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 -155:sc= -0.104 USER MOD Set 1.2: A 42 CYS SG : rot 35:sc= 0.694 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -3.83! C(o=-10!,f=-9.1!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -5.81! C(o=-9.1!,f=-11!) USER MOD Set 2.1: A 40 GLN : amide:sc= -0.831 K(o=-1.8,f=-5.6!) USER MOD Set 2.2: A 69 GLN : amide:sc= -0.941 K(o=-1.8,f=-3.3!) USER MOD Set 3.1: A 24 CYS SG : rot 154:sc= -0.514 USER MOD Set 3.2: A 26 ASN :FLIP amide:sc= -1.5 F(o=-13!,f=-6.3) USER MOD Set 3.3: A 27 CYS SG : rot -45:sc= -1.51! USER MOD Set 3.4: A 51 CYS SG : rot -122:sc= -1.38 USER MOD Set 3.5: A 54 CYS SG : rot -97:sc= -1.41 USER MOD Single : A 18 GLN : amide:sc= -0.124 K(o=-0.12,f=-2!) USER MOD Single : A 19 HIS : no HD1:sc= 0.716 K(o=0.72,f=-9.5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 HIS : no HD1:sc= -2.19 K(o=-2.2,f=-2.7!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -72:sc= 1.25 USER MOD Single : A 57 CYS SG : rot 180:sc= -0.63 USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.0142 F(o=-0.61,f=-0.014) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.843 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.724 7.853 7.793 1.00 0.00 N ATOM 214 CA GLN A 18 7.624 6.641 8.598 1.00 0.00 C ATOM 215 C GLN A 18 6.173 6.346 8.962 1.00 0.00 C ATOM 216 O GLN A 18 5.621 6.942 9.887 1.00 0.00 O ATOM 217 CB GLN A 18 8.464 6.778 9.869 1.00 0.00 C ATOM 218 CG GLN A 18 8.308 8.124 10.559 1.00 0.00 C ATOM 219 CD GLN A 18 8.590 8.054 12.047 1.00 0.00 C ATOM 220 OE1 GLN A 18 8.444 7.001 12.669 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.997 9.177 12.626 1.00 0.00 N ATOM 0 HA GLN A 18 8.006 5.809 8.006 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.185 5.987 10.566 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.514 6.627 9.619 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.984 8.844 10.099 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.294 8.493 10.402 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.104 10.027 12.072 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.203 9.190 13.625 1.00 0.00 H new ATOM 230 N HIS A 19 5.560 5.423 8.228 1.00 0.00 N ATOM 231 CA HIS A 19 4.171 5.049 8.473 1.00 0.00 C ATOM 232 C HIS A 19 4.084 3.949 9.527 1.00 0.00 C ATOM 233 O HIS A 19 4.525 2.822 9.301 1.00 0.00 O ATOM 234 CB HIS A 19 3.509 4.583 7.176 1.00 0.00 C ATOM 235 CG HIS A 19 3.815 5.459 6.000 1.00 0.00 C ATOM 236 ND1 HIS A 19 3.005 6.505 5.611 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.849 5.440 5.127 1.00 0.00 C ATOM 238 CE1 HIS A 19 3.527 7.091 4.548 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.647 6.464 4.235 1.00 0.00 N ATOM 0 H HIS A 19 6.003 4.920 7.459 1.00 0.00 H new ATOM 0 HA HIS A 19 3.644 5.928 8.845 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.835 3.566 6.956 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.429 4.547 7.321 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.678 4.748 5.131 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.109 7.938 4.024 1.00 0.00 H new ATOM 0 HE2 HIS A 19 5.262 6.702 3.457 1.00 0.00 H new ATOM 247 N VAL A 20 3.511 4.284 10.679 1.00 0.00 N ATOM 248 CA VAL A 20 3.365 3.324 11.767 1.00 0.00 C ATOM 249 C VAL A 20 2.018 2.613 11.696 1.00 0.00 C ATOM 250 O VAL A 20 0.994 3.230 11.407 1.00 0.00 O ATOM 251 CB VAL A 20 3.500 4.009 13.140 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.319 2.997 14.262 1.00 0.00 C ATOM 253 CG2 VAL A 20 4.845 4.710 13.256 1.00 0.00 C ATOM 0 H VAL A 20 3.141 5.212 10.883 1.00 0.00 H new ATOM 0 HA VAL A 20 4.165 2.592 11.653 1.00 0.00 H new ATOM 0 HB VAL A 20 2.715 4.760 13.230 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.418 3.499 15.224 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.330 2.545 14.188 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.080 2.221 14.178 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.923 5.188 14.232 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.647 3.980 13.145 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.931 5.465 12.474 1.00 0.00 H new ATOM 263 N GLY A 21 2.028 1.311 11.963 1.00 0.00 N ATOM 264 CA GLY A 21 0.801 0.537 11.924 1.00 0.00 C ATOM 265 C GLY A 21 0.653 -0.251 10.637 1.00 0.00 C ATOM 266 O GLY A 21 0.089 -1.346 10.632 1.00 0.00 O ATOM 0 H GLY A 21 2.863 0.778 12.206 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.781 -0.149 12.771 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.051 1.207 12.036 1.00 0.00 H new ATOM 270 N PHE A 22 1.159 0.307 9.542 1.00 0.00 N ATOM 271 CA PHE A 22 1.077 -0.350 8.243 1.00 0.00 C ATOM 272 C PHE A 22 2.263 -1.288 8.032 1.00 0.00 C ATOM 273 O PHE A 22 3.410 -0.925 8.291 1.00 0.00 O ATOM 274 CB PHE A 22 1.032 0.692 7.123 1.00 0.00 C ATOM 275 CG PHE A 22 -0.127 1.641 7.234 1.00 0.00 C ATOM 276 CD1 PHE A 22 -1.365 1.307 6.711 1.00 0.00 C ATOM 277 CD2 PHE A 22 0.023 2.868 7.861 1.00 0.00 C ATOM 278 CE1 PHE A 22 -2.434 2.177 6.811 1.00 0.00 C ATOM 279 CE2 PHE A 22 -1.043 3.742 7.964 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.272 3.397 7.438 1.00 0.00 C ATOM 0 H PHE A 22 1.630 1.212 9.528 1.00 0.00 H new ATOM 0 HA PHE A 22 0.161 -0.940 8.219 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.961 1.263 7.131 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.981 0.179 6.162 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.497 0.355 6.219 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.982 3.144 8.273 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.394 1.903 6.400 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.914 4.695 8.456 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.105 4.080 7.517 1.00 0.00 H new ATOM 290 N LYS A 23 1.976 -2.497 7.562 1.00 0.00 N ATOM 291 CA LYS A 23 3.016 -3.489 7.315 1.00 0.00 C ATOM 292 C LYS A 23 2.868 -4.098 5.925 1.00 0.00 C ATOM 293 O LYS A 23 1.839 -4.692 5.602 1.00 0.00 O ATOM 294 CB LYS A 23 2.960 -4.591 8.375 1.00 0.00 C ATOM 295 CG LYS A 23 3.809 -5.804 8.037 1.00 0.00 C ATOM 296 CD LYS A 23 2.992 -6.880 7.341 1.00 0.00 C ATOM 297 CE LYS A 23 3.687 -8.232 7.400 1.00 0.00 C ATOM 298 NZ LYS A 23 2.712 -9.354 7.487 1.00 0.00 N ATOM 0 H LYS A 23 1.031 -2.814 7.344 1.00 0.00 H new ATOM 0 HA LYS A 23 3.982 -2.988 7.371 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.290 -4.182 9.330 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.925 -4.907 8.504 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.637 -5.502 7.395 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.245 -6.210 8.950 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.011 -6.953 7.809 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.829 -6.599 6.301 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.309 -8.359 6.514 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.352 -8.261 8.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.225 -10.258 7.