USER MOD reduce.3.24.130724 H: found=0, std=0, add=523, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 515 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 60 CYS SG : rot 116:sc= 1.51 USER MOD Set 1.2: A 68 CYS SG : rot 113:sc= -0.0893 USER MOD Set 1.3: A 73 CYS SG : rot -125:sc= 0.994 USER MOD Set 1.4: A 77 HIS :FLIP no HD1:sc= -0.726 F(o=0.23,f=1.7) USER MOD Set 2.1: A 26 CYS SG : rot 134:sc= -0.728 USER MOD Set 2.2: A 34 CYS SG : rot -153:sc= -0.231 USER MOD Set 2.3: A 41 CYS SG : rot 150:sc= -0.968 USER MOD Set 2.4: A 45 HIS :FLIP no HD1:sc= -0.183 F(o=-4.3,f=-2.1) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 33 THR OG1 : rot -55:sc= 0.739 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 170:sc= -1.05 USER MOD Single : A 42 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000671) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot -12:sc= -1.55 USER MOD Single : A 51 GLN : amide:sc= -0.586 X(o=-0.59,f=-0.26) USER MOD Single : A 54 ASN :FLIP amide:sc= 0.168 F(o=-0.42,f=0.17) USER MOD Single : A 63 SER OG : rot -71:sc= -0.0188 USER MOD Single : A 65 LYS NZ :NH3+ 134:sc= -0.131 (180deg=-0.782) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -1.33! C(o=-1.3!,f=-1.8!) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 HIS :FLIP no HE2:sc= -10.5! C(o=-13!,f=-10!) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 85 GLN : amide:sc= -0.467 K(o=-0.47,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 192 N LEU A 21 -1.185 7.293 4.333 1.00 0.00 N ATOM 193 CA LEU A 21 -0.516 6.048 3.969 1.00 0.00 C ATOM 194 C LEU A 21 -0.879 4.930 4.941 1.00 0.00 C ATOM 195 O LEU A 21 -0.021 4.152 5.358 1.00 0.00 O ATOM 196 CB LEU A 21 1.000 6.249 3.948 1.00 0.00 C ATOM 197 CG LEU A 21 1.518 7.359 3.033 1.00 0.00 C ATOM 198 CD1 LEU A 21 2.914 7.790 3.453 1.00 0.00 C ATOM 199 CD2 LEU A 21 1.513 6.901 1.582 1.00 0.00 C ATOM 0 HA LEU A 21 -0.853 5.761 2.973 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.332 6.459 4.965 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.467 5.311 3.648 1.00 0.00 H new ATOM 0 HG LEU A 21 0.853 8.218 3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.266 8.581 2.790 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.887 8.161 4.478 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.591 6.938 3.393 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.885 7.704 0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.154 6.026 1.474 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.496 6.644 1.285 1.00 0.00 H new ATOM 211 N THR A 22 -2.158 4.854 5.296 1.00 0.00 N ATOM 212 CA THR A 22 -2.636 3.830 6.217 1.00 0.00 C ATOM 213 C THR A 22 -3.673 2.933 5.552 1.00 0.00 C ATOM 214 O THR A 22 -4.236 3.281 4.514 1.00 0.00 O ATOM 215 CB THR A 22 -3.250 4.456 7.483 1.00 0.00 C ATOM 216 OG1 THR A 22 -4.198 5.466 7.119 1.00 0.00 O ATOM 217 CG2 THR A 22 -2.170 5.062 8.366 1.00 0.00 C ATOM 0 H THR A 22 -2.881 5.489 4.960 1.00 0.00 H new ATOM 0 HA THR A 22 -1.771 3.231 6.500 1.00 0.00 H new ATOM 0 HB THR A 22 -3.755 3.669 8.043 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.585 5.858 7.929 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.628 5.498 9.254 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.466 4.285 8.665 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.641 5.838 7.813 1.00 0.00 H new ATOM 225 N LEU A 23 -3.923 1.777 6.157 1.00 0.00 N ATOM 226 CA LEU A 23 -4.895 0.829 5.624 1.00 0.00 C ATOM 227 C LEU A 23 -5.481 -0.035 6.737 1.00 0.00 C ATOM 228 O LEU A 23 -4.799 -0.356 7.709 1.00 0.00 O ATOM 229 CB LEU A 23 -4.242 -0.059 4.564 1.00 0.00 C ATOM 230 CG LEU A 23 -4.087 0.558 3.173 1.00 0.00 C ATOM 231 CD1 LEU A 23 -3.320 -0.380 2.255 1.00 0.00 C ATOM 232 CD2 LEU A 23 -5.450 0.890 2.582 1.00 0.00 C ATOM 0 H LEU A 23 -3.466 1.474 7.017 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.705 1.396 5.165 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.255 -0.351 4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.830 -0.972 4.471 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.519 1.484 3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.220 0.076 1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.330 -0.567 2.671 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.860 -1.323 2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.321 1.328 1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.043 -0.021 2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.964 1.601 3.229 1.00 0.00 H new ATOM 244 N GLU A 24 -6.747 -0.408 6.584 1.00 0.00 N ATOM 245 CA GLU A 24 -7.423 -1.236 7.576 1.00 0.00 C ATOM 246 C GLU A 24 -6.846 -2.649 7.590 1.00 0.00 C ATOM 247 O GLU A 24 -6.787 -3.318 6.559 1.00 0.00 O ATOM 248 CB GLU A 24 -8.925 -1.290 7.290 1.00 0.00 C ATOM 249 CG GLU A 24 -9.596 0.073 7.297 1.00 0.00 C ATOM 250 CD GLU A 24 -10.811 0.130 6.392 1.00 0.00 C ATOM 251 OE1 GLU A 24 -11.549 -0.875 6.327 1.00 0.00 O ATOM 252 OE2 GLU A 24 -11.025 1.179 5.750 1.00 0.00 O ATOM 0 H GLU A 24 -7.325 -0.151 5.784 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.263 -0.787 8.556 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.085 -1.759 6.319 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -9.405 -1.926 8.034 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.894 0.322 8.315 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.877 0.829 6.982 1.00 0.00 H new ATOM 259 N VAL A 25 -6.421 -3.096 8.768 1.00 0.00 N ATOM 260 CA VAL A 25 -5.849 -4.429 8.918 1.00 0.00 C ATOM 261 C VAL A 25 -6.940 -5.491 8.990 1.00 0.00 C ATOM 262 O VAL A 25 -7.938 -5.325 9.693 1.00 0.00 O ATOM 263 CB VAL A 25 -4.971 -4.524 10.180 1.00 0.00 C ATOM 264 CG1 VAL A 25 -4.356 -5.910 10.300 1.00 0.00 C ATOM 265 CG2 VAL A 25 -3.891 -3.453 10.159 1.00 0.00 C ATOM 0 H VAL A 25 -6.462 -2.555 9.632 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.230 -4.608 8.039 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.601 -4.356 11.053 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.739 -5.958 11.197 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.149 -6.655 10.364 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.739 -6.111 9.424 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.280 -3.535 11.058 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.262 -3.588 9.279 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.356 -2.468 10.125 1.00 0.00 H new ATOM 275 N CYS A 26 -6.745 -6.583 8.260 1.00 0.00 N ATOM 276 CA CYS A 26 -7.712 -7.674 8.240 1.00 0.00 C ATOM 277 C CYS A 26 -7.810 -8.339 9.610 1.00 0.00 C ATOM 278 O CYS A 26 -6.931 -9.107 10.003 1.00 0.00 O ATOM 279 CB CYS A 26 -7.322 -8.710 7.185 1.00 0.00 C ATOM 280 SG CYS A 26 -8.475 -10.115 7.060 1.00 0.00 S ATOM 0 H CYS A 26 -5.925 -6.737 7.673 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.687 -7.257 7.987 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -7.259 -8.218 6.214 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.327 -9.090 7.415 1.00 0.00 H new ATOM 0 HG CYS A 26 -8.747 -10.343 5.809 1.00 0.00 H new ATOM 285 N ARG A 27 -8.884 -8.038 10.332 1.00 0.00 N ATOM 286 CA ARG A 27 -9.097 -8.605 11.658 1.00 0.00 C ATOM 287 C ARG A 27 -8.800 -10.102 11.663 1.00 0.00 C ATOM 288 O ARG A 27 -8.286 -10.639 12.644 1.00 0.00 O ATOM 289 CB ARG A 27 -10.535 -8.358 12.118 1.00 0.00 C ATOM 290 CG ARG A 27 -11.582 -8.944 11.184 1.00 0.00 C ATOM 291 CD ARG A 27 -11.992 -7.947 10.112 1.00 0.00 C ATOM 292 NE ARG A 27 -13.311 -8.249 9.560 1.00 0.00 N ATOM 293 CZ ARG A 27 -14.076 -7.350 8.951 1.00 0.00 C ATOM 294 NH1 ARG A 27 -13.656 -6.099 8.816 1.00 0.00 N ATOM 295 NH2 ARG A 27 -15.263 -7.701 8.475 1.00 0.00 N ATOM 0 H ARG A 27 -9.620 -7.405 10.021 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.413 -8.113 12.350 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -10.668 -8.784 13.112 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -10.700 -7.284 12.207 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.188 -9.845 10.713 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.458 -9.242 11.759 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.997 -6.942 10.534 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.253 -7.952 9.310 1.00 0.00 H new ATOM 0 HE ARG A 27 -13.663 -9.202 9.647 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -12.743 -5.825 9.180 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -14.246 -5.411 8.348 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -15.589 -8.662 8.576 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.850 -7.010 8.008 1.00 0.00 H new ATOM 309 N GLN A 28 -9.128 -10.769 10.561 1.00 0.00 N ATOM 310 CA GLN A 28 -8.898 -12.203 10.440 1.00 0.00 C ATOM 311 C GLN A 28 -7.407 -12.508 10.333 1.00 0.00 C ATOM 312 O GLN A 28 -6.896 -13.404 11.006 1.00 0.00 O ATOM 313 CB GLN A 28 -9.632 -12.758 9.218 1.00 0.00 C ATOM 314 CG GLN A 28 -11.145 -12.648 9.316 1.00 0.00 C ATOM 315 CD GLN A 28 -11.825 -12.727 7.964 1.00 0.00 C ATOM 316 OE1 GLN A 28 -11.251 -13.224 6.995 1.00 0.00 O ATOM 317 NE2 GLN A 28 -13.057 -12.235 7.890 1.00 0.00 N ATOM 0 H GLN A 28 -9.554 -10.339 9.740 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.286 -12.684 11.338 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.294 -12.226 8.329 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -9.360 -13.805 9.086 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.523 -13.446 9.955 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.407 -11.705 9.795 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.496 -11.832 8.718 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.564 -12.260 7.005 1.00 0.00 H new ATOM 326 N PHE A 29 -6.714 -11.758 9.483 1.00 0.00 N ATOM 327 CA PHE A 29 -5.282 -11.949 9.287 1.00 0.00 C ATOM 328 C PHE A 29 -4.548 -11.975 10.625 1.00 0.00 C ATOM 329 O PHE A 29 -3.634 -12.773 10.827 1.00 0.00 O ATOM 330 CB PHE A 29 -4.714 -10.838 8.402 1.00 0.00 C ATOM 331 CG PHE A 29 -3.213 -10.786 8.393 1.00 0.00 C ATOM 332 CD1 PHE A 29 -2.471 -11.892 8.012 1.00 0.00 C ATOM 333 CD2 PHE A 29 -2.544 -9.632 8.767 1.00 0.00 C ATOM 334 CE1 PHE A 29 -1.089 -11.848 8.004 1.00 0.00 C ATOM 335 CE2 PHE A 29 -1.163 -9.581 8.761 1.00 0.00 C ATOM 336 CZ PHE A 29 -0.434 -10.690 8.377 1.00 0.00 C ATOM 0 H PHE A 29 -7.121 -11.012 8.919 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.133 -12.909 8.793 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.071 -10.979 7.382 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.101 -9.878 8.745 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.978 -12.799 7.718 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.109 -8.762 9.067 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.522 -12.718 7.707 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.654 -8.675 9.056 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.645 -10.652 8.368 1.00 0.00 H new ATOM 346 N GLN A 30 -4.956 -11.094 11.533 1.00 0.00 N ATOM 347 CA GLN A 30 -4.337 -11.015 12.851 1.00 0.00 C ATOM 348 C GLN A 30 -4.373 -12.369 13.551 1.00 0.00 C ATOM 349 O GLN A 30 -3.339 -12.885 13.978 1.00 0.00 O ATOM 350 CB GLN A 30 -5.047 -9.965 13.708 1.00 0.00 C ATOM 351 CG GLN A 30 -4.899 -8.547 13.180 1.00 0.00 C ATOM 352 CD GLN A 30 -4.925 -7.508 14.283 1.00 0.00 C ATOM 353 OE1 GLN A 30 -5.742 -7.580 15.201 1.00 0.00 O ATOM 354 NE2 GLN A 30 -4.027 -6.533 14.200 1.00 0.00 N ATOM 0 H GLN A 30 -5.711 -10.426 11.380 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.295 -10.723 12.719 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.107 -10.213 13.767 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.652 -10.009 14.723 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.962 -8.464 12.630 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.703 -8.341 12.473 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.368 -6.512 13.422 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.996 -5.806 14.915 1.00 0.00 H new ATOM 363 N ARG A 31 -5.568 -12.938 13.667 1.00 0.00 N ATOM 364 CA ARG A 31 -5.737 -14.232 14.318 1.00 0.00 C ATOM 365 C ARG A 31 -4.964 -15.319 13.578 1.00 0.00 C ATOM 366 O ARG A 31 -4.466 -16.265 14.186 1.00 0.00 O ATOM 367 CB ARG A 31 -7.220 -14.602 14.385 1.00 0.00 C ATOM 368 CG ARG A 31 -8.003 -13.798 15.409 1.00 0.00 C ATOM 369 CD ARG A 31 -8.157 -12.347 14.979 1.00 0.00 C ATOM 370 NE ARG A 31 -8.959 -11.578 15.926 1.00 0.00 N ATOM 371 CZ ARG A 31 -10.266 -11.379 15.791 1.00 0.00 C ATOM 372 NH1 ARG A 31 -10.914 -11.892 14.754 1.00 0.00 N ATOM 373 NH2 ARG A 31 -10.927 -10.668 16.695 1.00 0.00 N ATOM 0 H ARG A 31 -6.433 -12.524 13.319 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.341 -14.155 15.331 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.667 -14.455 13.402 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.311 -15.662 14.622 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.988 -14.244 15.547 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.495 -13.841 16.373 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.172 -11.891 14.884 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.623 -12.308 13.994 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.491 -11.171 16.736 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.409 -12.441 14.058 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.917 -11.738 14.653 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.432 -10.273 17.495 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.930 -10.516 16.590 1.00 0.00 H new ATOM 387 N GLY A 32 -4.868 -15.176 12.259 1.00 0.00 N ATOM 388 CA GLY A 32 -4.154 -16.153 11.457 1.00 0.00 C ATOM 389 C GLY A 32 -5.080 -17.174 10.828 1.00 0.00 C ATOM 390 O GLY A 32 -4.658 -18.280 10.488 1.00 0.00 O ATOM 0 H GLY A 32 -5.272 -14.402 11.732 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.599 -15.639 10.673 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.423 -16.666 12.081 1.00 0.00 H new ATOM 394 N THR A 33 -6.348 -16.806 10.674 1.00 0.00 N ATOM 395 CA THR A 33 -7.337 -17.699 10.084 1.00 0.00 C ATOM 396 C THR A 33 -8.049 -17.034 8.911 1.00 0.00 C ATOM 397 O THR A 33 -9.259 -17.185 8.739 1.00 0.00 O ATOM 398 CB THR A 33 -8.386 -18.139 11.123 1.00 0.00 C ATOM 399 OG1 THR A 33 -9.257 -19.123 10.553 1.00 0.00 O ATOM 400 CG2 THR A 33 -9.203 -16.950 11.605 1.00 0.00 C ATOM 0 H THR A 33 -6.714 -15.895 10.950 1.00 0.00 H new ATOM 0 HA THR A 33 -6.798 -18.577 9.728 1.00 0.00 H new ATOM 0 HB THR A 33 -7.861 -18.569 11.976 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.652 -18.772 9.728 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.937 -17.286 12.338 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.541 -16.216 12.064 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.717 -16.495 10.759 1.00 0.00 H new ATOM 408 N CYS A 34 -7.290 -16.298 8.106 1.00 0.00 N ATOM 409 CA CYS A 34 -7.848 -15.610 6.948 1.00 0.00 C ATOM 410 C CYS A 34 -7.554 -16.380 5.664 1.00 0.00 C ATOM 411 O CYS A 34 -6.439 -16.338 5.144 1.00 0.00 O ATOM 412 CB CYS A 34 -7.278 -14.193 6.847 1.00 0.00 C ATOM 413 SG CYS A 34 -7.371 -13.471 5.177 1.00 0.00 S ATOM 0 H CYS A 34 -6.287 -16.163 8.234 1.00 0.00 H new ATOM 0 HA CYS A 34 -8.929 -15.552 7.077 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -7.815 -13.547 7.541 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.236 -14.208 7.167 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.426 -12.591 5.032 1.00 0.00 H new ATOM 418 N SER A 35 -8.562 -17.083 5.158 1.00 0.00 N ATOM 419 CA SER A 35 -8.412 -17.866 3.937 1.00 0.00 C ATOM 420 C SER A 35 -8.610 -16.991 2.703 1.00 0.00 C ATOM 421 O SER A 35 -9.129 -17.445 1.683 1.00 0.00 O ATOM 422 CB SER A 35 -9.412 -19.023 3.921 1.00 0.00 C ATOM 423 OG SER A 35 -8.976 -20.085 4.752 1.00 0.00 O ATOM 0 H SER A 35 -9.492 -17.126 5.575 1.00 0.00 H new ATOM 0 HA SER A 35 -7.400 -18.270 3.916 1.00 0.00 H new ATOM 0 HB2 SER A 35 -10.387 -18.670 4.258 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.539 -19.384 2.900 1.00 0.00 H new ATOM 0 HG SER A 35 -9.633 -20.812 4.726 1.00 0.00 H new ATOM 429 N ARG A 36 -8.192 -15.733 2.804 1.00 0.00 N ATOM 430 CA ARG A 36 -8.324 -14.793 1.697 1.00 0.00 C ATOM 431 C ARG A 36 -6.955 -14.301 1.236 1.00 0.00 C ATOM 432 O ARG A 36 -6.254 -13.606 1.972 1.00 0.00 O ATOM 433 CB ARG A 36 -9.193 -13.604 2.111 1.00 0.00 C ATOM 434 CG ARG A 36 -10.589 -13.999 2.563 1.00 0.00 C ATOM 435 CD ARG A 36 -11.567 -14.016 1.398 1.00 0.00 C ATOM 436 NE ARG A 36 -12.946 -14.203 1.844 1.00 0.00 N ATOM 437 CZ ARG A 36 -13.631 -13.288 2.520 1.00 0.00 C ATOM 438 NH1 ARG A 36 -13.069 -12.127 2.826 1.00 0.00 N ATOM 439 NH2 ARG A 36 -14.881 -13.533 2.890 1.00 0.00 N ATOM 0 H ARG A 36 -7.759 -15.342 3.641 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.803 -15.312 0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.697 -13.066 2.919 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.274 -12.914 1.271 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.557 -14.985 3.027 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -10.938 -13.300 3.323 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.489 -13.080 0.845 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.297 -14.817 0.709 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.408 -15.085 1.624 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.108 -11.935 2.542 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.597 -11.426 3.345 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.317 -14.425 2.655 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.406 -12.830 3.409 1.00 0.00 H new ATOM 453 N SER A 37 -6.581 -14.666 0.014 1.00 0.00 N ATOM 454 CA SER A 37 -5.295 -14.265 -0.544 1.00 0.00 C ATOM 455 C SER A 37 -5.142 -12.747 -0.521 1.00 0.00 C ATOM 456 O SER A 37 -6.006 -12.033 -0.012 1.00 0.00 O ATOM 457 CB SER A 37 -5.153 -14.783 -1.976 1.00 0.00 C ATOM 458 OG SER A 37 -5.965 -14.040 -2.870 1.00 0.00 O ATOM 0 H SER A 37 -7.151 -15.239 -0.609 1.00 0.00 H new ATOM 0 HA SER A 37 -4.508 -14.701 0.071 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.110 -14.719 -2.288 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.433 -15.836 -2.015 1.00 0.00 H new ATOM 0 HG SER A 37 -5.739 -14.279 -3.793 1.00 0.00 H new ATOM 464 N ASP A 38 -4.038 -12.262 -1.078 1.00 0.00 N ATOM 465 CA ASP A 38 -3.771 -10.829 -1.124 1.00 0.00 C ATOM 466 C ASP A 38 -4.591 -10.158 -2.221 1.00 0.00 C ATOM 467 O ASP A 38 -5.037 -9.022 -2.069 1.00 0.00 O ATOM 468 CB ASP A 38 -2.281 -10.573 -1.355 1.00 0.00 C ATOM 469 CG ASP A 38 -1.424 -11.067 -0.206 1.00 0.00 C ATOM 470 OD1 ASP A 38 -1.884 -11.960 0.537 1.00 0.00 O ATOM 471 OD2 ASP A 38 -0.293 -10.562 -0.050 1.00 0.00 O ATOM 0 H ASP A 38 -3.313 -12.840 -1.504 1.00 0.00 H new ATOM 0 HA ASP A 38 -4.061 -10.400 -0.165 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.969 -11.066 -2.276 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.116 -9.505 -1.494 1.00 0.00 H new ATOM 476 N GLU A 39 -4.785 -10.870 -3.327 1.00 0.00 N ATOM 477 CA GLU A 39 -5.550 -10.342 -4.451 1.00 0.00 C ATOM 478 C GLU A 39 -7.038 -10.628 -4.278 1.00 0.00 C ATOM 479 O GLU A 39 -7.867 -10.144 -5.048 1.00 0.00 O ATOM 480 CB GLU A 39 -5.052 -10.948 -5.765 1.00 0.00 C ATOM 481 CG GLU A 39 -3.871 -10.206 -6.368 1.00 0.00 C ATOM 482 CD GLU A 39 -2.985 -11.105 -7.208 1.00 0.00 C ATOM 483 OE1 GLU A 39 -2.922 -12.317 -6.916 1.00 0.00 O ATOM 484 OE2 GLU A 39 -2.353 -10.595 -8.158 1.00 0.00 O ATOM 0 H GLU A 39 -4.423 -11.813 -3.469 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.406 -9.262 -4.480 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.768 -11.986 -5.592 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.871 -10.957 -6.485 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -4.238 -9.386 -6.984 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.278 -9.763 -5.568 1.00 0.00 H new ATOM 491 N GLU A 40 -7.369 -11.419 -3.262 1.00 0.00 N ATOM 492 CA GLU A 40 -8.758 -11.771 -2.989 1.00 0.00 C ATOM 493 C GLU A 40 -9.311 -10.943 -1.833 1.00 0.00 C ATOM 494 O GLU A 40 -10.357 -10.304 -1.957 1.00 0.00 O ATOM 495 CB GLU A 40 -8.875 -13.262 -2.665 1.00 0.00 C ATOM 496 CG GLU A 40 -8.930 -14.150 -3.897 1.00 0.00 C ATOM 497 CD GLU A 40 -9.610 -15.478 -3.628 1.00 0.00 C ATOM 498 OE1 GLU A 40 -8.943 -16.390 -3.096 1.00 0.00 O ATOM 499 OE2 GLU A 40 -10.810 -15.605 -3.951 1.00 0.00 O ATOM 0 H GLU A 40 -6.695 -11.828 -2.615 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.344 -11.554 -3.882 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.025 -13.559 -2.051 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.772 -13.426 -2.069 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.462 -13.628 -4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.917 -14.331 -4.256 1.00 0.00 H new ATOM 506 N CYS A 41 -8.604 -10.960 -0.708 1.00 0.00 N ATOM 507 CA CYS A 41 -9.023 -10.212 0.471 1.00 0.00 C ATOM 508 C CYS A 41 -8.944 -8.709 0.219 1.00 0.00 C ATOM 509 O CYS A 41 -7.945 -8.206 -0.297 1.00 0.00 O ATOM 510 CB CYS A 41 -8.153 -10.586 1.673 1.00 0.00 C ATOM 511 SG CYS A 41 -9.008 -10.460 3.277 1.00 0.00 S ATOM 0 H CYS A 41 -7.737 -11.484 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 41 -10.060 -10.472 0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.793 -11.607 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.276 -9.939 1.689 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.514 -11.335 4.102 1.00 0.00 H new ATOM 516 N LYS A 42 -10.003 -7.997 0.587 1.00 0.00 N ATOM 517 CA LYS A 42 -10.055 -6.551 0.404 1.00 0.00 C ATOM 518 C LYS A 42 -9.366 -5.831 1.559 1.00 0.00 C ATOM 519 O LYS A 42 -9.716 -4.700 1.895 1.00 0.00 O ATOM 520 CB LYS A 42 -11.507 -6.083 0.290 1.00 0.00 C ATOM 521 CG LYS A 42 -12.180 -6.495 -1.008 1.00 0.00 C ATOM 522 CD LYS A 42 -12.643 -7.942 -0.961 1.00 0.00 C ATOM 523 CE LYS A 42 -13.881 -8.103 -0.094 1.00 0.00 C ATOM 524 NZ LYS A 42 -15.114 -7.650 -0.797 1.00 0.00 N ATOM 0 H LYS A 42 -10.838 -8.398 1.014 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.528 -6.307 -0.518 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.076 -6.485 1.128 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -11.537 -4.997 0.376 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -13.034 -5.845 -1.199 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.486 -6.361 -1.838 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -12.858 -8.289 -1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.841 -8.569 -0.572 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -13.990 -9.149 0.193 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -13.757 -7.532 0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -15.938 -7.792 -0.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -15.028 -6.641 -1.