 60 -5.193 -12.645 -8.621 1.00 0.00 O ATOM 829 OE2 GLU A 60 -3.507 -12.478 -10.021 1.00 0.00 O ATOM 0 H GLU A 60 -0.913 -12.622 -5.128 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.518 -11.208 -5.156 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.602 -13.729 -6.591 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -4.280 -13.237 -6.474 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.291 -10.949 -7.467 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -2.049 -12.031 -8.065 1.00 0.00 H new ATOM 836 N THR A 61 -4.309 -12.491 -3.208 1.00 0.00 N ATOM 837 CA THR A 61 -4.803 -13.216 -2.044 1.00 0.00 C ATOM 838 C THR A 61 -6.293 -13.510 -2.172 1.00 0.00 C ATOM 839 O THR A 61 -6.920 -13.166 -3.174 1.00 0.00 O ATOM 840 CB THR A 61 -4.557 -12.426 -0.745 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.360 -11.241 -0.732 1.00 0.00 O ATOM 842 CG2 THR A 61 -3.089 -12.052 -0.609 1.00 0.00 C ATOM 0 H THR A 61 -4.734 -11.574 -3.345 1.00 0.00 H new ATOM 0 HA THR A 61 -4.252 -14.156 -1.999 1.00 0.00 H new ATOM 0 HB THR A 61 -4.833 -13.060 0.097 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.199 -10.746 0.098 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.940 -11.495 0.316 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.483 -12.958 -0.589 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.791 -11.435 -1.457 1.00 0.00 H new ATOM 850 N ASP A 62 -6.855 -14.148 -1.151 1.00 0.00 N ATOM 851 CA ASP A 62 -8.273 -14.487 -1.149 1.00 0.00 C ATOM 852 C ASP A 62 -9.105 -13.350 -1.734 1.00 0.00 C ATOM 853 O ASP A 62 -10.011 -13.580 -2.536 1.00 0.00 O ATOM 854 CB ASP A 62 -8.743 -14.799 0.273 1.00 0.00 C ATOM 855 CG ASP A 62 -7.948 -15.920 0.913 1.00 0.00 C ATOM 856 OD1 ASP A 62 -7.976 -17.048 0.377 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.297 -15.670 1.948 1.00 0.00 O ATOM 0 H ASP A 62 -6.350 -14.441 -0.314 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.410 -15.371 -1.771 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.658 -13.902 0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.798 -15.072 0.252 1.00 0.00 H new ATOM 862 N ILE A 63 -8.793 -12.125 -1.327 1.00 0.00 N ATOM 863 CA ILE A 63 -9.511 -10.953 -1.811 1.00 0.00 C ATOM 864 C ILE A 63 -8.662 -10.155 -2.795 1.00 0.00 C ATOM 865 O ILE A 63 -9.083 -9.887 -3.920 1.00 0.00 O ATOM 866 CB ILE A 63 -9.934 -10.032 -0.651 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.644 -10.840 0.437 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.833 -8.916 -1.161 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.008 -10.023 1.656 1.00 0.00 C ATOM 0 H ILE A 63 -8.047 -11.918 -0.663 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.404 -11.318 -2.318 1.00 0.00 H new ATOM 0 HB ILE A 63 -9.040 -9.583 -0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.551 -11.278 0.019 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.002 -11.666 0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -11.123 -8.274 -0.329 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.296 -8.327 -1.904 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.725 -9.347 -1.616 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.508 -10.660 2.385 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.103 -9.606 2.098 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.676 -9.212 1.365 1.00 0.00 H new ATOM 881 N HIS A 64 -7.462 -9.779 -2.363 1.00 0.00 N ATOM 882 CA HIS A 64 -6.551 -9.014 -3.207 1.00 0.00 C ATOM 883 C HIS A 64 -6.215 -9.783 -4.481 1.00 0.00 C ATOM 884 O HIS A 64 -6.131 -11.011 -4.474 1.00 0.00 O ATOM 885 CB HIS A 64 -5.268 -8.686 -2.442 1.00 0.00 C ATOM 886 CG HIS A 64 -4.339 -7.780 -3.191 1.00 0.00 C ATOM 887 ND1 HIS A 64 -3.003 -7.855 -3.394 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.761 -6.637 -3.836 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.645 -6.766 -4.151 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.724 -6.048 -4.405 1.00 0.00 N flip ATOM 0 H HIS A 64 -7.098 -9.992 -1.434 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.047 -8.084 -3.485 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.530 -8.219 -1.492 