USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 433 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 58 THR OG1 : rot 115:sc= 0.869 USER MOD Set 1.2: A 60 ASN :FLIP amide:sc= -3.4! F(o=-4.9,f=-2.5!) USER MOD Set 2.1: A 38 CYS SG : rot 175:sc= 0.116 USER MOD Set 2.2: A 41 CYS SG : rot -74:sc= -1.66 USER MOD Set 2.3: A 61 CYS SG : rot 42:sc= 0.758 USER MOD Set 2.4: A 63 GLN : amide:sc= 0.406 K(o=2.2,f=1.3) USER MOD Set 2.5: A 64 CYS SG : rot -60:sc= 1.32 USER MOD Set 2.6: A 66 THR OG1 : rot 119:sc= 1.31 USER MOD Set 3.1: A 19 CYS SG : rot 27:sc= -0.695 USER MOD Set 3.2: A 22 CYS SG : rot -47:sc= -0.733 USER MOD Set 3.3: A 46 CYS SG : rot -52:sc= -2.84! USER MOD Set 3.4: A 49 CYS SG : rot 93:sc= 0.837! USER MOD Single : A 17 GLN : amide:sc= -0.737 K(o=-0.74,f=-2.1) USER MOD Single : A 25 GLN : amide:sc= -0.0575 K(o=-0.057,f=-1.1) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00267 USER MOD Single : A 39 ASN : amide:sc= -1.17 K(o=-1.2,f=-1.9!) USER MOD Single : A 50 TYR OH : rot -33:sc= 0.716 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 65 LYS NZ :NH3+ -137:sc= 0.604 (180deg=-0.145) USER MOD Single : A 68 TYR OH : rot 180:sc= -0.0679 USER MOD Single : A 69 LYS NZ :NH3+ -128:sc= 1.25 (180deg=0.48) USER MOD Single : A 74 SER OG : rot -5:sc= 0.749! USER MOD ----------------------------------------------------------------- ATOM 190 N ASP A 15 -8.687 17.534 4.895 1.00 0.00 N ATOM 191 CA ASP A 15 -9.356 16.842 3.800 1.00 0.00 C ATOM 192 C ASP A 15 -9.568 15.369 4.136 1.00 0.00 C ATOM 193 O ASP A 15 -10.646 14.819 3.913 1.00 0.00 O ATOM 194 CB ASP A 15 -8.540 16.971 2.513 1.00 0.00 C ATOM 195 CG ASP A 15 -8.767 15.810 1.564 1.00 0.00 C ATOM 196 OD1 ASP A 15 -9.918 15.626 1.116 1.00 0.00 O ATOM 197 OD2 ASP A 15 -7.793 15.087 1.270 1.00 0.00 O ATOM 0 HA ASP A 15 -10.331 17.306 3.652 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.802 17.903 2.012 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.481 17.031 2.762 1.00 0.00 H new ATOM 202 N GLY A 16 -8.531 14.735 4.675 1.00 0.00 N ATOM 203 CA GLY A 16 -8.624 13.331 5.032 1.00 0.00 C ATOM 204 C GLY A 16 -7.499 12.506 4.439 1.00 0.00 C ATOM 205 O GLY A 16 -7.001 11.577 5.074 1.00 0.00 O ATOM 0 H GLY A 16 -7.629 15.168 4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.609 13.234 6.118 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.580 12.935 4.690 1.00 0.00 H new ATOM 209 N GLN A 17 -7.099 12.845 3.217 1.00 0.00 N ATOM 210 CA GLN A 17 -6.028 12.127 2.538 1.00 0.00 C ATOM 211 C GLN A 17 -4.926 11.737 3.518 1.00 0.00 C ATOM 212 O GLN A 17 -4.230 10.741 3.322 1.00 0.00 O ATOM 213 CB GLN A 17 -5.445 12.983 1.412 1.00 0.00 C ATOM 214 CG GLN A 17 -6.297 12.996 0.154 1.00 0.00 C ATOM 215 CD GLN A 17 -6.010 14.191 -0.733 1.00 0.00 C ATOM 216 OE1 GLN A 17 -5.131 15.002 -0.438 1.00 0.00 O ATOM 217 NE2 GLN A 17 -6.753 14.308 -1.828 1.00 0.00 N ATOM 0 H GLN A 17 -7.501 13.612 2.678 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.449 11.216 2.112 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.324 14.006 1.770 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.450 12.613 1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.120 12.080 -0.409 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.351 13.000 0.433 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.471 13.613 -2.034 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.606 15.093 -2.463 1.00 0.00 H new ATOM 226 N PHE A 18 -4.774 12.529 4.574 1.00 0.00 N ATOM 227 CA PHE A 18 -3.756 12.268 5.586 1.00 0.00 C ATOM 228 C PHE A 18 -3.965 10.899 6.227 1.00 0.00 C ATOM 229 O PHE A 18 -5.015 10.628 6.811 1.00 0.00 O ATOM 230 CB PHE A 18 -3.783 13.356 6.660 1.00 0.00 C ATOM 231 CG PHE A 18 -3.514 14.734 6.125 1.00 0.00 C ATOM 232 CD1 PHE A 18 -4.539 15.494 5.586 1.00 0.00 C ATOM 233 CD2 PHE A 18 -2.236 15.268 6.161 1.00 0.00 C