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -15.238 -8.201 -1.671 1.00 0.00 H new ATOM 538 N PHE A 43 -8.385 -6.494 2.162 1.00 0.00 N ATOM 539 CA PHE A 43 -7.647 -5.916 3.279 1.00 0.00 C ATOM 540 C PHE A 43 -6.153 -6.197 3.147 1.00 0.00 C ATOM 541 O PHE A 43 -5.736 -7.032 2.345 1.00 0.00 O ATOM 542 CB PHE A 43 -8.167 -6.475 4.605 1.00 0.00 C ATOM 543 CG PHE A 43 -9.557 -6.018 4.944 1.00 0.00 C ATOM 544 CD1 PHE A 43 -10.644 -6.452 4.203 1.00 0.00 C ATOM 545 CD2 PHE A 43 -9.776 -5.153 6.004 1.00 0.00 C ATOM 546 CE1 PHE A 43 -11.924 -6.034 4.513 1.00 0.00 C ATOM 547 CE2 PHE A 43 -11.054 -4.731 6.319 1.00 0.00 C ATOM 548 CZ PHE A 43 -12.129 -5.171 5.572 1.00 0.00 C ATOM 0 H PHE A 43 -8.083 -7.431 1.896 1.00 0.00 H new ATOM 0 HA PHE A 43 -7.799 -4.837 3.263 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -8.152 -7.564 4.562 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -7.490 -6.178 5.406 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -10.489 -7.125 3.373 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -8.939 -4.805 6.591 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -12.763 -6.381 3.928 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -11.212 -4.058 7.149 1.00 0.00 H new ATOM 0 HZ PHE A 43 -13.128 -4.841 5.815 1.00 0.00 H new ATOM 558 N ALA A 44 -5.352 -5.492 3.940 1.00 0.00 N ATOM 559 CA ALA A 44 -3.905 -5.666 3.913 1.00 0.00 C ATOM 560 C ALA A 44 -3.437 -6.550 5.064 1.00 0.00 C ATOM 561 O ALA A 44 -3.947 -6.455 6.181 1.00 0.00 O ATOM 562 CB ALA A 44 -3.210 -4.313 3.968 1.00 0.00 C ATOM 0 H ALA A 44 -5.681 -4.795 4.609 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.640 -6.161 2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.130 -4.458 3.947 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.512 -3.713 3.109 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.489 -3.798 4.887 1.00 0.00 H new ATOM 568 N HIS A 45 -2.464 -7.411 4.785 1.00 0.00 N ATOM 569 CA HIS A 45 -1.927 -8.313 5.798 1.00 0.00 C ATOM 570 C HIS A 45 -0.430 -8.085 5.990 1.00 0.00 C ATOM 571 O HIS A 45 0.405 -8.666 5.296 1.00 0.00 O ATOM 572 CB HIS A 45 -2.187 -9.767 5.405 1.00 0.00 C ATOM 573 CG HIS A 45 -3.593 -10.025 4.960 1.00 0.00 C ATOM 574 ND1 HIS A 45 -4.741 -9.355 5.219 1.00 0.00 N flip ATOM 575 CD2 HIS A 45 -3.945 -11.085 4.150 1.00 0.00 C flip ATOM 576 CE1 HIS A 45 -5.753 -10.014 4.566 1.00 0.00 C flip ATOM 577 NE2 HIS A 45 -5.246 -11.054 3.928 1.00 0.00 N flip ATOM 0 H HIS A 45 -2.031 -7.503 3.866 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.432 -8.103 6.741 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.504 -10.046 4.603 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.960 -10.411 6.255 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -3.263 -11.825 3.759 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -6.795 -9.729 4.573 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -5.771 -11.720 3.360 1.00 0.00 H new ATOM 585 N PRO A 46 -0.082 -7.219 6.953 1.00 0.00 N ATOM 586 CA PRO A 46 1.315 -6.895 7.258 1.00 0.00 C ATOM 587 C PRO A 46 2.053 -8.062 7.904 1.00 0.00 C ATOM 588 O PRO A 46 1.559 -8.703 8.832 1.00 0.00 O ATOM 589 CB PRO A 46 1.201 -5.725 8.239 1.00 0.00 C ATOM 590 CG PRO A 46 -0.136 -5.892 8.874 1.00 0.00 C ATOM 591 CD PRO A 46 -1.024 -6.491 7.819 1.00 0.00 C ATOM 0 HA PRO A 46 1.885 -6.662 6.359 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.998 -5.752 8.982 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.278 -4.767 7.724 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.075 -6.541 9.747 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.528 -4.934 9.216 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.769 -7.158 8.252 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -1.566 -5.723 7.267 1.00 0.00 H new ATOM 599 N PRO A 47 3.265 -8.346 7.405 1.00 0.00 N ATOM 600 CA PRO A 47 4.098 -9.437 7.920 1.00 0.00 C ATOM 601 C PRO A 47 4.634 -9.147 9.318 1.00 0.00 C ATOM 602 O PRO A 47 4.481 -8.040 9.836 1.00 0.00 O ATOM 603 CB PRO A 47 5.248 -9.511 6.912 1.00 0.00 C ATOM 604 CG PRO A 47 5.327 -8.144 6.325 1.00 0.00 C ATOM 605 CD PRO A 47 3.917 -7.623 6.300 1.00 0.00 C ATOM 0 HA PRO A 47 3.537 -10.367 8.018 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.183 -9.787 7.398 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.054 -10.261 6.145 1.00 0.00 H new ATOM 0 HG2 PRO A 47 5.971 -7.499 6.923 1.00 0.00 H new ATOM 0 HG3 PRO A 47 5.750 -8.174 5.321 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.885 -6.544 6.452 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.431 -7.825 5.346 1.00 0.00 H new ATOM 613 N LYS A 48 5.263 -10.148 9.925 1.00 0.00 N ATOM 614 CA LYS A 48 5.823 -10.001 11.263 1.00 0.00 C ATOM 615 C LYS A 48 6.885 -8.906 11.291 1.00 0.00 C ATOM 616 O LYS A 48 6.908 -8.073 12.196 1.00 0.00 O ATOM 617 CB LYS A 48 6.428 -11.325 11.733 1.00 0.00 C ATOM 618 CG LYS A 48 7.207 -11.211 13.032 1.00 0.00 C ATOM 619 CD LYS A 48 7.282 -12.545 13.756 1.00 0.00 C ATOM 620 CE LYS A 48 8.197 -13.521 13.033 1.00 0.00 C ATOM 621 NZ LYS A 48 7.961 -14.926 13.465 1.00 0.00 N ATOM 0 H LYS A 48 5.398 -11.070 9.511 1.00 0.00 H new ATOM 0 HA LYS A 48 5.016 -9.717 11.938 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.629 -12.055 11.861 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.088 -11.709 10.956 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.215 -10.852 12.823 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.733 -10.472 13.678 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.645 -12.389 14.772 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.283 -12.973 13.837 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.037 -13.440 11.958 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.236 -13.253 13.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.604 -15.560 12.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 8.138 -15.009 14.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.976 -15.191 13.261 1.00 0.00 H new ATOM 635 N SER A 49 7.763 -8.914 10.292 1.00 0.00 N ATOM 636 CA SER A 49 8.829 -7.923 10.204 1.00 0.00 C ATOM 637 C SER A 49 8.256 -6.509 10.184 1.00 0.00 C ATOM 638 O SER A 49 8.785 -5.604 10.831 1.00 0.00 O ATOM 639 CB SER A 49 9.673 -8.161 8.950 1.00 0.00 C ATOM 640 OG SER A 49 10.373 -9.390 9.033 1.00 0.00 O ATOM 0 H SER A 49 7.757 -9.595 9.533 1.00 0.00 H new ATOM 0 HA SER A 49 9.462 -8.027 11.085 1.00 0.00 H new ATOM 0 HB2 SER A 49 9.030 -8.164 8.070 1.00 0.00 H new ATOM 0 HB3 SER A 49 10.382 -7.343 8.824 1.00 0.00 H new ATOM 0 HG SER A 49 10.903 -9.520 8.219 1.00 0.00 H new ATOM 646 N CYS A 50 7.173 -6.327 9.437 1.00 0.00 N ATOM 647 CA CYS A 50 6.527 -5.023 9.332 1.00 0.00 C ATOM 648 C CYS A 50 5.881 -4.627 10.655 1.00 0.00 C ATOM 649 O CYS A 50 5.343 -5.472 11.371 1.00 0.00 O ATOM 650 CB CYS A 50 5.475 -5.041 8.222 1.00 0.00 C ATOM 651 SG CYS A 50 6.156 -4.872 6.556 1.00 0.00 S ATOM 0 H CYS A 50 6.724 -7.065 8.895 1.00 0.00 H new ATOM 0 HA CYS A 50 7.291 -4.285 9.088 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.916 -5.975 8.281 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.765 -4.233 8.396 1.00 0.00 H new ATOM 0 HG CYS A 50 7.400 -4.502 6.631 1.00 0.00 H new ATOM 657 N GLN A 51 5.941 -3.338 10.975 1.00 0.00 N ATOM 658 CA GLN A 51 5.363 -2.832 12.214 1.00 0.00 C ATOM 659 C GLN A 51 3.880 -2.526 12.038 1.00 0.00 C ATOM 660 O GLN A 51 3.494 -1.754 11.160 1.00 0.00 O ATOM 661 CB GLN A 51 6.105 -1.574 12.670 1.00 0.00 C ATOM 662 CG GLN A 51 7.304 -1.863 13.558 1.00 0.00 C ATOM 663 CD GLN A 51 8.118 -0.621 13.862 1.00 0.00 C ATOM 664 OE1 GLN A 51 7.583 0.390 14.319 1.00 0.00 O ATOM 665 NE2 GLN A 51 9.420 -0.689 13.611 1.00 0.00 N ATOM 0 H GLN A 51 6.384 -2.626 10.394 1.00 0.00 H new ATOM 0 HA GLN A 51 5.467 -3.604 12.976 1.00 0.00 H new ATOM 0 HB2 GLN A 51 6.439 -1.021 11.792 1.00 0.00 H new ATOM 0 HB3 GLN A 51 5.411 -0.929 13.209 1.00 0.00 H new ATOM 0 HG2 GLN A 51 6.960 -2.305 14.493 1.00 0.00 H new ATOM 0 HG3 GLN A 51 7.942 -2.601 13.072 1.00 0.00 H new ATOM 0 HE21 GLN A 51 9.822 -1.546 13.232 1.00 0.00 H new ATOM 0 HE22 GLN A 51 10.018 0.116 13.797 1.00 0.00 H new ATOM 674 N VAL A 52 3.051 -3.136 12.880 1.00 0.00 N ATOM 675 CA VAL A 52 1.609 -2.929 12.818 1.00 0.00 C ATOM 676 C VAL A 52 1.158 -1.894 13.843 1.00 0.00 C ATOM 677 O VAL A 52 1.517 -1.973 15.017 1.00 0.00 O ATOM 678 CB VAL A 52 0.842 -4.242 13.059 1.00 0.00 C ATOM 679 CG1 VAL A 52 -0.659 -3.994 13.048 1.00 0.00 C ATOM 680 CG2 VAL A 52 1.227 -5.282 12.018 1.00 0.00 C ATOM 0 H VAL A 52 3.354 -3.777 13.613 1.00 0.00 H new ATOM 0 HA VAL A 52 1.385 -2.565 11.815 1.00 0.00 H new ATOM 0 HB VAL A 52 1.115 -4.627 14.042 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.184 -4.933 13.220 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.916 -3.285 13.835 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.953 -3.586 12.081 