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.135 -9.247 8.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.094 -9.342 6.651 1.00 0.00 H new ATOM 312 N CYS A 24 3.903 -3.948 5.105 1.00 0.00 N ATOM 313 CA CYS A 24 3.889 -4.484 3.749 1.00 0.00 C ATOM 314 C CYS A 24 3.531 -5.967 3.754 1.00 0.00 C ATOM 315 O CYS A 24 4.102 -6.752 4.511 1.00 0.00 O ATOM 316 CB CYS A 24 5.252 -4.279 3.084 1.00 0.00 C ATOM 317 SG CYS A 24 5.292 -4.727 1.318 1.00 0.00 S ATOM 0 H CYS A 24 4.762 -3.459 5.356 1.00 0.00 H new ATOM 0 HA CYS A 24 3.130 -3.947 3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.542 -3.234 3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.997 -4.872 3.615 1.00 0.00 H new ATOM 0 HG CYS A 24 6.225 -4.048 0.719 1.00 0.00 H new ATOM 322 N ASP A 25 2.582 -6.343 2.904 1.00 0.00 N ATOM 323 CA ASP A 25 2.147 -7.732 2.809 1.00 0.00 C ATOM 324 C ASP A 25 3.042 -8.517 1.855 1.00 0.00 C ATOM 325 O ASP A 25 2.972 -9.743 1.790 1.00 0.00 O ATOM 326 CB ASP A 25 0.693 -7.803 2.339 1.00 0.00 C ATOM 327 CG ASP A 25 0.007 -9.084 2.769 1.00 0.00 C ATOM 328 OD1 ASP A 25 0.351 -10.153 2.223 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.874 -9.019 3.652 1.00 0.00 O ATOM 0 H ASP A 25 2.099 -5.706 2.271 1.00 0.00 H new ATOM 0 HA ASP A 25 2.222 -8.179 3.800 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.144 -6.949 2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.661 -7.725 1.252 1.00 0.00 H new ATOM 334 N ASN A 26 3.882 -7.800 1.115 1.00 0.00 N ATOM 335 CA ASN A 26 4.789 -8.430 0.162 1.00 0.00 C ATOM 336 C ASN A 26 6.037 -8.954 0.865 1.00 0.00 C ATOM 337 O ASN A 26 6.243 -10.164 0.969 1.00 0.00 O ATOM 338 CB ASN A 26 5.186 -7.435 -0.930 1.00 0.00 C ATOM 339 CG ASN A 26 6.094 -8.055 -1.974 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.339 -8.320 -1.593 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.683 -8.292 -3.110 1.00 0.00 N flip ATOM 0 H ASN A 26 3.953 -6.783 1.157 1.00 0.00 H new ATOM 0 HA ASN A 26 4.269 -9.272 -0.295 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.287 -7.054 -1.414 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.689 -6.582 -0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.719 -8.072 -3.360 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.307 -8.708 -3.802 1.00 0.00 H new ATOM 348 N CYS A 27 6.868 -8.036 1.348 1.00 0.00 N ATOM 349 CA CYS A 27 8.096 -8.404 2.042 1.00 0.00 C ATOM 350 C CYS A 27 7.858 -8.522 3.544 1.00 0.00 C ATOM 351 O CYS A 27 8.278 -9.490 4.176 1.00 0.00 O ATOM 352 CB CYS A 27 9.191 -7.371 1.767 1.00 0.00 C ATOM 353 SG CYS A 27 8.771 -5.682 2.305 1.00 0.00 S ATOM 0 H CYS A 27 6.713 -7.031 1.271 1.00 0.00 H new ATOM 0 HA CYS A 27 8.419 -9.375 1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.106 -7.684 2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.403 -7.358 0.698 1.00 0.00 H new ATOM 0 HG CYS A 27 7.557 -5.399 1.938 1.00 0.00 H new ATOM 358 N GLY A 28 7.179 -7.528 4.110 1.00 0.00 N ATOM 359 CA GLY A 28 6.896 -7.538 5.533 1.00 0.00 C ATOM 360 C GLY A 28 7.564 -6.392 6.266 1.00 0.00 C ATOM 361 O GLY A 28 7.750 -6.448 7.482 1.00 0.00 O ATOM 0 H GLY A 28 6.820 -6.716 3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.818 -7.484 5.686 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.232 -8.483 5.960 1.00 0.00 H new ATOM 365 N ILE A 29 7.927 -5.350 5.525 1.00 0.00 N ATOM 366 CA ILE A 29 8.579 -4.186 6.112 1.00 0.00 C ATOM 367 C ILE A 29 7.605 -3.384 6.968 1.00 0.00 C ATOM 368 O ILE A 29 6.609 -2.862 6.467 1.00 0.00 O ATOM 369 CB ILE A 29 9.171 -3.266 5.029 1.00 0.00 C ATOM 370 CG1 ILE A 29 9.798 -2.025 5.669 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.097 -2.867 4.028 1.00 0.00 C ATOM 372 CD1 ILE A 29 10.964 -1.465 4.885 1.00 0.00 C ATOM 0 H ILE A 29 7.781 -5.288 4.517 1.00 0.00 H new ATOM 0 HA ILE A 29 9.387 -4.561 6.740 1.00 0.00 H new ATOM 0 HB ILE A 29 9.951 -3.811 4.498 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.035 -1.253 5.770 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.134 -2.275 6.675 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.531 -2.217 3.269 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.693 -3.761 3.552 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.297 -2.337 4.545 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.359 -0.587 5.397 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.745 -2.221 4.806 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.629 -1.183 3.887 1.00 0.00 H new ATOM 384 N GLU A 30 7.900 -3.289 8.261 1.00 0.00 N ATOM 385 CA GLU A 30 7.050 -2.548 9.185 1.00 0.00 C ATOM 386 C GLU A 30 7.864 -2.005 10.356 1.00 0.00 C ATOM 387 O GLU A 30 8.640 -2.720 10.990 1.00 0.00 O ATOM 388 CB GLU A 30 5.923 -3.444 9.705 1.00 0.00 C ATOM 389 CG GLU A 30 5.327 -2.971 11.020 1.00 0.00 C ATOM 390 CD GLU A 30 4.351 -3.969 11.611 1.00 0.00 C ATOM 391 OE1 GLU A 30 4.690 -5.170 11.661 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.250 -3.550 12.023 1.00 0.00 O ATOM 0 H GLU A 30 8.720 -3.716 8.692 1.00 0.00 H new ATOM 0 HA GLU A 30 6.616 -1.706 8.645 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.134 -3.493 8.955 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.305 -4.457 9.832 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.130 -2.788 11.734 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.818 -2.020 10.863 1.00 0.00 H new ATOM 399 N PRO A 31 7.683 -0.709 10.651 1.00 0.00 N ATOM 400 CA PRO A 31 6.762 0.152 9.903 1.00 0.00 C ATOM 401 C PRO A 31 7.257 0.441 8.490 1.00 0.00 C ATOM 402 O PRO A 31 8.445 0.299 8.197 1.00 0.00 O ATOM 403 CB PRO A 31 6.728 1.439 10.731 1.00 0.00 C ATOM 404 CG PRO A 31 8.027 1.455 11.459 1.00 0.00 C ATOM 405 CD PRO A 31 8.365 0.016 11.736 1.00 0.00 C ATOM 0 HA PRO A 31 5.785 -0.313 9.772 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.620 2.317 10.094 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.886 1.442 11.423 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.804 1.930 10.860 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.948 2.023 12.386 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.441 -0.155 11.719 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.008 -0.299 12.716 1.00 0.00 H new ATOM 413 N ILE A 32 6.340 0.847 7.618 1.00 0.00 N ATOM 414 CA ILE A 32 6.685 1.157 6.236 1.00 0.00 C ATOM 415 C ILE A 32 7.244 2.571 6.113 1.00 0.00 C ATOM 416 O ILE A 32 6.678 3.521 6.653 1.00 0.00 O ATOM 417 CB ILE A 32 5.465 1.017 5.306 1.00 0.00 C ATOM 418 CG1 ILE A 32 4.986 -0.436 5.274 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.810 1.498 3.905 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.559 -0.591 4.796 1.00 0.00 C ATOM 0 H ILE A 32 5.353 0.969 7.844 1.00 0.00 H new ATOM 0 HA ILE A 32 7.447 0.439 5.932 1.00 0.00 H new ATOM 0 HB ILE A 32 4.657 1.638 5.693 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.643 -1.013 4.623 