ATOM 234 CE1 PHE A 18 -4.295 16.762 5.093 1.00 0.00 C ATOM 235 CE2 PHE A 18 -1.986 16.535 5.670 1.00 0.00 C ATOM 236 CZ PHE A 18 -3.016 17.283 5.134 1.00 0.00 C ATOM 0 H PHE A 18 -5.343 13.357 4.752 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.782 12.276 5.096 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.757 13.349 7.149 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.042 13.120 7.423 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.540 15.091 5.551 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.426 14.687 6.578 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.103 17.345 4.676 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.986 16.940 5.705 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.822 18.273 4.748 1.00 0.00 H new ATOM 246 N CYS A 19 -2.959 10.038 6.113 1.00 0.00 N ATOM 247 CA CYS A 19 -3.032 8.697 6.679 1.00 0.00 C ATOM 248 C CYS A 19 -3.536 8.741 8.119 1.00 0.00 C ATOM 249 O CYS A 19 -3.354 9.736 8.820 1.00 0.00 O ATOM 250 CB CYS A 19 -1.658 8.025 6.628 1.00 0.00 C ATOM 251 SG CYS A 19 -1.602 6.388 7.425 1.00 0.00 S ATOM 0 H CYS A 19 -2.083 10.246 5.633 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.736 8.116 6.084 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.355 7.921 5.586 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.928 8.677 7.109 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.783 5.846 7.386 1.00 0.00 H new ATOM 256 N GLU A 20 -4.169 7.655 8.551 1.00 0.00 N ATOM 257 CA GLU A 20 -4.700 7.571 9.907 1.00 0.00 C ATOM 258 C GLU A 20 -3.820 6.682 10.781 1.00 0.00 C ATOM 259 O GLU A 20 -3.564 6.995 11.944 1.00 0.00 O ATOM 260 CB GLU A 20 -6.130 7.029 9.886 1.00 0.00 C ATOM 261 CG GLU A 20 -7.185 8.103 9.682 1.00 0.00 C ATOM 262 CD GLU A 20 -7.594 8.773 10.980 1.00 0.00 C ATOM 263 OE1 GLU A 20 -8.484 8.234 11.670 1.00 0.00 O ATOM 264 OE2 GLU A 20 -7.024 9.835 11.304 1.00 0.00 O ATOM 0 H GLU A 20 -4.327 6.822 7.983 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.707 8.575 10.330 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.218 6.290 9.090 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.327 6.511 10.825 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.803 8.856 8.993 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.064 7.660 9.214 1.00 0.00 H new ATOM 271 N ILE A 21 -3.362 5.572 10.213 1.00 0.00 N ATOM 272 CA ILE A 21 -2.511 4.637 10.940 1.00 0.00 C ATOM 273 C ILE A 21 -1.395 5.370 11.678 1.00 0.00 C ATOM 274 O ILE A 21 -1.337 5.357 12.908 1.00 0.00 O ATOM 275 CB ILE A 21 -1.886 3.593 9.995 1.00 0.00 C ATOM 276 CG1 ILE A 21 -2.982 2.789 9.293 1.00 0.00 C ATOM 277 CG2 ILE A 21 -0.956 2.670 10.767 1.00 0.00 C ATOM 278 CD1 ILE A 21 -2.447 1.741 8.342 1.00 0.00 C ATOM 0 H ILE A 21 -3.566 5.298 9.252 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.148 4.126 11.662 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.301 4.114 9.237 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.603 2.302 10.045 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.627 3.473 8.742 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.522 1.938 10.086 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.159 3.256 11.225 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.519 2.153 11.544 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.279 1.210 7.880 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.850 2.223 7.568 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.826 1.034 8.892 1.00 0.00 H new ATOM 290 N CYS A 22 -0.512 6.009 10.919 1.00 0.00 N ATOM 291 CA CYS A 22 0.602 6.749 11.500 1.00 0.00 C ATOM 292 C CYS A 22 0.276 8.237 11.595 1.00 0.00 C ATOM 293 O CYS A 22 0.570 8.885 12.599 1.00 0.00 O ATOM 294 CB CYS A 22 1.868 6.546 10.665 1.00 0.00 C ATOM 295 SG CYS A 22 1.798 7.307 9.011 1.00 0.00 S ATOM 0 H CYS A 22 -0.546 6.030 9.900 1.00 0.00 H