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.676 -6.204 12.203 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.985 -4.908 11.023 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.297 -5.481 12.080 1.00 0.00 H new ATOM 690 N GLU A 53 0.370 -0.924 13.390 1.00 0.00 N ATOM 691 CA GLU A 53 -0.130 0.126 14.268 1.00 0.00 C ATOM 692 C GLU A 53 -1.396 -0.324 14.991 1.00 0.00 C ATOM 693 O GLU A 53 -1.980 -1.355 14.657 1.00 0.00 O ATOM 694 CB GLU A 53 -0.412 1.400 13.468 1.00 0.00 C ATOM 695 CG GLU A 53 0.840 2.181 13.106 1.00 0.00 C ATOM 696 CD GLU A 53 1.252 3.159 14.189 1.00 0.00 C ATOM 697 OE1 GLU A 53 1.058 2.839 15.381 1.00 0.00 O ATOM 698 OE2 GLU A 53 1.768 4.243 13.845 1.00 0.00 O ATOM 0 H GLU A 53 0.064 -0.844 12.420 1.00 0.00 H new ATOM 0 HA GLU A 53 0.637 0.335 15.013 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.942 1.135 12.553 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.076 2.042 14.046 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.657 1.484 12.921 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.668 2.725 12.177 1.00 0.00 H new ATOM 705 N ASN A 54 -1.814 0.455 15.983 1.00 0.00 N ATOM 706 CA ASN A 54 -3.010 0.136 16.754 1.00 0.00 C ATOM 707 C ASN A 54 -4.211 -0.066 15.836 1.00 0.00 C ATOM 708 O ASN A 54 -4.748 0.890 15.279 1.00 0.00 O ATOM 709 CB ASN A 54 -3.305 1.250 17.761 1.00 0.00 C ATOM 710 CG ASN A 54 -3.012 2.628 17.200 1.00 0.00 C ATOM 711 OD1 ASN A 54 -1.909 3.223 17.640 1.00 0.00 O flip ATOM 712 ND2 ASN A 54 -3.768 3.151 16.382 1.00 0.00 N flip ATOM 0 H ASN A 54 -1.342 1.312 16.272 1.00 0.00 H new ATOM 0 HA ASN A 54 -2.827 -0.793 17.293 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -4.352 1.198 18.061 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -2.708 1.092 18.659 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.605 2.657 16.072 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -3.558 4.079 16.014 1.00 0.00 H new ATOM 719 N GLY A 55 -4.628 -1.320 15.682 1.00 0.00 N ATOM 720 CA GLY A 55 -5.763 -1.625 14.831 1.00 0.00 C ATOM 721 C GLY A 55 -5.594 -1.088 13.424 1.00 0.00 C ATOM 722 O GLY A 55 -6.565 -0.967 12.678 1.00 0.00 O ATOM 0 H GLY A 55 -4.200 -2.129 16.132 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.902 -2.705 14.790 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.667 -1.204 15.271 1.00 0.00 H new ATOM 726 N ARG A 56 -4.357 -0.763 13.061 1.00 0.00 N ATOM 727 CA ARG A 56 -4.065 -0.232 11.735 1.00 0.00 C ATOM 728 C ARG A 56 -2.613 -0.499 11.350 1.00 0.00 C ATOM 729 O ARG A 56 -1.792 -0.860 12.194 1.00 0.00 O ATOM 730 CB ARG A 56 -4.347 1.271 11.690 1.00 0.00 C ATOM 731 CG ARG A 56 -4.776 1.769 10.320 1.00 0.00 C ATOM 732 CD ARG A 56 -5.330 3.184 10.391 1.00 0.00 C ATOM 733 NE ARG A 56 -6.518 3.265 11.237 1.00 0.00 N ATOM 734 CZ ARG A 56 -7.401 4.255 11.170 1.00 0.00 C ATOM 735 NH1 ARG A 56 -7.232 5.241 10.300 1.00 0.00 N ATOM 736 NH2 ARG A 56 -8.457 4.259 11.974 1.00 0.00 N ATOM 0 H ARG A 56 -3.542 -0.858 13.666 1.00 0.00 H new ATOM 0 HA ARG A 56 -4.712 -0.738 11.019 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -5.127 1.508 12.414 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -3.451 1.810 11.999 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -3.925 1.744 9.639 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -5.533 1.101 9.909 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.563 3.855 10.778 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -5.576 3.528 9.386 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.678 2.521 11.916 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -6.422 5.241 9.680 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -7.912 6.000 10.251 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.591 3.502 12.644 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.135 5.020 11.922 1.00 0.00 H new ATOM 750 N VAL A 57 -2.302 -0.321 10.070 1.00 0.00 N ATOM 751 CA VAL A 57 -0.950 -0.542 9.574 1.00 0.00 C ATOM 752 C VAL A 57 -0.590 0.468 8.489 1.00 0.00 C ATOM 753 O VAL A 57 -1.433 0.844 7.674 1.00 0.00 O ATOM 754 CB VAL A 57 -0.785 -1.965 9.009 1.00 0.00 C ATOM 755 CG1 VAL A 57 -1.702 -2.176 7.815 1.00 0.00 C ATOM 756 CG2 VAL A 57 0.666 -2.223 8.630 1.00 0.00 C ATOM 0 H VAL A 57 -2.969 -0.024 9.358 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.277 -0.415 10.422 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.067 -2.679 9.783 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.571 -3.187 7.430 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.738 -2.036 8.123 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.455 -1.456 7.035 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.764 -3.233 8.233 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.978 -1.503 7.873 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.297 -2.117 9.513 1.00 0.00 H new ATOM 766 N ILE A 58 0.665 0.902 8.486 1.00 0.00 N ATOM 767 CA ILE A 58 1.136 1.867 7.500 1.00 0.00 C ATOM 768 C ILE A 58 1.674 1.166 6.257 1.00 0.00 C ATOM 769 O ILE A 58 2.290 0.105 6.349 1.00 0.00 O ATOM 770 CB ILE A 58 2.238 2.774 8.081 1.00 0.00 C ATOM 771 CG1 ILE A 58 1.867 3.220 9.497 1.00 0.00 C ATOM 772 CG2 ILE A 58 2.460 3.980 7.181 1.00 0.00 C ATOM 773 CD1 ILE A 58 3.018 3.845 10.254 1.00 0.00 C ATOM 0 H ILE A 58 1.374 0.601 9.155 1.00 0.00 H new ATOM 0 HA ILE A 58 0.278 2.481 7.225 1.00 0.00 H new ATOM 0 HB ILE A 58 3.167 2.206 8.131 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.048 3.937 9.441 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.500 2.359 10.056 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.241 4.611 7.605 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.763 3.643 6.190 1.00 0.00 H new ATOM 0 HG23 ILE A 58 1.535 4.551 7.103 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.683 4.137 11.249 1.00 0.00 H new ATOM 0 HD12 ILE A 58 3.830 3.123 10.342 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.371 4.725 9.717 1.00 0.00 H new ATOM 785 N ALA A 59 1.437 1.768 5.096 1.00 0.00 N ATOM 786 CA ALA A 59 1.901 1.203 3.835 1.00 0.00 C ATOM 787 C ALA A 59 3.256 1.780 3.440 1.00 0.00 C ATOM 788 O ALA A 59 3.664 2.830 3.938 1.00 0.00 O ATOM 789 CB ALA A 59 0.878 1.454 2.736 1.00 0.00 C ATOM 0 H ALA A 59 0.927 2.646 5.003 1.00 0.00 H new ATOM 0 HA ALA A 59 2.018 0.128 3.969 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.237 1.027 1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.069 0.988 3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.732 2.527 2.613 1.00 0.00 H new ATOM 795 N CYS A 60 3.951 1.087 2.544 1.00 0.00 N ATOM 796 CA CYS A 60 5.261 1.529 2.083 1.00 0.00 C ATOM 797 C CYS A 60 5.126 2.543 0.951 1.00 0.00 C ATOM 798 O CYS A 60 4.171 2.500 0.176 1.00 0.00 O ATOM 799 CB CYS A 60 6.091 0.332 1.615 1.00 0.00 C ATOM 800 SG CYS A 60 7.763 0.766 1.037 1.00 0.00 S ATOM 0 H CYS A 60 3.628 0.216 2.123 1.00 0.00 H new ATOM 0 HA CYS A 60 5.769 2.010 2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 60 6.176 -0.381 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 60 5.559 -0.172 0.808 1.00 0.00 H new ATOM 0 HG CYS A 60 8.647 0.214 1.814 1.00 0.00 H new ATOM 805 N PHE A 61 6.090 3.453 0.861 1.00 0.00 N ATOM 806 CA PHE A 61 6.079 4.478 -0.176 1.00 0.00 C ATOM 807 C PHE A 61 6.619 3.927 -1.492 1.00 0.00 C ATOM 808 O PHE A 61 5.957 4.000 -2.527 1.00 0.00 O ATOM 809 CB PHE A 61 6.910 5.686 0.263 1.00 0.00 C ATOM 810 CG PHE A 61 6.662 6.916 -0.563 1.00 0.00 C ATOM 811 CD1 PHE A 61 5.526 7.684 -0.363 1.00 0.00 C ATOM 812 CD2 PHE A 61 7.565 7.303 -1.540 1.00 0.00 C ATOM 813 CE1 PHE A 61 5.295 8.816 -1.121 1.00 0.00 C ATOM 814 CE2 PHE A 61 7.339 8.435 -2.301 1.00 0.00 C ATOM 815 CZ PHE A 61 6.203 9.192 -2.092 1.00 0.00 C ATOM 0 H PHE A 61 6.889 3.502 1.494 1.00 0.00 H new ATOM 0 HA PHE A 61 5.047 4.792 -0.330 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.690 5.909 1.307 1.00 0.00 H new ATOM 0 HB3 PHE A 61 7.968 5.429 