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.074 -0.861 6.274 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.938 1.393 3.259 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.109 2.545 3.943 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.630 0.901 3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.287 -1.646 4.799 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.891 -0.042 5.460 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.469 -0.196 3.784 1.00 0.00 H new ATOM 432 N GLN A 33 8.356 2.701 5.397 1.00 0.00 N ATOM 433 CA GLN A 33 8.990 4.000 5.202 1.00 0.00 C ATOM 434 C GLN A 33 8.871 4.451 3.750 1.00 0.00 C ATOM 435 O GLN A 33 9.000 3.648 2.827 1.00 0.00 O ATOM 436 CB GLN A 33 10.463 3.938 5.610 1.00 0.00 C ATOM 437 CG GLN A 33 10.675 3.810 7.110 1.00 0.00 C ATOM 438 CD GLN A 33 12.118 3.524 7.473 1.00 0.00 C ATOM 439 OE1 GLN A 33 13.001 4.354 7.257 1.00 0.00 O ATOM 440 NE2 GLN A 33 12.366 2.344 8.030 1.00 0.00 N ATOM 0 H GLN A 33 8.836 1.924 4.943 1.00 0.00 H new ATOM 0 HA GLN A 33 8.476 4.726 5.832 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.934 3.091 5.112 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.967 4.837 5.256 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.357 4.732 7.598 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.042 3.011 7.496 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.604 1.686 8.191 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.319 2.096 8.297 1.00 0.00 H new ATOM 449 N GLY A 34 8.622 5.743 3.555 1.00 0.00 N ATOM 450 CA GLY A 34 8.489 6.279 2.213 1.00 0.00 C ATOM 451 C GLY A 34 7.042 6.395 1.777 1.00 0.00 C ATOM 452 O GLY A 34 6.258 7.120 2.389 1.00 0.00 O ATOM 0 H GLY A 34 8.510 6.428 4.303 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.959 7.262 2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.026 5.638 1.514 1.00 0.00 H new ATOM 456 N VAL A 35 6.687 5.681 0.713 1.00 0.00 N ATOM 457 CA VAL A 35 5.325 5.707 0.195 1.00 0.00 C ATOM 458 C VAL A 35 4.650 4.350 0.352 1.00 0.00 C ATOM 459 O VAL A 35 5.189 3.325 -0.065 1.00 0.00 O ATOM 460 CB VAL A 35 5.298 6.112 -1.291 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.888 6.001 -1.850 1.00 0.00 C ATOM 462 CG2 VAL A 35 5.840 7.523 -1.469 1.00 0.00 C ATOM 0 H VAL A 35 7.324 5.078 0.193 1.00 0.00 H new ATOM 0 HA VAL A 35 4.780 6.450 0.777 1.00 0.00 H new ATOM 0 HB VAL A 35 5.939 5.428 -1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.889 6.291 -2.901 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.540 4.972 -1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.223 6.660 -1.292 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.814 7.792 -2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.227 8.223 -0.900 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.868 7.566 -1.109 1.00 0.00 H new ATOM 472 N ARG A 36 3.466 4.350 0.957 1.00 0.00 N ATOM 473 CA ARG A 36 2.717 3.117 1.170 1.00 0.00 C ATOM 474 C ARG A 36 1.646 2.940 0.098 1.00 0.00 C ATOM 475 O ARG A 36 0.653 3.666 0.073 1.00 0.00 O ATOM 476 CB ARG A 36 2.071 3.122 2.557 1.00 0.00 C ATOM 477 CG ARG A 36 1.165 1.928 2.811 1.00 0.00 C ATOM 478 CD ARG A 36 0.601 1.947 4.222 1.00 0.00 C ATOM 479 NE ARG A 36 -0.488 2.911 4.363 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.302 4.188 4.681 1.00 0.00 C ATOM 481 NH1 ARG A 36 0.922 4.652 4.889 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.343 5.003 4.790 1.00 0.00 N ATOM 0 H ARG A 36 3.005 5.190 1.308 1.00 0.00 H new ATOM 0 HA ARG A 36 3.414 2.281 1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.855 3.140 3.314 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.493 4.038 2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.347 1.931 2.091 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.724 1.006 2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.240 0.952 4.482 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.396 2.192 4.927 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.443 2.586 4.209 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.725 4.028 4.805 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.061 5.633 5.133 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.286 4.650 4.630 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.200 5.983 5.034 1.00 0.00 H new ATOM 496 N TRP A 37 1.856 1.970 -0.785 1.00 0.00 N ATOM 497 CA TRP A 37 0.908 1.698 -1.859 1.00 0.00 C ATOM 498 C TRP A 37 -0.298 0.923 -1.339 1.00 0.00 C ATOM 499 O TRP A 37 -0.273 -0.306 -1.262 1.00 0.00 O ATOM 500 CB TRP A 37 1.589 0.911 -2.980 1.00 0.00 C ATOM 501 CG TRP A 37 2.578 1.724 -3.760 1.00 0.00 C ATOM 502 CD1 TRP A 37 3.902 1.899 -3.475 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.320 2.474 -4.952 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.483 2.712 -4.418 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.533 3.077 -5.336 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.182 2.692 -5.734 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.639 3.885 -6.465 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.288 3.494 -6.855 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.509 4.082 -7.212 1.00 0.00 C ATOM 0 H TRP A 37 2.673 1.360 -0.778 1.00 0.00 H new ATOM 0 HA TRP A 37 0.560 2.653 -2.253 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.097 0.047 -2.551 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.828 0.528 -3.660 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.417 1.462 -2.632 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.462 2.997 -4.433 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.237 2.242 -5.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.579 4.340 -6.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.415 3.670 -7.466 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.559 4.703 -8.094 1.00 0.00 H new ATOM 520 N HIS A 38 -1.353 1.649 -0.981 1.00 0.00 N ATOM 521 CA HIS A 38 -2.569 1.029 -0.468 1.00 0.00 C ATOM 522 C HIS A 38 -3.502 0.637 -1.610 1.00 0.00 C ATOM 523 O HIS A 38 -3.894 1.476 -2.421 1.00 0.00 O ATOM 524 CB HIS A 38 -3.287 1.981 0.489 1.00 0.00 C ATOM 525 CG HIS A 38 -4.771 1.784 0.527 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.385 0.840 1.324 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.766 2.418 -0.137 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.693 0.901 1.146 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.950 1.851 0.265 1.00 0.00 N ATOM 0 H HIS A 38 -1.390 2.667 -1.037 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.287 0.126 0.073 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.885 1.846 1.493 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.072 3.009 0.195 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.650 3.221 -0.850 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.427 0.280 1.637 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.878 2.120 -0.063 1.00 0.00 