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.747 -9.614 -2.208 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.378 -8.584 -3.049 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.779 -6.279 -3.871 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.644 -6.535 -4.484 1.00 0.00 H new ATOM 898 N LYS A 65 -6.024 -9.052 -5.574 1.00 0.00 N ATOM 899 CA LYS A 65 -5.697 -9.664 -6.857 1.00 0.00 C ATOM 900 C LYS A 65 -4.701 -8.806 -7.630 1.00 0.00 C ATOM 901 O LYS A 65 -4.214 -7.796 -7.124 1.00 0.00 O ATOM 902 CB LYS A 65 -6.966 -9.865 -7.688 1.00 0.00 C ATOM 903 CG LYS A 65 -8.024 -10.702 -6.990 1.00 0.00 C ATOM 904 CD LYS A 65 -7.597 -12.155 -6.872 1.00 0.00 C ATOM 905 CE LYS A 65 -8.640 -12.985 -6.138 1.00 0.00 C ATOM 906 NZ LYS A 65 -9.648 -13.559 -7.071 1.00 0.00 N ATOM 0 H LYS A 65 -6.090 -8.034 -5.597 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.240 -10.634 -6.663 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.389 -8.890 -7.932 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.701 -10.343 -8.631 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.214 -10.296 -5.996 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.961 -10.641 -7.543 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.435 -12.570 -7.867 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.646 -12.214 -6.343 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.146 -13.791 -5.596 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.143 -12.364 -5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.341 -14.117 -6.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.137 -12.789 -7.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.171 -14.172 -7.763 1.00 0.00 H new ATOM 920 N GLU A 66 -4.404 -9.215 -8.860 1.00 0.00 N ATOM 921 CA GLU A 66 -3.466 -8.482 -9.702 1.00 0.00 C ATOM 922 C GLU A 66 -4.146 -7.284 -10.358 1.00 0.00 C ATOM 923 O GLU A 66 -3.602 -6.179 -10.371 1.00 0.00 O ATOM 924 CB GLU A 66 -2.885 -9.403 -10.777 1.00 0.00 C ATOM 925 CG GLU A 66 -3.937 -10.025 -11.680 1.00 0.00 C ATOM 926 CD GLU A 66 -3.378 -11.137 -12.547 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.346 -10.909 -13.212 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.973 -12.235 -12.560 1.00 0.00 O ATOM 0 H GLU A 66 -4.799 -10.049 -9.295 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.657 -8.118 -9.069 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -2.183 -8.836 -11.388 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.317 -10.198 -10.294 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.748 -10.419 -11.068 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.366 -9.252 -12.318 1.00 0.00 H new ATOM 935 N ASP A 67 -5.337 -7.510 -10.901 1.00 0.00 N ATOM 936 CA ASP A 67 -6.092 -6.450 -11.558 1.00 0.00 C ATOM 937 C ASP A 67 -6.304 -5.269 -10.616 1.00 0.00 C ATOM 938 O ASP A 67 -6.363 -4.118 -11.049 1.00 0.00 O ATOM 939 CB ASP A 67 -7.442 -6.980 -12.043 1.00 0.00 C ATOM 940 CG ASP A 67 -7.994 -8.067 -11.141 1.00 0.00 C ATOM 941 OD1 ASP A 67 -7.508 -8.193 -9.998 1.00 0.00 O ATOM 942 OD2 ASP A 67 -8.911 -8.793 -11.579 1.00 0.00 O ATOM 0 H ASP A 67 -5.801 -8.419 -10.899 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.516 -6.107 -12.417 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -8.155 -6.157 -12.094 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.334 -7.371 -13.055 1.00 0.00 H new ATOM 947 N HIS A 68 -6.418 -5.563 -9.324 1.00 0.00 N ATOM 948 CA HIS A 68 -6.624 -4.526 -8.320 1.00 0.00 C ATOM 949 C HIS A 68 -5.685 -3.347 -8.555 1.00 0.00 C ATOM 950 O HIS A 68 -4.683 -3.471 -9.258 1.00 0.00 O ATOM 951 CB HIS A 68 -6.406 -5.094 -6.917 1.00 0.00 C ATOM 952 CG HIS A 68 -7.565 -5.895 -6.408 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.946 -5.909 -5.083 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.429 -6.712 -7.056 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.994 -6.701 -4.937 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.307 -7.200 -6.120 1.00 0.00 N ATOM 0 H HIS A 68 -6.371 -6.510 -8.949 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.651 -4.172 -8.405 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.515 -5.722 -6.923 