0.208 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.813 7.394 0.394 1.00 0.00 H new ATOM 0 HD2 PHE A 61 8.455 6.714 -1.709 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.406 9.406 -0.955 1.00 0.00 H new ATOM 0 HE2 PHE A 61 8.051 8.727 -3.059 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.025 10.076 -2.686 1.00 0.00 H new ATOM 825 N ASP A 62 7.827 3.375 -1.444 1.00 0.00 N ATOM 826 CA ASP A 62 8.457 2.810 -2.631 1.00 0.00 C ATOM 827 C ASP A 62 7.564 1.750 -3.269 1.00 0.00 C ATOM 828 O ASP A 62 7.318 1.775 -4.475 1.00 0.00 O ATOM 829 CB ASP A 62 9.815 2.202 -2.274 1.00 0.00 C ATOM 830 CG ASP A 62 10.904 3.250 -2.156 1.00 0.00 C ATOM 831 OD1 ASP A 62 10.981 3.908 -1.098 1.00 0.00 O ATOM 832 OD2 ASP A 62 11.680 3.412 -3.121 1.00 0.00 O ATOM 0 H ASP A 62 8.389 3.307 -0.596 1.00 0.00 H new ATOM 0 HA ASP A 62 8.606 3.615 -3.350 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.731 1.661 -1.331 1.00 0.00 H new ATOM 0 HB3 ASP A 62 10.096 1.474 -3.035 1.00 0.00 H new ATOM 837 N SER A 63 7.081 0.820 -2.451 1.00 0.00 N ATOM 838 CA SER A 63 6.219 -0.252 -2.935 1.00 0.00 C ATOM 839 C SER A 63 5.215 0.278 -3.954 1.00 0.00 C ATOM 840 O SER A 63 4.981 -0.341 -4.993 1.00 0.00 O ATOM 841 CB SER A 63 5.480 -0.908 -1.768 1.00 0.00 C ATOM 842 OG SER A 63 4.350 -0.142 -1.384 1.00 0.00 O ATOM 0 H SER A 63 7.272 0.787 -1.450 1.00 0.00 H new ATOM 0 HA SER A 63 6.847 -0.998 -3.422 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.163 -1.912 -2.052 1.00 0.00 H new ATOM 0 HB3 SER A 63 6.156 -1.015 -0.920 1.00 0.00 H new ATOM 0 HG SER A 63 4.647 0.684 -0.948 1.00 0.00 H new ATOM 848 N LEU A 64 4.623 1.428 -3.650 1.00 0.00 N ATOM 849 CA LEU A 64 3.643 2.043 -4.538 1.00 0.00 C ATOM 850 C LEU A 64 4.143 2.050 -5.979 1.00 0.00 C ATOM 851 O LEU A 64 3.388 1.773 -6.912 1.00 0.00 O ATOM 852 CB LEU A 64 3.341 3.472 -4.085 1.00 0.00 C ATOM 853 CG LEU A 64 2.915 3.637 -2.625 1.00 0.00 C ATOM 854 CD1 LEU A 64 2.679 5.104 -2.301 1.00 0.00 C ATOM 855 CD2 LEU A 64 1.664 2.819 -2.339 1.00 0.00 C ATOM 0 H LEU A 64 4.805 1.953 -2.795 1.00 0.00 H new ATOM 0 HA LEU A 64 2.728 1.453 -4.493 1.00 0.00 H new ATOM 0 HB2 LEU A 64 4.229 4.081 -4.255 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.552 3.874 -4.721 1.00 0.00 H new ATOM 0 HG LEU A 64 3.719 3.269 -1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.377 5.202 -1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 64 3.598 5.666 -2.467 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.893 5.497 -2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 64 1.375 2.948 -1.296 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.853 3.157 -2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.866 1.765 -2.532 1.00 0.00 H new ATOM 867 N LYS A 65 5.422 2.366 -6.155 1.00 0.00 N ATOM 868 CA LYS A 65 6.026 2.406 -7.481 1.00 0.00 C ATOM 869 C LYS A 65 6.131 1.004 -8.074 1.00 0.00 C ATOM 870 O LYS A 65 6.070 0.827 -9.289 1.00 0.00 O ATOM 871 CB LYS A 65 7.413 3.048 -7.414 1.00 0.00 C ATOM 872 CG LYS A 65 7.378 4.551 -7.200 1.00 0.00 C ATOM 873 CD LYS A 65 7.476 4.908 -5.726 1.00 0.00 C ATOM 874 CE LYS A 65 8.920 5.117 -5.298 1.00 0.00 C ATOM 875 NZ LYS A 65 9.019 5.956 -4.072 1.00 0.00 N ATOM 0 H LYS A 65 6.061 2.598 -5.394 1.00 0.00 H new ATOM 0 HA LYS A 65 5.385 3.007 -8.126 1.00 0.00 H new ATOM 0 HB2 LYS A 65 7.979 2.587 -6.604 1.00 0.00 H new ATOM 0 HB3 LYS A 65 7.948 2.834 -8.339 1.00 0.00 H new ATOM 0 HG2 LYS A 65 8.201 5.016 -7.743 1.00 0.00 H new ATOM 0 HG3 LYS A 65 6.454 4.957 -7.613 1.00 0.00 H new ATOM 0 HD2 LYS A 65 6.903 5.814 -5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.029 4.114 -5.128 1.00 0.00 H new ATOM 0 HE2 LYS A 65 9.388 4.150 -5.115 1.00 0.00 H new ATOM 0 HE3 LYS A 65 9.474 5.591 -6.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 9.686 5.519 -3.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 9.357 6.906 -4.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 8.083 6.031 -3.626 1.00 0.00 H new ATOM 889 N GLY A 66 6.287 0.010 -7.205 1.00 0.00 N ATOM 890 CA GLY A 66 6.397 -1.364 -7.661 1.00 0.00 C ATOM 891 C GLY A 66 7.763 -1.959 -7.386 1.00 0.00 C ATOM 892 O GLY A 66 7.946 -3.174 -7.466 1.00 0.00 O ATOM 0 H GLY A 66 6.339 0.131 -6.194 1.00 0.00 H new ATOM 0 HA2 GLY A 66 5.635 -1.969 -7.169 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.195 -1.405 -8.731 1.00 0.00 H new ATOM 896 N ARG A 67 8.726 -1.102 -7.063 1.00 0.00 N ATOM 897 CA ARG A 67 10.084 -1.550 -6.778 1.00 0.00 C ATOM 898 C ARG A 67 10.592 -0.949 -5.471 1.00 0.00 C ATOM 899 O ARG A 67 10.897 0.242 -5.399 1.00 0.00 O ATOM 900 CB ARG A 67 11.021 -1.167 -7.925 1.00 0.00 C ATOM 901 CG ARG A 67 10.836 -2.016 -9.172 1.00 0.00 C ATOM 902 CD ARG A 67 11.605 -3.324 -9.075 1.00 0.00 C ATOM 903 NE ARG A 67 13.048 -3.107 -9.020 1.00 0.00 N ATOM 904 CZ ARG A 67 13.943 -4.021 -9.379 1.00 0.00 C ATOM 905 NH1 ARG A 67 13.545 -5.207 -9.818 1.00 0.00 N ATOM 906 NH2 ARG A 67 15.239 -3.749 -9.301 1.00 0.00 N ATOM 0 H ARG A 67 8.591 -0.093 -6.992 1.00 0.00 H new ATOM 0 HA ARG A 67 10.068 -2.635 -6.677 1.00 0.00 H new ATOM 0 HB2 ARG A 67 10.859 -0.120 -8.181 1.00 0.00 H new ATOM 0 HB3 ARG A 67 12.053 -1.256 -7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 67 9.776 -2.226 -9.317 1.00 0.00 H new ATOM 0 HG3 ARG A 67 11.173 -1.459 -10.046 1.00 0.00 H new ATOM 0 HD2 ARG A 67 11.286 -3.867 -8.185 1.00 0.00 H new ATOM 0 HD3 ARG A 67 11.365 -3.950 -9.934 1.00 0.00 H new ATOM 0 HE ARG A 67 13.387 -2.204 -8.688 1.00 0.00 H new ATOM 0 HH11 ARG A 67 12.549 -5.420 -9.881 1.00 0.00 H new ATOM 0 HH12 ARG A 67 14.234 -5.907 -10.093 1.00 0.00 H new ATOM 0 HH21 ARG A 67 15.549 -2.837 -8.965 1.00 0.00 H new ATOM 0 HH22 ARG A 67 15.925 -4.452 -9.577 1.00 0.00 H new ATOM 920 N CYS A 68 10.679 -1.781 -4.438 1.00 0.00 N ATOM 921 CA CYS A 68 11.149 -1.334 -3.133 1.00 0.00 C ATOM 922 C CYS A 68 12.611 -1.715 -2.920 1.00 0.00 C ATOM 923 O CYS A 68 13.090 -2.709 -3.467 1.00 0.00 O ATOM 924 CB CYS A 68 10.286 -1.938 -2.023 1.00 0.00 C ATOM 925 SG CYS A 68 10.732 -1.380 -0.347 1.00 0.00 S ATOM 0 H CYS A 68 10.430 -2.769 -4.480 1.00 0.00 H new ATOM 0 HA CYS A 68 11.067 -0.248 -3.098 1.00 0.00 H new ATOM 0 HB2 CYS A 68 9.242 -1.687 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 68 10.366 -3.024 -2.066 1.00 0.00 H new ATOM 0 HG CYS A 68 9.766 -0.661 0.142 1.00 0.00 H new ATOM 930 N SER A 69 13.314 -0.919 -2.122 1.00 0.00 N ATOM 931 CA SER A 69 14.723 -1.170 -1.839 1.00 0.00 C ATOM 932 C SER A 69 14.916 -1.610 -0.392 1.00 0.00 C ATOM 933 O SER A 69 15.556 -2.626 -0.120 1.00 0.00 O ATOM 934 CB SER A 69 15.553 0.085 -2.118 1.00 0.00 C ATOM 935 OG SER A 69 16.939 -0.211 -2.120 1.00 0.00 O ATOM 0 H SER A 69 12.932 -0.094 -1.659 1.00 0.00 H new ATOM 0 HA SER A 69 15.062 -1.973 -2.493 1.00 0.00 H new ATOM 0 HB2 SER A 69 15.267 0.508 -3.081 1.00 0.00 H new ATOM 0 HB3 SER A 69 15.340 0.841 -1.362 1.00 0.00 H new ATOM 0 HG SER A 69 17.448 0.607 -2.302 1.00 0.00 H new ATOM 941 N ARG A 70 14.359 -0.837 0.535 1.00 0.00 N ATOM 942 CA ARG A 70 14.470 -1.146 1.955 1.00 0.00 C ATOM 943 C ARG A 70 14.456 -2.654 2.187 1.00 0.00 C ATOM 944 O ARG A 70 13.469 -3.327 1.893 1.00 0.00 O ATOM 945 CB ARG A 70 13.328 -0.489 2.733 1.00 0.00 C ATOM 946 CG ARG A 70 13.653 0.913 3.223 1.00 0.00 C ATOM 947 CD ARG A 70 12.814 1.287 4.435 1.00 0.00 C ATOM 948 NE ARG A 70 12.649 2.733 4.562 1.00 0.00 N ATOM 949 CZ ARG A 70 13.554 3.530 5.120 1.00 0.00 C ATOM 950 NH1 ARG A 70 14.681 3.024 5.602 1.00 0.00 N ATOM 951 NH2 ARG A 70 13.331 4.835 5.198 1.00 0.00 N ATOM 0 H ARG A 70 13.826 0.008 0.328 1.00 0.00 H new ATOM 0 HA ARG A 70 15.420 -0.750 2.313 1.00 0.00 H new ATOM 0 HB2 ARG A 70 12.444 -0.447 2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 70 13.076 -1.115 3.589 1.00 0.00 H new ATOM 0 HG2 ARG A 70 14.711 0.974 3.478 1.00 0.00 H new ATOM 0 HG3 ARG A 70 13.476 1.630 2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 