H new ATOM 537 N CYS A 39 -3.854 -0.644 -1.667 1.00 0.00 N ATOM 538 CA CYS A 39 -4.739 -1.148 -2.709 1.00 0.00 C ATOM 539 C CYS A 39 -6.052 -0.370 -2.731 1.00 0.00 C ATOM 540 O CYS A 39 -6.549 0.055 -1.689 1.00 0.00 O ATOM 541 CB CYS A 39 -5.019 -2.637 -2.493 1.00 0.00 C ATOM 542 SG CYS A 39 -5.925 -3.429 -3.861 1.00 0.00 S ATOM 0 H CYS A 39 -3.539 -1.351 -1.003 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.242 -1.014 -3.670 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.072 -3.157 -2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.592 -2.759 -1.574 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.561 -4.471 -3.414 1.00 0.00 H new ATOM 547 N GLN A 40 -6.607 -0.190 -3.925 1.00 0.00 N ATOM 548 CA GLN A 40 -7.861 0.537 -4.082 1.00 0.00 C ATOM 549 C GLN A 40 -9.030 -0.427 -4.255 1.00 0.00 C ATOM 550 O GLN A 40 -10.126 -0.186 -3.749 1.00 0.00 O ATOM 551 CB GLN A 40 -7.781 1.481 -5.283 1.00 0.00 C ATOM 552 CG GLN A 40 -6.472 2.250 -5.366 1.00 0.00 C ATOM 553 CD GLN A 40 -6.523 3.381 -6.375 1.00 0.00 C ATOM 554 OE1 GLN A 40 -6.634 3.149 -7.579 1.00 0.00 O ATOM 555 NE2 GLN A 40 -6.441 4.613 -5.887 1.00 0.00 N ATOM 0 H GLN A 40 -6.208 -0.537 -4.797 1.00 0.00 H new ATOM 0 HA GLN A 40 -8.028 1.124 -3.179 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.912 0.903 -6.198 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.607 2.190 -5.233 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.230 2.655 -4.383 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.668 1.564 -5.635 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -6.350 4.758 -4.882 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.469 5.414 -6.518 1.00 0.00 H new ATOM 564 N ASP A 41 -8.790 -1.518 -4.973 1.00 0.00 N ATOM 565 CA ASP A 41 -9.823 -2.519 -5.213 1.00 0.00 C ATOM 566 C ASP A 41 -10.269 -3.163 -3.904 1.00 0.00 C ATOM 567 O ASP A 41 -11.457 -3.174 -3.579 1.00 0.00 O ATOM 568 CB ASP A 41 -9.310 -3.592 -6.174 1.00 0.00 C ATOM 569 CG ASP A 41 -9.569 -3.241 -7.626 1.00 0.00 C ATOM 570 OD1 ASP A 41 -8.884 -2.336 -8.148 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.456 -3.869 -8.240 1.00 0.00 O ATOM 0 H ASP A 41 -7.889 -1.732 -5.399 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.681 -2.020 -5.663 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.239 -3.730 -6.022 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.790 -4.543 -5.942 1.00 0.00 H new ATOM 576 N CYS A 42 -9.310 -3.699 -3.156 1.00 0.00 N ATOM 577 CA CYS A 42 -9.604 -4.346 -1.884 1.00 0.00 C ATOM 578 C CYS A 42 -10.539 -3.486 -1.039 1.00 0.00 C ATOM 579 O CYS A 42 -10.559 -2.260 -1.144 1.00 0.00 O ATOM 580 CB CYS A 42 -8.309 -4.617 -1.115 1.00 0.00 C ATOM 581 SG CYS A 42 -7.361 -6.044 -1.735 1.00 0.00 S ATOM 0 H CYS A 42 -8.322 -3.698 -3.410 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.100 -5.294 -2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.679 -3.729 -1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.550 -4.783 -0.065 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.487 -6.121 -3.027 1.00 0.00 H new ATOM 586 N PRO A 43 -11.333 -4.143 -0.180 1.00 0.00 N ATOM 587 CA PRO A 43 -12.285 -3.459 0.700 1.00 0.00 C ATOM 588 C PRO A 43 -11.589 -2.664 1.800 1.00 0.00 C ATOM 589 O PRO A 43 -10.388 -2.800 2.032 1.00 0.00 O ATOM 590 CB PRO A 43 -13.098 -4.607 1.304 1.00 0.00 C ATOM 591 CG PRO A 43 -12.192 -5.788 1.238 1.00 0.00 C ATOM 592 CD PRO A 43 -11.362 -5.605 -0.002 1.00 0.00 C ATOM 0 HA PRO A 43 -12.888 -2.730 0.159 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.389 -4.388 2.331 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.016 -4.780 0.743 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.561 -5.846 2.125 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.763 -6.715 1.192 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.360 -6.015 0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.808 -6.106 -0.861 1.00 0.00 H new ATOM 600 N PRO A 44 -12.359 -1.812 2.493 1.00 0.00 N ATOM 601 CA PRO A 44 -11.838 -0.979 3.580 1.00 0.00 C ATOM 602 C PRO A 44 -11.465 -1.798 4.811 1.00 0.00 C ATOM 603 O PRO A 44 -10.859 -1.283 5.750 1.00 0.00 O ATOM 604 CB PRO A 44 -13.003 -0.038 3.897 1.00 0.00 C ATOM 605 CG PRO A 44 -14.218 -0.781 3.460 1.00 0.00 C ATOM 606 CD PRO A 44 -13.799 -1.598 2.270 1.00 0.00 C ATOM 0 HA PRO A 44 -10.922 -0.463 3.294 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.044 0.198 4.960 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.904 0.908 3.365 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.593 -1.420 4.259 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.022 -0.094 3.198 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.342 -2.542 2.219 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.987 -1.071 1.335 1.00 0.00 H new ATOM 614 N GLU A 45 -11.831 -3.076 4.799 1.00 0.00 N ATOM 615 CA GLU A 45 -11.535 -3.966 5.916 1.00 0.00 C ATOM 616 C GLU A 45 -10.329 -4.848 5.603 1.00 0.00 C ATOM 617 O GLU A 45 -9.525 -5.152 6.484 1.00 0.00 O ATOM 618 CB GLU A 45 -12.749 -4.839 6.238 1.00 0.00 C ATOM 619 CG GLU A 45 -13.987 -4.043 6.618 1.00 0.00 C ATOM 620 CD GLU A 45 -15.015 -4.881 7.353 1.00 0.00 C ATOM 621 OE1 GLU A 45 -14.801 -5.168 8.549 1.00 0.00 O ATOM 622 OE2 GLU A 45 -16.035 -5.249 6.732 1.00 0.00 O ATOM 0 H GLU A 45 -12.333 -3.518 4.029 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.299 -3.351 6.785 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.979 -5.461 5.373 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.495 -5.513 7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.695 -3.201 7.245 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.439 -3.628 5.717 1.00 0.00 H new ATOM 629 N MET A 46 -10.212 -5.255 4.344 1.00 0.00 N ATOM 630 CA MET A 46 -9.105 -6.102 3.915 1.00 0.00 C ATOM 631 C MET A 46 -8.094 -5.303 3.098 1.00 0.00 C ATOM 632 O MET A 46 -7.427 -5.845 2.217 1.00 0.00 O ATOM 633 CB MET A 46 -9.626 -7.281 3.091 1.00 0.00 C ATOM 634 CG MET A 46 -8.614 -8.404 2.929 1.00 0.00 C ATOM 635 SD MET A 46 -8.623 -9.553 4.318 1.00 0.00 S ATOM 636 CE MET A 46 -7.616 -10.882 3.665 1.00 0.00 C ATOM 0 H MET A 46 -10.870 -5.012 3.603 1.00 0.00 H new ATOM 0 HA MET A 46 -8.606 -6.483 4.806 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.523 -7.677 3.566 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.920 -6.923 2.104 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.827 -8.950 2.010 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.617 -7.977 2.822 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.528 -11.672 4.411 1.00 0.00 H new ATOM 0 HE2 MET A 46 -8.082 -11.283 2.765 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.624 -10.501 3.421 1.00 0.00 H new ATOM 646 N SER A 47 -7.987 -4.012 3.397 1.00 0.00 N ATOM 647 CA SER A 47 -7.061 -3.138 2.687 1.00 0.00 C ATOM 648 C SER A 47 -5.630 -3.655 2.801 1.00 0.00 C ATOM 649 O SER A 47 -5.211 -4.130 3.858 1.00 0.00 O ATOM 650 CB SER A 47 -7.146 -1.714 3.239 1.00 0.00 C ATOM 651 OG SER A 47 -6.926 -1.695 4.639 1.00 0.00 O ATOM 0 H SER A 47 -8.530 -3.549 4.126 1.00 0.00 H new ATOM 0 HA SER A 47 -7.343 -3.130 1.634 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.408 -1.084 2.743 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.126 -1.292 3.016 1.00 0.00 H new ATOM 0 HG SER A 47 -6.984 -0.773 4.967 1.00 0.00 H new ATOM 657 N LEU A 48 -4.884 -3.560 1.706 1.00 0.00 N ATOM 658 CA LEU A 48 -3.499 -4.018 1.681 1.00 0.00 C ATOM 659 C LEU A 48 -2.537 -2.838 1.586 1.00 0.00 C ATOM 660 O LEU A 48 -2.940 -1.720 1.266 1.00 0.00 O ATOM 661 CB LEU A 48 -3.277 -4.968 0.503 1.00 0.00 C ATOM 662 CG LEU A 48 -3.742 -6.410 0.707 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.330 -7.276 -0.473 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.182 -6.973 2.005 1.00 0.00 C ATOM 0 H LEU A 48 -5.215 -3.170 0.824 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.301 -4.550 2.611 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.791 -4.561 -0.368 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.213 -4.980 0.268 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.830 -6.414 0.772 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.670 -8.299 -0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.780 -6.885 -1.386 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.244 -7.265 -0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.524 -8.000 2.133 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.093 -6.955 1.970 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.528 -6.368 2.843 1.00 0.00 H new ATOM 676 N ASP A 49 -1.264 -3.096 1.864 1.00 0.00 N ATOM 677 CA ASP A 49 -0.243 -2.056 1.807 1.00 0.00 C ATOM 678 C ASP A 49 1.068 -2.611 1.261 1.00 0.00 C ATOM 679 O ASP A 49 1.540 -3.661 1.698 1.00 0.00 O ATOM 680 CB ASP A 49 -0.018 -1.455 3.196 1.00 0.00 C ATOM 681 CG ASP A 49 -1.312 -1.276 3.966 1.00 0.00 C ATOM 682 OD1 ASP A 49 -2.033 -0.294 3.692 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.603 -2.117 4.843 1.00 0.00 O ATOM 0 H ASP A 49 -0.914 -4.016 2.131 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.594 -1.274 1.134 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.653 -2.100 3.763 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.478 -0.490 3.095 1.00 0.00 H new ATOM 688 N PHE A 50 1.652 -1.900 0.302 1.00 0.00 N ATOM 689 CA PHE A 50 2.909 -2.323 -0.305 1.00 0.00 C ATOM 690 C PHE A 50 3.914 -1.175 -0.331 1.00 0.00 C ATOM 691 O PHE A 50 3.622 -0.090 -0.834 1.00 0.00 O ATOM 692 CB PHE A 50 2.665 -2.834 -1.727 1.00 0.00 C ATOM 693 CG PHE A 50 1.651 -3.939 -1.801 1.00 0.00 C ATOM 694 CD1 PHE A 50 2.011 -5.248 -1.526 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.336 -3.668 -2.146 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.079 -6.266 -1.594 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.600 -4.682 -2.216 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.228 -5.983 -1.938 1.00 0.00 C ATOM 0 H PHE A 50 1.275 -1.029 -0.071 1.00 0.00 H new ATOM 0 HA PHE A 50 3.322 -3.131 0.299 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.332 -2.004 -2.351 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.608 -3.188 -2.144 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.031 -5.476 -1.255 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.040 -2.652 -2.363 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.373 -7.283 -1.378 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.621 -4.458 -2.488 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.958 -6.777 -1.990 1.00 0.00 H new ATOM 708 N CYS A 51 5.099 -1.423 0.217 1.00 0.00 N ATOM 709 CA CYS A 51 6.149 -0.412 0.259 1.00 0.00 C ATOM 710 C CYS A 51 6.662 -0.102 -1.144 1.00 0.00 C ATOM 711 O CYS A 51 6.682 -0.971 -2.016 1.00 0.00 O ATOM 712 CB CYS A 51 7.304 -0.883 1.144 1.00 0.00 C ATOM 713 SG CYS A 51 8.188 -2.340 0.500 1.00 0.00 S ATOM 0 H CYS A 51 5.356 -2.316 0.638 1.00 0.00 H new ATOM 0 HA CYS A 51 5.725 0.499 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.014 -0.064 1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.916 -1.116 2.136 1.00 0.00 H new ATOM 0 HG CYS A 51 8.147 -3.296 1.380 1.00 0.00 H new ATOM 718 N ASP A 52 7.077 1.143 -1.354 1.00 0.00 N ATOM 719 CA ASP A 52 7.593 1.568 -2.651 1.00 0.00 C ATOM 720 C ASP A 52 8.420 0.461 -3.297 1.00 0.00 C ATOM 721 O ASP A 52 8.381 0.272 -4.512 1.00 0.00 O ATOM 722 CB ASP A 52 8.440 2.832 -2.497 1.00 0.00 C ATOM 723 CG ASP A 52 9.513 2.943 -3.562 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.221 2.622 -4.733 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.645 3.349 -3.225 1.00 0.00 O ATOM 0 H ASP A 52 7.066 1.875 -0.644 1.00 0.00 H new ATOM 0 HA ASP A 52 6.744 1.786 -3.299 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.793 3.708 -2.545 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.908 2.835 -1.512 1.00 0.00 H new ATOM 730 N SER A 53 9.169 -0.267 -2.475 1.00 0.00 N ATOM 731 CA SER A 53 10.010 -1.352 -2.966 1.00 0.00 C ATOM 732 C SER A 53 9.163 -2.453 -3.596 1.00 0.00 C ATOM 733 O SER A 53 9.498 -2.981 -4.657 1.00 0.00 O ATOM 734 CB SER A 53 10.852 -1.930 -1.827 1.00 0.00 C ATOM 735 OG SER A 53 12.095 -1.259 -1.721 1.00 0.00 O ATOM 0 H SER A 53 9.210 -0.125 -1.466 1.00 0.00 H new ATOM 0 HA SER A 53 10.674 -0.946 -3.729 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.307 -1.843 -0.887 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.022 -2.993 -1.999 1.00 0.00 H new ATOM 0 HG SER A 53 12.614 -1.646 -0.985 1.00 0.00 H new ATOM 741 N CYS A 54 8.062 -2.795 -2.936 1.00 0.00 N ATOM 742 CA CYS A 54 7.165 -3.833 -3.428 1.00 0.00 C ATOM 743 C CYS A 54 6.006 -3.224 -4.213 1.00 0.00 C ATOM 744 O CYS A 54 4.967 -3.857 -4.397 1.00 0.00 O ATOM 745 CB CYS A 54 6.624 -4.665 -2.263 1.00 0.00 C ATOM 746 SG CYS A 54 7.913 -5.507 -1.290 1.00 0.00 S ATOM 0 H CYS A 54 7.769 -2.367 -2.057 1.00 0.00 H new ATOM 0 HA CYS A 54 7.733 -4.481 -4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.051 -4.015 -1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.933 -5.412 -2.654 1.00 0.00 H new ATOM 0 HG CYS A 54 8.030 -6.736 -1.697 1.00 0.00 H new ATOM 751 N SER A 55 6.194 -1.991 -4.673 1.00 0.00 N ATOM 752 CA SER A 55 5.165 -1.294 -5.435 1.00 0.00 C ATOM 753 C SER A 55 4.998 -1.916 -6.819 1.00 0.00 C ATOM 754 O SER A 55 3.886 -2.012 -7.338 1.00 0.00 O ATOM 755 CB SER A 55 5.515 0.189 -5.569 1.00 0.00 C ATOM 756 OG SER A 55 6.617 0.376 -6.441 1.00 0.00 O ATOM 0 H SER A 55 7.050 -1.454 -4.531 1.00 0.00 H new ATOM 0 HA SER A 55 4.222 -1.390 -4.896 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.652 0.737 -5.946 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.750 0.601 -4.587 1.00 0.00 H new ATOM 0 HG SER A 55 7.437 0.065 -6.003 1.00 0.00 H new ATOM 762 N ASP A 56 6.111 -2.337 -7.409 1.00 0.00 N ATOM 763 CA