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.212 -4.272 -6.227 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.428 -6.938 -8.112 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.507 -6.906 -4.009 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -10.076 -7.843 -6.307 1.00 0.00 H new ATOM 964 N GLN A 69 -6.018 -2.204 -7.964 1.00 0.00 N ATOM 965 CA GLN A 69 -5.204 -1.003 -8.111 1.00 0.00 C ATOM 966 C GLN A 69 -4.536 -0.633 -6.791 1.00 0.00 C ATOM 967 O GLN A 69 -4.991 -1.033 -5.719 1.00 0.00 O ATOM 968 CB GLN A 69 -6.062 0.162 -8.606 1.00 0.00 C ATOM 969 CG GLN A 69 -5.253 1.311 -9.186 1.00 0.00 C ATOM 970 CD GLN A 69 -4.599 0.956 -10.507 1.00 0.00 C ATOM 971 OE1 GLN A 69 -5.252 0.449 -11.419 1.00 0.00 O ATOM 972 NE2 GLN A 69 -3.303 1.222 -10.617 1.00 0.00 N ATOM 0 H GLN A 69 -6.845 -2.084 -7.379 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.426 -1.210 -8.845 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.753 -0.204 -9.365 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -6.665 0.535 -7.778 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -5.904 2.174 -9.328 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -4.484 1.606 -8.472 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.801 1.643 -9.835 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.810 1.006 -11.483 1.00 0.00 H new ATOM 981 N LEU A 70 -3.454 0.134 -6.876 1.00 0.00 N ATOM 982 CA LEU A 70 -2.722 0.558 -5.688 1.00 0.00 C ATOM 983 C LEU A 70 -2.676 2.080 -5.592 1.00 0.00 C ATOM 984 O LEU A 70 -2.689 2.776 -6.606 1.00 0.00 O ATOM 985 CB LEU A 70 -1.300 -0.006 -5.713 1.00 0.00 C ATOM 986 CG LEU A 70 -1.183 -1.530 -5.760 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.275 -1.950 -5.865 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.832 -2.152 -4.532 1.00 0.00 C ATOM 0 H LEU A 70 -3.065 0.475 -7.755 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.244 0.172 -4.812 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.783 0.405 -6.580 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.773 0.352 -4.828 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.708 -1.889 -6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.339 -3.038 -5.897 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.709 -1.534 -6.774 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.824 -1.580 -4.999 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.740 -3.237 -4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.335 -1.786 -3.633 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.887 -1.879 -4.500 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.620 2.589 -4.365 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.571 4.028 -4.137 1.00 0.00 C ATOM 1002 C GLU A 71 -1.265 4.426 -3.455 1.00 0.00 C ATOM 1003 O GLU A 71 -1.001 4.068 -2.307 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.761 4.473 -3.284 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.822 5.974 -3.060 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.241 6.483 -2.895 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.964 5.954 -2.025 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.628 7.410 -3.637 1.00 0.00 O ATOM 0 H GLU A 71 -2.607 2.026 -3.514 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.622 4.525 -5.106 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.684 4.148 -3.765 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.712 3.972 -2.317 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.243 6.229 -2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.353 6.482 -3.903 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.428 5.185 -4.178 1.00 0.00 N ATOM 1016 CA PRO A 72 0.864 5.649 -3.664 1.00 0.00 C ATOM 1017 C PRO A 72 0.709 6.695 -2.565 1.00 0.00 C ATOM 1018 O PRO A 72 0.436 7.863 -2.841 1.00 0.00 O ATOM 1019 CB PRO A 72 1.536 6.262 -4.894 1.00 0.00 C ATOM 1020 CG PRO A 72 0.409 6.662 -5.782 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.678 5.649 -5.553 1.00 0.00 C ATOM 0 HA PRO A 72 1.435 4.840 -3.208 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.150 7.121 -4.623 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.192 5.544 -5.386 