new ATOM 0 HA CYS A 22 0.773 6.367 12.506 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.718 6.959 11.208 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.050 5.477 10.554 1.00 0.00 H new ATOM 0 HG CYS A 22 0.673 6.998 8.438 1.00 0.00 H new ATOM 300 N GLY A 23 -0.335 8.772 10.542 1.00 0.00 N ATOM 301 CA GLY A 23 -0.691 10.179 10.527 1.00 0.00 C ATOM 302 C GLY A 23 -0.126 10.907 9.324 1.00 0.00 C ATOM 303 O GLY A 23 -0.812 11.720 8.703 1.00 0.00 O ATOM 0 H GLY A 23 -0.590 8.256 9.700 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.777 10.276 10.530 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.327 10.653 11.439 1.00 0.00 H new ATOM 307 N ASP A 24 1.128 10.617 8.994 1.00 0.00 N ATOM 308 CA ASP A 24 1.785 11.251 7.857 1.00 0.00 C ATOM 309 C ASP A 24 0.792 11.507 6.728 1.00 0.00 C ATOM 310 O ASP A 24 -0.161 10.750 6.544 1.00 0.00 O ATOM 311 CB ASP A 24 2.935 10.377 7.353 1.00 0.00 C ATOM 312 CG ASP A 24 4.159 10.461 8.244 1.00 0.00 C ATOM 313 OD1 ASP A 24 4.003 10.793 9.438 1.00 0.00 O ATOM 314 OD2 ASP A 24 5.273 10.193 7.748 1.00 0.00 O ATOM 0 H ASP A 24 1.710 9.947 9.498 1.00 0.00 H new ATOM 0 HA ASP A 24 2.185 12.209 8.188 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.602 9.341 7.295 1.00 0.00 H new ATOM 0 HB3 ASP A 24 3.204 10.682 6.342 1.00 0.00 H new ATOM 319 N GLN A 25 1.021 12.579 5.976 1.00 0.00 N ATOM 320 CA GLN A 25 0.144 12.935 4.867 1.00 0.00 C ATOM 321 C GLN A 25 0.381 12.018 3.671 1.00 0.00 C ATOM 322 O GLN A 25 1.473 11.995 3.101 1.00 0.00 O ATOM 323 CB GLN A 25 0.368 14.392 4.460 1.00 0.00 C ATOM 324 CG GLN A 25 -0.511 14.843 3.304 1.00 0.00 C ATOM 325 CD GLN A 25 -0.174 16.241 2.826 1.00 0.00 C ATOM 326 OE1 GLN A 25 0.916 16.752 3.082 1.00 0.00 O ATOM 327 NE2 GLN A 25 -1.112 16.870 2.126 1.00 0.00 N ATOM 0 H GLN A 25 1.806 13.216 6.115 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.887 12.812 5.197 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.180 15.034 5.321 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.414 14.527 4.184 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.402 14.144 2.475 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.556 14.811 3.613 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.002 16.409 1.936 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.942 17.814 1.778 1.00 0.00 H new ATOM 336 N ILE A 26 -0.648 11.266 3.296 1.00 0.00 N ATOM 337 CA ILE A 26 -0.551 10.349 2.167 1.00 0.00 C ATOM 338 C ILE A 26 -0.086 11.073 0.908 1.00 0.00 C ATOM 339 O ILE A 26 -0.781 11.946 0.389 1.00 0.00 O ATOM 340 CB ILE A 26 -1.900 9.662 1.882 1.00 0.00 C ATOM 341 CG1 ILE A 26 -2.346 8.843 3.095 1.00 0.00 C ATOM 342 CG2 ILE A 26 -1.794 8.778 0.648 1.00 0.00 C ATOM 343 CD1 ILE A 26 -3.676 8.150 2.900 1.00 0.00 C ATOM 0 H ILE A 26 -1.558 11.274 3.757 1.00 0.00 H new ATOM 0 HA ILE A 26 0.183 9.591 2.439 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.649 10.430 1.691 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.585 8.095 3.318 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.411 9.500 3.963 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.755 8.299 0.460 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.517 9.387 -0.213 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.034 8.014 0.812 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.929 7.588 3.799 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.449 8.894 2.707 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.610 7.467 2.053 1.00 0.00 H new ATOM 355 N GLY A 27 1.094 10.703 0.420 1.00 0.00 N ATOM 356 CA GLY A 27 1.631 11.327 -0.776 1.00 0.00 C ATOM 357 C GLY A 27 0.897 10.899 -2.032 1.00 0.00 C ATOM 358 O GLY A 27 -0.301 10.614 -1.994 1.00 0.00 O ATOM 0 H GLY A 27 1.688 9.983 0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.571 12.411 -0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.687 