ASP A 56 6.090 -2.951 -8.731 1.00 0.00 C ATOM 764 C ASP A 56 5.927 -4.464 -8.626 1.00 0.00 C ATOM 765 O ASP A 56 6.131 -5.190 -9.600 1.00 0.00 O ATOM 766 CB ASP A 56 7.374 -2.616 -9.493 1.00 0.00 C ATOM 767 CG ASP A 56 7.343 -1.225 -10.094 1.00 0.00 C ATOM 768 OD1 ASP A 56 6.857 -1.082 -11.236 1.00 0.00 O ATOM 769 OD2 ASP A 56 7.807 -0.278 -9.424 1.00 0.00 O ATOM 0 H ASP A 56 7.039 -2.264 -6.993 1.00 0.00 H new ATOM 0 HA ASP A 56 5.237 -2.549 -9.277 1.00 0.00 H new ATOM 0 HB2 ASP A 56 8.226 -2.698 -8.818 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.524 -3.348 -10.286 1.00 0.00 H new ATOM 774 N CYS A 57 5.561 -4.933 -7.438 1.00 0.00 N ATOM 775 CA CYS A 57 5.372 -6.360 -7.204 1.00 0.00 C ATOM 776 C CYS A 57 3.917 -6.759 -7.422 1.00 0.00 C ATOM 777 O CYS A 57 3.010 -5.934 -7.301 1.00 0.00 O ATOM 778 CB CYS A 57 5.807 -6.728 -5.785 1.00 0.00 C ATOM 779 SG CYS A 57 7.600 -6.773 -5.551 1.00 0.00 S ATOM 0 H CYS A 57 5.389 -4.346 -6.622 1.00 0.00 H new ATOM 0 HA CYS A 57 5.990 -6.904 -7.918 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.378 -6.009 -5.087 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.394 -7.704 -5.531 1.00 0.00 H new ATOM 0 HG CYS A 57 7.869 -7.091 -4.320 1.00 0.00 H new ATOM 785 N LEU A 58 3.699 -8.029 -7.747 1.00 0.00 N ATOM 786 CA LEU A 58 2.353 -8.538 -7.984 1.00 0.00 C ATOM 787 C LEU A 58 1.985 -9.604 -6.957 1.00 0.00 C ATOM 788 O LEU A 58 2.604 -10.667 -6.900 1.00 0.00 O ATOM 789 CB LEU A 58 2.246 -9.116 -9.396 1.00 0.00 C ATOM 790 CG LEU A 58 0.870 -9.026 -10.056 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.527 -7.579 -10.378 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.825 -9.879 -11.316 1.00 0.00 C ATOM 0 H LEU A 58 4.437 -8.725 -7.852 1.00 0.00 H new ATOM 0 HA LEU A 58 1.655 -7.707 -7.884 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.966 -8.602 -10.033 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.542 -10.164 -9.361 1.00 0.00 H new ATOM 0 HG LEU A 58 0.127 -9.408 -9.356 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.456 -7.534 -10.847 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.517 -6.994 -9.458 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.274 -7.171 -11.059 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.162 -9.803 -11.772 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.579 -9.527 -12.021 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.026 -10.919 -11.059 1.00 0.00 H new ATOM 804 N HIS A 59 0.972 -9.314 -6.146 1.00 0.00 N ATOM 805 CA HIS A 59 0.519 -10.249 -5.123 1.00 0.00 C ATOM 806 C HIS A 59 -0.976 -10.522 -5.259 1.00 0.00 C ATOM 807 O HIS A 59 -1.777 -9.595 -5.376 1.00 0.00 O ATOM 808 CB HIS A 59 0.824 -9.699 -3.729 1.00 0.00 C ATOM 809 CG HIS A 59 0.909 -10.757 -2.673 1.00 0.00 C ATOM 810 ND1 HIS A 59 0.038 -11.108 -1.698 1.00 0.00 N flip ATOM 811 CD2 HIS A 59 1.993 -11.598 -2.536 1.00 0.00 C flip ATOM 812 CE1 HIS A 59 0.605 -12.144 -0.998 1.00 0.00 C flip ATOM 813 NE2 HIS A 59 1.784 -12.421 -1.524 1.00 0.00 N flip ATOM 0 H HIS A 59 0.450 -8.439 -6.178 1.00 0.00 H new ATOM 0 HA HIS A 59 1.055 -11.188 -5.261 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.767 -9.153 -3.761 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.050 -8.983 -3.453 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.875 -11.586 -3.159 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.159 -12.650 -0.154 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.425 -13.147 -1.203 1.00 0.00 H new ATOM 821 N GLU A 60 -1.343 -11.799 -5.243 1.00 0.00 N ATOM 822 CA GLU A 60 -2.742 -12.193 -5.366 1.00 0.00 C ATOM 823 C GLU A 60 -3.165 -13.073 -4.193 1.00 0.00 C ATOM 824 O GLU A 60 -2.610 -14.151 -3.979 1.00 0.00 O ATOM 825 CB GLU A 60 -2.971 -12.935 -6.684 1.00 0.00 C ATOM 826 CG GLU A 60 -2.959 -12.029 -7.904 1.00 0.00 C ATOM 827 CD GLU A 60 -3.850 -12.540 -9.019 1.00 0.00 C ATOM 828 OE1 GLU A 60 -4.907 -13.131 -8.712 1.00 0.00 O ATOM 829 OE2 GLU A 60 -3.491 -12.348 -10.200 1.00 0.00 O ATOM 0 H GLU A 60 -0.692 -12.578 -5.146 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.350 -11.289 -5.356 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.200 -13.697 -6.801 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.928 -13.454 -6.637 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.284 -11.030 -7.613 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.938 -11.937 -8.273 1.00 0.00 H new ATOM 836 N THR A 61 -4.152 -12.604 -3.435 1.00 0.00 N ATOM 837 CA THR A 61 -4.649 -13.346 -2.284 1.00 0.00 C ATOM 838 C THR A 61 -6.133 -13.662 -2.432 1.00 0.00 C ATOM 839 O THR A 61 -6.734 -13.390 -3.471 1.00 0.00 O ATOM 840 CB THR A 61 -4.430 -12.564 -0.975 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.173 -11.341 -1.005 1.00 0.00 O ATOM 842 CG2 THR A 61 -2.954 -12.262 -0.765 1.00 0.00 C ATOM 0 H THR A 61 -4.622 -11.714 -3.598 1.00 0.00 H new ATOM 0 HA THR A 61 -4.085 -14.278 -2.241 1.00 0.00 H new ATOM 0 HB THR A 61 -4.779 -13.180 -0.147 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.030 -10.851 -0.169 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.825 -11.709 0.166 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.395 -13.196 -0.713 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.583 -11.664 -1.597 1.00 0.00 H new ATOM 850 N ASP A 62 -6.718 -14.237 -1.387 1.00 0.00 N ATOM 851 CA ASP A 62 -8.133 -14.588 -1.400 1.00 0.00 C ATOM 852 C ASP A 62 -8.965 -13.469 -2.020 1.00 0.00 C ATOM 853 O ASP A 62 -9.798 -13.713 -2.893 1.00 0.00 O ATOM 854 CB ASP A 62 -8.622 -14.877 0.020 1.00 0.00 C ATOM 855 CG ASP A 62 -7.811 -15.962 0.702 1.00 0.00 C ATOM 856 OD1 ASP A 62 -7.898 -17.130 0.267 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.089 -15.643 1.669 1.00 0.00 O ATOM 0 H ASP A 62 -6.234 -14.470 -0.520 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.254 -15.485 -2.007 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.571 -13.963 0.612 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.669 -15.177 -0.013 1.00 0.00 H new ATOM 862 N ILE A 63 -8.734 -12.244 -1.561 1.00 0.00 N ATOM 863 CA ILE A 63 -9.462 -11.088 -2.071 1.00 0.00 C ATOM 864 C ILE A 63 -8.616 -10.301 -3.066 1.00 0.00 C ATOM 865 O ILE A 63 -9.020 -10.087 -4.209 1.00 0.00 O ATOM 866 CB ILE A 63 -9.899 -10.151 -0.930 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.655 -10.936 0.143 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.761 -9.021 -1.474 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.123 -10.081 1.300 1.00 0.00 C ATOM 0 H ILE A 63 -8.049 -12.026 -0.837 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.349 -11.470 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 63 -9.009 -9.716 -0.475 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.519 -11.420 -0.313 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.010 -11.728 0.524 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -11.062 -8.367 -0.656 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.191 -8.448 -2.205 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.648 -9.437 -1.951 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.651 -10.704 2.022 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.262 -9.617 1.782 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.794 -9.305 0.931 1.00 0.00 H new ATOM 881 N HIS A 64 -7.438 -9.872 -2.623 1.00 0.00 N ATOM 882 CA HIS A 64 -6.533 -9.109 -3.475 1.00 0.00 C ATOM 883 C HIS A 64 -6.233 -9.867 -4.765 1.00 0.00 C ATOM 884 O HIS A 64 -6.291 -11.096 -4.803 1.00 0.00 O ATOM 885 CB HIS A 64 -5.231 -8.808 -2.732 1.00 0.00 C ATOM 886 CG HIS A 64 -4.315 -7.887 -3.477 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.987 -7.970 -3.728 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.742 -6.714 -4.064 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.640 -6.858 -4.455 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.717 -6.117 -4.645 1.00 0.00 N flip ATOM 0 H HIS A 64 -7.088 -10.040 -1.680 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.021 -8.169 -3.732 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.468 -8.366 -1.764 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.710 -9.745 -2.535 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.361 -8.719 -3.432 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.756 -6.342 -4.051 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.648 -6.627 -4.813 1.00 0.00 H new ATOM 898 N LYS A 65 -5.912 -9.126 -5.820 1.00 0.00 N ATOM 899 CA LYS A 65 -5.602 -9.727 -7.112 1.00 0.00 C ATOM 900 C LYS A 65 -4.623 -8.859 -7.896 1.00 0.00 C ATOM 901 O LYS A 65 -4.181 -7.817 -7.413 1.00 0.00 O ATOM 902 CB LYS A 65 -6.884 -9.929 -7.924 1.00 0.00 C ATOM 903 CG LYS A 65 -7.889 -10.852 -7.256 1.00 0.00 C ATOM 904 CD LYS A 65 -7.376 -12.280 -7.189 1.00 0.00 C ATOM 905 CE LYS A 65 -8.241 -13.142 -6.282 1.00 0.00 C ATOM 906 NZ LYS A 65 -8.096 -14.592 -6.590 1.00 0.00 N ATOM 0 H LYS A 65 -5.860 -8.107 -5.806 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.136 -10.696 -6.931 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.352 -8.960 -8.095 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.625 -10.335 -8.902 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.101 -10.493 -6.249 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.829 -10.828 -7.807 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.358 -12.709 -8.191 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.349 -12.282 -6.823 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.968 -12.963 -5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.285 -12.850 -6.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.701 -15.145 -5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.381 -14.768 -7.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.104 -14.877 -6.460 1.00 0.00 H new ATOM 920 N GLU A 66 -4.291 -9.294 -9.107 1.00 0.00 N ATOM 921 CA GLU A 66 -3.365 -8.555 -9.956 1.00 0.00 C ATOM 922 C GLU A 66 -4.062 -7.371 -10.620 1.00 0.00 C ATOM 923 O GLU A 66 -3.480 -6.296 -10.764 1.00 0.00 O ATOM 924 CB GLU A 66 -2.772 -9.476 -11.024 1.00 0.00 C ATOM 925 CG GLU A 66 -3.808 -10.057 -11.971 1.00 0.00 C ATOM 926 CD GLU A 66 -3.189 -10.903 -13.066 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.997 -12.117 -12.842 1.00 0.00 O ATOM 928 OE2 GLU A 66 -2.897 -10.352 -14.148 1.00 0.00 O ATOM 0 H GLU A 66 -4.649 -10.154 -9.522 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.560 -8.174 -9.327 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -2.035 -8.920 -11.603 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.242 -10.293 -10.534 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.514 -10.664 -11.403 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.378 -9.245 -12.423 1.00 0.00 H new ATOM 935 N ASP A 67 -5.311 -7.578 -11.023 1.00 0.00 N ATOM 936 CA ASP A 67 -6.089 -6.528 -11.671 1.00 0.00 C ATOM 937 C ASP A 67 -6.282 -5.339 -10.736 1.00 0.00 C ATOM 938 O ASP A 67 -6.321 -4.189 -11.176 1.00 0.00 O ATOM 939 CB ASP A 67 -7.448 -7.071 -12.114 1.00 0.00 C ATOM 940 CG ASP A 67 -8.335 -7.439 -10.940 1.00 0.00 C ATOM 941 OD1 ASP A 67 -8.099 -8.502 -10.329 1.00 0.00 O ATOM 942 OD2 ASP A 67 -9.264 -6.663 -10.633 1.00 0.00 O ATOM 0 H ASP A 67 -5.806 -8.463 -10.913 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.538 -6.190 -12.549 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.952 -6.324 -12.727 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.298 -7.949 -12.742 1.00 0.00 H new ATOM 947 N HIS A 68 -6.405 -5.623 -9.443 1.00 0.00 N ATOM 948 CA HIS A 68 -6.595 -4.576 -8.445 1.00 0.00 C ATOM 949 C HIS A 68 -5.632 -3.417 -8.683 1.00 0.00 C ATOM 950 O HIS A 68 -4.654 -3.552 -9.418 1.00 0.00 O ATOM 951 CB HIS A 68 -6.394 -5.140 -7.038 1.00 0.00 C ATOM 952 CG HIS A 68 -7.541 -5.974 -6.557 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.957 -5.995 -5.243 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.364 -6.817 -7.224 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.984 -6.816 -5.121 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.251 -7.328 -6.309 1.00 0.00 N ATOM 0 H HIS A 68 -6.377 -6.569 -9.062 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.615 -4.203 -8.536 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.486 -5.743 -7.024 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.239 -4.314 -6.343 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.329 -7.045 -8.279 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.515 -7.032 -4.206 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.995 -7.995 -6.513 1.00 0.00 H new ATOM 964 N GLN A 69 -5.918 -2.279 -8.058 1.00 0.00 N ATOM 965 CA GLN A 69 -5.077 -1.096 -8.204 1.00 0.00 C ATOM 966 C GLN A 69 -4.406 -0.738 -6.882 1.00 0.00 C ATOM 967 O GLN A 69 -4.790 -1.239 -5.824 1.00 0.00 O ATOM 968 CB GLN A 69 -5.908 0.087 -8.705 1.00 0.00 C ATOM 969 CG GLN A 69 -5.959 0.196 -10.220 1.00 0.00 C ATOM 970 CD GLN A 69 -6.123 1.626 -10.697 1.00 0.00 C ATOM 971 OE1 GLN A 69 -5.915 2.573 -9.938 1.00 0.00 O ATOM 972 NE2 GLN A 69 -6.497 1.790 -11.960 1.00 0.00 N ATOM 0 H GLN A 69 -6.724 -2.151 -7.447 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.300 -1.321 -8.935 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.924 -0.005 -8.321 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.495 1.009 -8.296 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -5.044 -0.221 -10.641 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.786 -0.406 -10.596 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -6.659 0.977 -12.554 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -6.623 2.729 -12.337 1.00 0.00 H new ATOM 981 N LEU A 70 -3.403 0.130 -6.950 1.00 0.00 N ATOM 982 CA LEU A 70 -2.678 0.555 -5.758 1.00 0.00 C ATOM 983 C LEU A 70 -2.632 2.076 -5.661 1.00 0.00 C ATOM 984 O LEU A 70 -2.584 2.770 -6.676 1.00 0.00 O ATOM 985 CB LEU A 70 -1.256 -0.009 -5.774 1.00 0.00 C ATOM 986 CG LEU A 70 -1.138 -1.529 -5.896 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.321 -1.944 -6.004 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.803 -2.213 -4.711 1.00 0.00 C ATOM 0 H LEU A 70 -3.073 0.553 -7.818 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.206 0.170 -4.886 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.716 0.445 -6.605 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.753 0.302 -4.858 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.652 -1.842 -6.805 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.385 -3.029 -6.090 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.766 -1.483 -6.886 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.859 -1.618 -5.114 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.709 -3.294 -4.815 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.319 -1.894 -3.788 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.858 -1.942 -4.680 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.645 2.587 -4.434 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.604 4.027 -4.207 1.00 0.00 C ATOM 1002 C GLU A 71 -1.325 4.426 -3.477 1.00 0.00 C ATOM 1003 O GLU A 71 -1.092 4.049 -2.328 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.825 4.473 -3.400 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.867 5.969 -3.135 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.282 6.503 -3.023 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.997 6.506 -4.047 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.674 6.916 -1.912 1.00 0.00 O ATOM 0 H GLU A 71 -2.684 2.026 -3.583 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.618 4.523 -5.178 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.729 4.182 -3.934 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.833 3.944 -2.447 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.327 6.186 -2.213 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.348 6.491 -3.939 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.474 5.207 -4.159 1.00 0.00 N ATOM 1016 CA PRO A 72 0.796 5.674 -3.596 1.00 0.00 C ATOM 1017 C PRO A 72 0.595 6.697 -2.483 1.00 0.00 C ATOM 1018 O PRO A 72 0.308 7.866 -2.746 1.00 0.00 O ATOM 1019 CB PRO A 72 1.500 6.318 -4.793 1.00 0.00 C ATOM 1020 CG PRO A 72 0.396 6.723 -5.708 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.687 5.694 -5.532 1.00 0.00 C ATOM 0 HA PRO A 72 1.361 4.862 -3.138 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.096 7.178 -4.486 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.179 5.616 -5.278 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.031 7.720 -5.461 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.739 6.756 -6.742 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.679 6.129 -5.655 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.599 4.889 -6.262 1.00 0.00 H new ATOM 1029 N ILE A 73 0.749 6.252 -1.241 1.00 0.00 N ATOM 1030 CA ILE A 73 0.586 7.130 -0.089 1.00 0.00 C ATOM 1031 C ILE A 73 1.929 7.685 0.373 1.00 0.00 C ATOM 1032 O ILE A 73 2.675 7.018 1.090 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.086 6.397 1.087 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.418 5.789 0.644 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.295 7.349 2.255 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -2.029 4.858 1.668 1.00 0.00 C ATOM 0 H ILE A 73 0.987 5.288 -1.006 1.00 0.00 H new ATOM 0 HA ILE A 73 -0.055 7.953 -0.407 1.00 0.00 H new ATOM 0 HB ILE A 73 0.569 5.590 1.414 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.122 6.593 0.431 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.267 5.243 -0.287 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.771 6.816 3.078 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.668 7.739 2.584 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.933 8.175 1.941 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.971 4.465 1.286 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.344 4.033 1.864 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.213 5.405 2.593 1.00 0.00 H new ATOM 1048 N TYR A 74 2.229 8.912 -0.040 1.00 0.00 N ATOM 1049 CA TYR A 74 3.482 9.557 0.331 1.00 0.00 C ATOM 1050 C TYR A 74 3.540 9.813 1.834 1.00 0.00 C ATOM 1051 O TYR A 74 4.457 9.358 2.518 1.00 0.00 O ATOM 1052 CB TYR A 74 3.645 10.875 -0.428 1.00 0.00 C ATOM 1053 CG TYR A 74 3.998 10.694 -1.887 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.290 9.806 -2.688 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.039 11.410 -2.465 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.608 9.637 -4.021 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.364 11.248 -3.798 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.646 10.360 -4.572 1.00 0.00 C ATOM 1059 OH TYR A 74 4.967 10.195 -5.899 1.00 0.00 O ATOM 0 H TYR A 74 1.621 9.479 -0.631 1.00 0.00 H new ATOM 0 HA TYR A 74 4.299 8.887 0.063 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.718 11.444 -0.355 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.422 11.469 0.054 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.477 9.238 -2.260 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.604 12.105 -1.862 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.047 8.943 -4.629 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.176 11.813 -4.232 1.00 0.00 H new ATOM 0 HH TYR A 74 5.720 10.778 -6.128 1.00 0.00 H new ATOM 1069 N ARG A 75 2.552 10.543 2.342 1.00 0.00 N ATOM 1070 CA ARG A 75 2.489 10.860 3.763 1.00 0.00 C ATOM 1071 C ARG A 75 1.304 10.162 4.424 1.00 0.00 C ATOM 1072 O ARG A 75 0.289 9.898 3.781 1.00 0.00 O ATOM 1073 CB ARG A 75 2.381 12.373 3.966 1.00 0.00 C ATOM 1074 CG ARG A 75 1.142 12.985 3.332 1.00 0.00 C ATOM 1075 CD ARG A 75 -0.029 13.002 4.301 1.00 0.00 C ATOM 1076 NE ARG A 75 -1.170 13.742 3.768 1.00 0.00 N ATOM 1077 CZ ARG A 75 -2.137 14.247 4.526 1.00 0.00 C ATOM 1078 NH1 ARG A 75 -2.102 14.092 5.842 1.00 0.00 N ATOM 1079 NH2 ARG A 75 -3.143 14.908 3.967 1.00 0.00 N ATOM 0 H ARG A 75 1.784 10.926 1.790 1.00 0.00 H new ATOM 0 HA ARG A 75 3.406 10.502 4.230 1.00 0.00 H new ATOM 0 HB2 ARG A 75 2.376 12.588 5.034 1.00 0.00 H new ATOM 0 HB3 ARG A 75 3.267 12.851 3.548 1.00 0.00 H new ATOM 0 HG2 ARG A 75 1.362 14.002 3.008 1.00 0.00 H new ATOM 0 HG3 ARG A 75 0.870 12.419 2.441 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -0.332 11.978 4.522 1.00 0.00 H new ATOM 0 HD3 ARG A 75 0.286 13.451 5.243 1.00 0.00 H new ATOM 0 HE ARG A 75 -1.227 13.878 2.759 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -1.331 13.584 6.275 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -2.846 14.481 6.421 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -3.174 15.029 2.955 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -3.885 15.295 4.550 1.00 0.00 H new