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.062 7.667 -5.543 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.720 6.672 -6.827 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.668 6.093 -5.653 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.622 4.830 -6.270 1.00 0.00 H new ATOM 1029 N ILE A 73 0.885 6.267 -1.319 1.00 0.00 N ATOM 1030 CA ILE A 73 0.766 7.168 -0.179 1.00 0.00 C ATOM 1031 C ILE A 73 2.128 7.716 0.233 1.00 0.00 C ATOM 1032 O ILE A 73 2.884 7.057 0.947 1.00 0.00 O ATOM 1033 CB ILE A 73 0.121 6.465 1.030 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.236 5.875 0.640 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.032 7.437 2.189 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -1.863 5.031 1.727 1.00 0.00 C ATOM 0 H ILE A 73 1.110 5.303 -1.074 1.00 0.00 H new ATOM 0 HA ILE A 73 0.125 7.992 -0.494 1.00 0.00 H new ATOM 0 HB ILE A 73 0.773 5.651 1.348 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -1.916 6.687 0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.115 5.267 -0.256 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.489 6.925 3.036 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.949 7.814 2.480 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.665 8.270 1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.822 4.646 1.381 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.203 4.198 1.967 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.017 5.640 2.618 1.00 0.00 H new ATOM 1048 N TYR A 74 2.434 8.927 -0.220 1.00 0.00 N ATOM 1049 CA TYR A 74 3.706 9.564 0.101 1.00 0.00 C ATOM 1050 C TYR A 74 3.789 9.895 1.588 1.00 0.00 C ATOM 1051 O TYR A 74 4.779 9.583 2.250 1.00 0.00 O ATOM 1052 CB TYR A 74 3.886 10.837 -0.727 1.00 0.00 C ATOM 1053 CG TYR A 74 4.224 10.574 -2.177 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.440 9.726 -2.950 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.327 11.171 -2.773 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.745 9.481 -4.275 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.639 10.934 -4.098 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.845 10.088 -4.845 1.00 0.00 C ATOM 1059 OH TYR A 74 5.154 9.848 -6.164 1.00 0.00 O ATOM 0 H TYR A 74 1.819 9.487 -0.810 1.00 0.00 H new ATOM 0 HA TYR A 74 4.506 8.864 -0.142 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.970 11.425 -0.677 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.677 11.441 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.577 9.250 -2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.952 11.832 -2.191 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.126 8.818 -4.861 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.499 11.408 -4.546 1.00 0.00 H new ATOM 0 HH TYR A 74 5.957 10.353 -6.409 1.00 0.00 H new ATOM 1069 N ARG A 75 2.742 10.528 2.106 1.00 0.00 N ATOM 1070 CA ARG A 75 2.696 10.903 3.514 1.00 0.00 C ATOM 1071 C ARG A 75 1.521 10.228 4.218 1.00 0.00 C ATOM 1072 O ARG A 75 0.502 9.927 3.596 1.00 0.00 O ATOM 1073 CB ARG A 75 2.585 12.422 3.657 1.00 0.00 C ATOM 1074 CG ARG A 75 3.711 13.181 2.974 1.00 0.00 C ATOM 1075 CD ARG A 75 3.403 13.433 1.506 1.00 0.00 C ATOM 1076 NE ARG A 75 2.257 14.322 1.333 1.00 0.00 N ATOM 1077 CZ ARG A 75 1.714 14.599 0.152 1.00 0.00 C ATOM 1078 NH1 ARG A 75 2.210 14.059 -0.952 1.00 0.00 N ATOM 1079 NH2 ARG A 75 0.672 15.417 0.076 1.00 0.00 N ATOM 0 H ARG A 75 1.914 10.792 1.572 1.00 0.00 H new ATOM 0 HA ARG A 75 3.621 10.568 3.983 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.632 12.749 3.240 1.00 0.00 H new ATOM 0 HB3 ARG A 75 2.575 12.679 4.716 1.00 0.00 H new ATOM 0 HG2 ARG A 75 3.870 14.132 3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 75 4.638 12.614 3.060 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.277 13.869 1.022 1.00 0.00 H new ATOM 0 HD3 ARG A 75 3.204 12.484 1.009 1.00 0.00 H new ATOM 0 HE ARG A 75 1.852 14.754 2.164 1.00 0.00 H new ATOM 0 HH11 ARG A 75 3.010 13.429 -0.897 1.00 0.00 H new ATOM 0 HH12 ARG A 75 1.791 14.273 -1.857 1.00 0.00 H new ATOM 0 HH21 ARG A 75 0.288 15.833 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 75 0.255 15.629 -0.831 1.00 0.00 H new