70 11.834 0.816 4.357 1.00 0.00 H new ATOM 0 HD3 ARG A 70 13.285 0.895 5.337 1.00 0.00 H new ATOM 0 HE ARG A 70 11.792 3.154 4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 70 14.855 2.021 5.545 1.00 0.00 H new ATOM 0 HH12 ARG A 70 15.374 3.638 6.030 1.00 0.00 H new ATOM 0 HH21 ARG A 70 12.464 5.227 4.830 1.00 0.00 H new ATOM 0 HH22 ARG A 70 14.026 5.446 5.626 1.00 0.00 H new ATOM 965 N GLU A 71 15.558 -3.177 2.716 1.00 0.00 N ATOM 966 CA GLU A 71 15.671 -4.605 2.985 1.00 0.00 C ATOM 967 C GLU A 71 14.595 -5.061 3.967 1.00 0.00 C ATOM 968 O GLU A 71 13.643 -5.741 3.588 1.00 0.00 O ATOM 969 CB GLU A 71 17.058 -4.933 3.543 1.00 0.00 C ATOM 970 CG GLU A 71 17.325 -6.423 3.673 1.00 0.00 C ATOM 971 CD GLU A 71 16.353 -7.110 4.613 1.00 0.00 C ATOM 972 OE1 GLU A 71 16.355 -6.777 5.816 1.00 0.00 O ATOM 973 OE2 GLU A 71 15.591 -7.981 4.144 1.00 0.00 O ATOM 0 H GLU A 71 16.384 -2.633 2.966 1.00 0.00 H new ATOM 0 HA GLU A 71 15.530 -5.138 2.045 1.00 0.00 H new ATOM 0 HB2 GLU A 71 17.815 -4.492 2.894 1.00 0.00 H new ATOM 0 HB3 GLU A 71 17.166 -4.466 4.522 1.00 0.00 H new ATOM 0 HG2 GLU A 71 17.262 -6.887 2.689 1.00 0.00 H new ATOM 0 HG3 GLU A 71 18.342 -6.576 4.033 1.00 0.00 H new ATOM 980 N ASN A 72 14.756 -4.681 5.230 1.00 0.00 N ATOM 981 CA ASN A 72 13.800 -5.051 6.267 1.00 0.00 C ATOM 982 C ASN A 72 12.656 -4.044 6.337 1.00 0.00 C ATOM 983 O ASN A 72 12.130 -3.759 7.413 1.00 0.00 O ATOM 984 CB ASN A 72 14.499 -5.142 7.626 1.00 0.00 C ATOM 985 CG ASN A 72 13.530 -5.434 8.755 1.00 0.00 C ATOM 986 OD1 ASN A 72 13.200 -4.552 9.549 1.00 0.00 O ATOM 987 ND2 ASN A 72 13.070 -6.677 8.833 1.00 0.00 N ATOM 0 H ASN A 72 15.539 -4.117 5.560 1.00 0.00 H new ATOM 0 HA ASN A 72 13.386 -6.027 6.013 1.00 0.00 H new ATOM 0 HB2 ASN A 72 15.257 -5.924 7.590 1.00 0.00 H new ATOM 0 HB3 ASN A 72 15.017 -4.205 7.829 1.00 0.00 H new ATOM 0 HD21 ASN A 72 12.416 -6.933 9.573 1.00 0.00 H new ATOM 0 HD22 ASN A 72 13.371 -7.376 8.153 1.00 0.00 H new ATOM 994 N CYS A 73 12.276 -3.508 5.183 1.00 0.00 N ATOM 995 CA CYS A 73 11.195 -2.532 5.111 1.00 0.00 C ATOM 996 C CYS A 73 10.118 -2.837 6.147 1.00 0.00 C ATOM 997 O CYS A 73 9.435 -3.859 6.068 1.00 0.00 O ATOM 998 CB CYS A 73 10.582 -2.521 3.709 1.00 0.00 C ATOM 999 SG CYS A 73 9.595 -1.035 3.341 1.00 0.00 S ATOM 0 H CYS A 73 12.701 -3.733 4.283 1.00 0.00 H new ATOM 0 HA CYS A 73 11.612 -1.548 5.325 1.00 0.00 H new ATOM 0 HB2 CYS A 73 11.382 -2.604 2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 73 9.950 -3.402 3.593 1.00 0.00 H new ATOM 0 HG CYS A 73 8.402 -1.389 2.965 1.00 0.00 H new ATOM 1004 N LYS A 74 9.970 -1.944 7.120 1.00 0.00 N ATOM 1005 CA LYS A 74 8.975 -2.115 8.172 1.00 0.00 C ATOM 1006 C LYS A 74 7.585 -1.736 7.673 1.00 0.00 C ATOM 1007 O LYS A 74 6.601 -1.844 8.405 1.00 0.00 O ATOM 1008 CB LYS A 74 9.340 -1.264 9.391 1.00 0.00 C ATOM 1009 CG LYS A 74 8.998 0.207 9.230 1.00 0.00 C ATOM 1010 CD LYS A 74 9.129 0.957 10.545 1.00 0.00 C ATOM 1011 CE LYS A 74 8.161 2.128 10.618 1.00 0.00 C ATOM 1012 NZ LYS A 74 6.844 1.725 11.185 1.00 0.00 N ATOM 0 H LYS A 74 10.527 -1.094 7.202 1.00 0.00 H new ATOM 0 HA LYS A 74 8.965 -3.166 8.460 1.00 0.00 H new ATOM 0 HB2 LYS A 74 8.821 -1.656 10.266 1.00 0.00 H new ATOM 0 HB3 LYS A 74 10.408 -1.361 9.585 1.00 0.00 H new ATOM 0 HG2 LYS A 74 9.657 0.656 8.487 1.00 0.00 H new ATOM 0 HG3 LYS A 74 7.980 0.306 8.854 1.00 0.00 H new ATOM 0 HD2 LYS A 74 8.940 0.275 11.374 1.00 0.00 H new ATOM 0 HD3 LYS A 74 10.150 1.320 10.658 1.00 0.00 H new ATOM 0 HE2 LYS A 74 8.593 2.919 11.231 1.00 0.00 H new ATOM 0 HE3 LYS A 74 8.015 2.542 9.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 6.213 2.551 11.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 6.419 0.988 10.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 6.979 1.354 12.147 1.00 0.00 H new ATOM 1026 N TYR A 75 7.510 -1.293 6.423 1.00 0.00 N ATOM 1027 CA TYR A 75 6.240 -0.897 5.826 1.00 0.00 C ATOM 1028 C TYR A 75 5.679 -2.013 4.950 1.00 0.00 C ATOM 1029 O TYR A 75 6.411 -2.651 4.192 1.00 0.00 O ATOM 1030 CB TYR A 75 6.416 0.377 4.999 1.00 0.00 C ATOM 1031 CG TYR A 75 6.856 1.572 5.814 1.00 0.00 C ATOM 1032 CD1 TYR A 75 8.156 1.668 6.297 1.00 0.00 C ATOM 1033 CD2 TYR A 75 5.973 2.605 6.102 1.00 0.00 C ATOM 1034 CE1 TYR A 75 8.562 2.758 7.042 1.00 0.00 C ATOM 1035 CE2 TYR A 75 6.371 3.699 6.846 1.00 0.00 C ATOM 1036 CZ TYR A 75 7.666 3.771 7.314 1.00 0.00 C ATOM 1037 OH TYR A 75 8.067 4.858 8.056 1.00 0.00 O ATOM 0 H TYR A 75 8.314 -1.199 5.803 1.00 0.00 H new ATOM 0 HA TYR A 75 5.533 -0.703 6.633 1.00 0.00 H new ATOM 0 HB2 TYR A 75 7.150 0.192 4.215 1.00 0.00 H new ATOM 0 HB3 TYR A 75 5.474 0.612 4.504 1.00 0.00 H new ATOM 0 HD1 TYR A 75 8.860 0.877 6.086 1.00 0.00 H new ATOM 0 HD2 TYR A 75 4.958 2.552 5.738 1.00 0.00 H new ATOM 0 HE1 TYR A 75 9.576 2.817 7.410 1.00 0.00 H new ATOM 0 HE2 TYR A 75 5.672 4.494 7.060 1.00 0.00 H new ATOM 0 HH TYR A 75 7.317 5.481 8.156 1.00 0.00 H new ATOM 1047 N LEU A 76 4.375 -2.242 5.058 1.00 0.00 N ATOM 1048 CA LEU A 76 3.713 -3.280 4.275 1.00 0.00 C ATOM 1049 C LEU A 76 3.461 -2.807 2.847 1.00 0.00 C ATOM 1050 O LEU A 76 3.255 -1.618 2.602 1.00 0.00 O ATOM 1051 CB LEU A 76 2.390 -3.677 4.934 1.00 0.00 C ATOM 1052 CG LEU A 76 1.381 -4.392 4.034 1.00 0.00 C ATOM 1053 CD1 LEU A 76 1.787 -5.842 3.824 1.00 0.00 C ATOM 1054 CD2 LEU A 76 -0.017 -4.308 4.630 1.00 0.00 C ATOM 0 H LEU A 76 3.755 -1.723 5.680 1.00 0.00 H new ATOM 0 HA LEU A 76 4.370 -4.149 4.240 1.00 0.00 H new ATOM 0 HB2 LEU A 76 2.610 -4.323 5.784 1.00 0.00 H new ATOM 0 HB3 LEU A 76 1.920 -2.777 5.330 1.00 0.00 H new ATOM 0 HG LEU A 76 1.371 -3.895 3.064 1.00 0.00 H new ATOM 0 HD11 LEU A 76 1.057 -6.335 3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 76 2.769 -5.880 3.354 1.00 0.00 H new ATOM 0 HD13 LEU A 76 1.826 -6.352 4.787 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -0.722 -4.822 3.977 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -0.023 -4.780 5.613 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -0.309 -3.262 4.728 1.00 0.00 H new ATOM 1066 N HIS A 77 3.478 -3.747 1.907 1.00 0.00 N ATOM 1067 CA HIS A 77 3.249 -3.427 0.502 1.00 0.00 C ATOM 1068 C HIS A 77 1.838 -3.825 0.078 1.00 0.00 C ATOM 1069 O HIS A 77 1.566 -4.979 -0.253 1.00 0.00 O ATOM 1070 CB HIS A 77 4.278 -4.136 -0.379 1.00 0.00 C ATOM 1071 CG HIS A 77 5.696 -3.808 -0.025 1.00 0.00 C ATOM 1072 ND1 HIS A 77 6.241 -3.374 1.135 1.00 0.00 N flip ATOM 1073 CD2 HIS A 77 6.739 -3.914 -0.921 1.00 0.00 C flip ATOM 1074 CE1 HIS A 77 7.590 -3.227 0.922 1.00 0.00 C flip ATOM 1075 NE2 HIS A 77 7.864 -3.560 -0.327 1.00 0.00 N flip ATOM 0 H HIS A 77 3.648 -4.736 2.092 1.00 0.00 H new ATOM 0 HA HIS A 77 3.357 -2.350 0.378 1.00 0.00 H new ATOM 0 HB2 HIS A 77 4.132 -5.213 -0.299 1.00 0.00 H new ATOM 0 HB3 HIS A 77 4.100 -3.866 -1.420 1.00 0.00 H new ATOM 0 HD2 HIS A 77 6.650 -4.236 -1.948 1.00 0.00 H new ATOM 0 HE1 HIS A 77 8.309 -2.894 1.656 1.00 0.00 H new ATOM 0 HE2 HIS A 77 8.788 -3.546 -0.759 1.00 0.00 H new ATOM 1083 N PRO A 78 0.919 -2.848 0.087 1.00 0.00 N ATOM 1084 CA PRO A 78 -0.479 -3.072 -0.294 1.00 0.00 C ATOM 1085 C PRO A 78 -0.636 -3.341 -1.787 1.00 0.00 C ATOM 1086 O PRO A 78 0.121 -2.837 -2.616 1.00 0.00 O ATOM 1087 CB PRO A 78 -1.166 -1.759 0.088 1.00 0.00 C ATOM 1088 CG PRO A 78 -0.082 -0.738 0.046 1.00 0.00 C ATOM 1089 CD PRO A 78 1.174 -1.449 0.469 1.00 0.00 C ATOM 0 HA PRO A 78 -0.901 -3.948 0.199 1.00 0.00 H new ATOM 0 HB2 PRO A 78 -1.968 -1.514 -0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 78 -1.614 -1.820 1.080 1.00 0.00 H new ATOM 0 HG2 PRO A 78 0.024 -0.322 -0.956 1.00 0.00 H new ATOM 0 HG3 PRO A 78 -0.303 0.094 0.715 1.00 0.00 H new ATOM 0 HD2 PRO A 78 2.052 -1.048 -0.037 1.00 0.00 H new ATOM 0 HD3 PRO A 78 1.350 -1.351 1.540 1.00 0.00 H new ATOM 1097 N PRO A 79 -1.643 -4.154 -2.140 1.00 0.00 N ATOM 1098 CA PRO A 79 -1.924 -4.507 -3.534 1.00 0.00 C ATOM 1099 C PRO A 79 -2.468 -3.327 -4.333 1.00 0.00 C ATOM 1100 O PRO A 79 -2.796 -2.281 -3.771 1.00 0.00 O ATOM 1101 CB PRO A 79 -2.984 -5.605 -3.416 1.00 0.00 C ATOM 1102 CG PRO A 79 -3.649 -5.350 -2.107 1.00 0.00 C ATOM 1103 CD PRO A 79 -2.585 -4.791 -1.204 1.00 0.00 C ATOM 0 HA PRO A 79 -1.024 -4.819 -4.064 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -3.697 -5.557 -4.239 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -2.532 -6.596 -3.444 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -4.475 -4.647 -2.219 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -4.067 -6.269 -1.696 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -2.996 -4.072 -0.496 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -2.102 -5.574 -0.619 1.00 0.00 H new ATOM 1111 N THR A 80 -2.561 -3.500 -5.648 1.00 0.00 N ATOM 1112 CA THR A 80 -3.064 -2.450 -6.523 1.00 0.00 C ATOM 1113 C THR A 80 -4.496 -2.071 -6.162 1.00 0.00 C ATOM 1114 O THR A 80 -4.781 -0.917 -5.840 1.00 0.00 O ATOM 1115 CB THR A 80 -3.016 -2.880 -8.002 1.00 0.00 C ATOM 1116 OG1 THR A 80 -1.689 -3.289 -8.350 1.00 0.00 O ATOM 1117 CG2 THR A 80 -3.455 -1.742 -8.911 1.00 0.00 C ATOM 0 H THR A 80 -2.294 -4.358 -6.130 1.00 0.00 H new ATOM 0 HA THR A 80 -2.416 -1.585 -6.382 1.00 0.00 H new ATOM 0 HB THR A 80 -3.701 -3.717 -8.136 1.00 0.00 H new ATOM 0 HG1 THR A 80 -1.667 -3.562 -9.291 1.00 0.00 H new ATOM 0 HG21 THR A 80 -3.413 -2.069 -9.950 1.00 0.00 H new ATOM 0 HG22 THR A 80 -4.476 -1.452 -8.663 1.00 0.00 H new ATOM 0 HG23 THR A 80 -2.791 -0.889 -8.772 1.00 0.00 H new ATOM 1125 N HIS A 81 -5.393 -3.050 -6.218 1.00 0.00 N ATOM 1126 CA HIS A 81 -6.797 -2.819 -5.895 1.00 0.00 C ATOM 1127 C HIS A 81 -6.932 -1.975 -4.631 1.00 0.00 C ATOM 1128 O HIS A 81 -7.953 -1.321 -4.415 1.00 0.00 O ATOM 1129 CB HIS A 81 -7.526 -4.151 -5.713 1.00 0.00 C ATOM 1130 CG HIS A 81 -7.010 -4.964 -4.566 1.00 0.00 C ATOM 1131 ND1 HIS A 81 -7.388 -5.002 -3.267 1.00 0.00 N flip ATOM 1132 CD2 HIS A 81 -5.979 -5.871 -4.691 1.00 0.00 C flip ATOM 1133 CE1 HIS A 81 -6.587 -5.923 -2.637 1.00 0.00 C flip ATOM 1134 NE2 HIS A 81 -5.746 -6.433 -3.518 1.00 0.00 N flip ATOM 0 H HIS A 81 -5.173 -4.010 -6.484 1.00 0.00 H new ATOM 0 HA HIS A 81 -7.250 -2.275 -6.724 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -8.588 -3.957 -5.561 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -7.436 -4.733 -6.630 1.00 0.00 H new ATOM 0 HD1 HIS A 81 -8.129 -4.450 -2.836 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -5.445 -6.088 -5.605 1.00 0.00 H new ATOM 0 HE1 HIS A 81 -6.637 -6.187 -1.591 1.00 0.00 H new ATOM 1142 N LEU A 82 -5.897 -1.994 -3.799 1.00 0.00 N ATOM 1143 CA LEU A 82 -5.899 -1.231 -2.556 1.00 0.00 C ATOM 1144 C LEU A 82 -5.193 0.108 -2.738 1.00 0.00 C ATOM 1145 O LEU A 82 -5.643 1.134 -2.227 1.00 0.00 O ATOM 1146 CB LEU A 82 -5.222 -2.031 -1.442 1.00 0.00 C ATOM 1147 CG LEU A 82 -6.077 -3.108 -0.774 1.00 0.00 C ATOM 1148 CD1 LEU A 82 -5.303 -3.784 0.347 1.00 0.00 C ATOM 1149 CD2 LEU A 82 -7.372 -2.509 -0.244 1.00 0.00 C ATOM 0 H LEU A 82 -5.045 -2.530 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.935 -1.039 -2.278 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -4.331 -2.506 -1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -4.886 -1.334 -0.674 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.328 -3.861 -1.521 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -5.927 -4.548 0.811 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -4.404 -4.248 -0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -5.022 -3.042 1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.968 -3.290 0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -7.142 -1.735 0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -7.935 -2.072 -1.069 1.00 0.00 H new ATOM 1161 N LYS A 83 -4.085 0.093 -3.471 1.00 0.00 N ATOM 1162 CA LYS A 83 -3.317 1.306 -3.724 1.00 0.00 C ATOM 1163 C LYS A 83 -4.239 2.514 -3.864 1.00 0.00 C ATOM 1164 O LYS A 83 -4.107 3.497 -3.134 1.00 0.00 O ATOM 1165 CB LYS A 83 -2.474 1.145 -4.991 1.00 0.00 C ATOM 1166 CG LYS A 83 -1.168 1.920 -4.955 1.00 0.00 C ATOM 1167 CD LYS A 83 -0.606 2.131 -6.351 1.00 0.00 C ATOM 1168 CE LYS A 83 0.313 0.990 -6.760 1.00 0.00 C ATOM 1169 NZ LYS A 83 0.429 0.875 -8.240 1.00 0.00 N ATOM 0 H LYS A 83 -3.698 -0.747 -3.901 1.00 0.00 H new ATOM 0 HA LYS A 83 -2.656 1.472 -2.874 1.00 0.00 H new ATOM 0 HB2 LYS A 83 -2.255 0.088 -5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 83 -3.058 1.474 -5.850 1.00 0.00 H new ATOM 0 HG2 LYS A 83 -1.330 2.886 -4.477 1.00 0.00 H new ATOM 0 HG3 LYS A 83 -0.441 1.382 -4.347 1.00 0.00 H new ATOM 0 HD2 LYS A 83 -1.425 2.214 -7.065 1.00 0.00 H new ATOM 0 HD3 LYS A 83 -0.057 3.072 -6.385 1.00 0.00 H new ATOM 0 HE2 LYS A 83 1.302 1.148 -6.329 1.00 0.00 H new ATOM 0 HE3 LYS A 83 -0.067 0.053 -6.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 1.064 0.086 -8.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 -0.511 0.699 -8.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 0.815 1.759 -8.628 1.00 0.00 H new ATOM 1183 N THR A 84 -5.173 2.433 -4.806 1.00 0.00 N ATOM 1184 CA THR A 84 -6.117 3.519 -5.041 1.00 0.00 C ATOM 1185 C THR A 84 -6.680 4.052 -3.729 1.00 0.00 C ATOM 1186 O THR A 84 -6.752 5.262 -3.520 1.00 0.00 O ATOM 1187 CB THR A 84 -7.282 3.066 -5.941 1.00 0.00 C ATOM 1188 OG1 THR A 84 -6.779 2.609 -7.201 1.00 0.00 O ATOM 1189 CG2 THR A 84 -8.267 4.204 -6.165 1.00 0.00 C ATOM 0 H THR A 84 -5.296 1.627 -5.419 1.00 0.00 H new ATOM 0 HA THR A 84 -5.566 4.313 -5.545 1.00 0.00 H new ATOM 0 HB THR A 84 -7.802 2.249 -5.440 1.00 0.00 H new ATOM 0 HG1 THR A 84 -7.526 2.321 -7.766 1.00 0.00 H new ATOM 0 HG21 THR A 84 -9.081 3.860 -6.803 1.00 0.00 H new ATOM 0 HG22 THR A 84 -8.671 4.530 -5.206 1.00 0.00 H new ATOM 0 HG23 THR A 84 -7.756 5.038 -6.646 1.00 0.00 H new ATOM 1197 N GLN A 85 -7.077 3.140 -2.847 1.00 0.00 N ATOM 1198 CA GLN A 85 -7.635 3.519 -1.554 1.00 0.00 C ATOM 1199 C GLN A 85 -6.775 4.586 -0.883 1.00 0.00 C ATOM 1200 O GLN A 85 -7.290 5.581 -0.371 1.00 0.00 O ATOM 1201 CB GLN A 85 -7.750 2.294 -0.646 1.00 0.00 C ATOM 1202 CG GLN A 85 -8.925 2.360 0.317 1.00 0.00 C ATOM 1203 CD GLN A 85 -8.667 1.601 1.604 1.00 0.00 C ATOM 1204 OE1 GLN A 85 -8.162 2.161 2.578 1.00 0.00 O ATOM 1205 NE2 GLN A 85 -9.013 0.319 1.616 1.00 0.00 N ATOM 0 H GLN A 85 -7.023 2.134 -3.004 1.00 0.00 H new ATOM 0 HA GLN A 85 -8.630 3.932 -1.722 1.00 0.00 H new ATOM 0 HB2 GLN A 85 -7.847 1.401 -1.264 1.00 0.00 H new ATOM 0 HB3 GLN A 85 -6.828 2.187 -0.075 1.00 0.00 H new ATOM 0 HG2 GLN A 85 -9.140 3.403 0.551 1.00 0.00 H new ATOM 0 HG3 GLN A 85 -9.812 1.953 -0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 85 -9.429 -0.105 0.787 1.00 0.00 H new ATOM 0 HE22 GLN A 85 -8.863 -0.242 2.455 1.00 0.00 H new ATOM 1214 N LEU A 86 -5.464 4.371 -0.889 1.00 0.00 N ATOM 1215 CA LEU A 86 -4.532 5.314 -0.280 1.00 0.00 C ATOM 1216 C LEU A 86 -4.804 6.736 -0.761 1.00 0.00 C ATOM 1217 O LEU A 86 -4.843 7.674 0.034 1.00 0.00 O ATOM 1218 CB LEU A 86 -3.091 4.920 -0.606 1.00 0.00 C ATOM 1219 CG LEU A 86 -2.623 3.572 -0.056 1.00 0.00 C ATOM 1220 CD1 LEU A 86 -1.305 3.163 -0.695 1.00 0.00 C ATOM 1221 CD2 LEU A 86 -2.487 3.632 1.458 1.00 0.00 C ATOM 0 H LEU A 86 -5.023 3.553 -1.308 1.00 0.00 H new ATOM 0 HA LEU A 86 -4.675 5.282 0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -2.975 4.908 -1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -2.428 5.696 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 86 -3.372 2.820 -0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -0.988 2.201 -0.291 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -1.434 3.079 -1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -0.547 3.915 -0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 86 -2.153 2.664 1.832 1.00 0.00 H new ATOM 0 HD22 LEU A 86 -1.758 4.396 1.728 1.00 0.00 H new ATOM 0 HD23 LEU A 86 -3.452 3.879 1.901 1.00 0.00 H new