11.074 -0.872 1.00 0.00 H new ATOM 362 N LEU A 28 1.616 10.855 -3.148 1.00 0.00 N ATOM 363 CA LEU A 28 1.026 10.461 -4.423 1.00 0.00 C ATOM 364 C LEU A 28 1.610 9.138 -4.908 1.00 0.00 C ATOM 365 O LEU A 28 2.699 8.739 -4.494 1.00 0.00 O ATOM 366 CB LEU A 28 1.257 11.549 -5.473 1.00 0.00 C ATOM 367 CG LEU A 28 0.648 12.918 -5.165 1.00 0.00 C ATOM 368 CD1 LEU A 28 1.169 13.964 -6.138 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.871 12.850 -5.216 1.00 0.00 C ATOM 0 H LEU A 28 2.608 11.087 -3.196 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.046 10.331 -4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.331 11.673 -5.608 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.854 11.200 -6.424 1.00 0.00 H new ATOM 0 HG LEU A 28 0.945 13.208 -4.157 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.725 14.932 -5.904 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.254 14.032 -6.053 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.902 13.679 -7.156 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.287 13.833 -4.994 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.188 12.538 -6.211 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.228 12.130 -4.479 1.00 0.00 H new ATOM 381 N THR A 29 0.881 8.462 -5.790 1.00 0.00 N ATOM 382 CA THR A 29 1.327 7.185 -6.332 1.00 0.00 C ATOM 383 C THR A 29 2.494 7.374 -7.294 1.00 0.00 C ATOM 384 O THR A 29 2.763 8.486 -7.749 1.00 0.00 O ATOM 385 CB THR A 29 0.185 6.457 -7.065 1.00 0.00 C ATOM 386 OG1 THR A 29 -0.189 7.188 -8.238 1.00 0.00 O ATOM 387 CG2 THR A 29 -1.024 6.293 -6.157 1.00 0.00 C ATOM 0 H THR A 29 -0.022 8.778 -6.144 1.00 0.00 H new ATOM 0 HA THR A 29 1.651 6.578 -5.487 1.00 0.00 H new ATOM 0 HB THR A 29 0.541 5.467 -7.352 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.914 6.718 -8.699 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.817 5.776 -6.697 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.744 5.711 -5.279 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.379 7.275 -5.843 1.00 0.00 H new ATOM 395 N VAL A 30 3.185 6.281 -7.601 1.00 0.00 N ATOM 396 CA VAL A 30 4.323 6.327 -8.511 1.00 0.00 C ATOM 397 C VAL A 30 3.997 7.140 -9.759 1.00 0.00 C ATOM 398 O VAL A 30 4.872 7.782 -10.339 1.00 0.00 O ATOM 399 CB VAL A 30 4.761 4.912 -8.934 1.00 0.00 C ATOM 400 CG1 VAL A 30 3.598 4.158 -9.562 1.00 0.00 C ATOM 401 CG2 VAL A 30 5.940 4.983 -9.892 1.00 0.00 C ATOM 0 H VAL A 30 2.977 5.353 -7.233 1.00 0.00 H new ATOM 0 HA VAL A 30 5.140 6.807 -7.972 1.00 0.00 H new ATOM 0 HB VAL A 30 5.078 4.368 -8.044 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.926 3.161 -9.854 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.786 4.075 -8.840 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.248 4.697 -10.442 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.236 3.974 -10.180 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.653 5.545 -10.781 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.777 5.481 -9.402 1.00 0.00 H new ATOM 411 N GLU A 31 2.732 7.108 -10.166 1.00 0.00 N ATOM 412 CA GLU A 31 2.291 7.842 -11.345 1.00 0.00 C ATOM 413 C GLU A 31 2.133 9.328 -11.034 1.00 0.00 C ATOM 414 O GLU A 31 2.746 10.177 -11.680 1.00 0.00 O ATOM 415 CB GLU A 31 0.967 7.275 -11.861 1.00 0.00 C ATOM 416 CG GLU A 31 0.815 7.359 -13.371 1.00 0.00 C ATOM 417 CD GLU A 31 0.159 8.650 -13.820 1.00 0.00 C ATOM 418 OE1 GLU A 31 -0.824 9.071 -13.175 1.00 0.00 O ATOM 419 OE2 GLU A 31 0.628 9.240 -14.816 1.00 0.00 O ATOM 0 H GLU A 31 1.995 6.582 -9.696 1.00 0.00 H new ATOM 0 HA GLU A 31 3.052 7.729 -12.117 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.884 6.233 -11.553 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.144 7.813 -11.391 1.00 0.00 H new ATOM 0 HG2 GLU A 31 1.797 7.274 -13.837 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.222 6.514 -13.720 1.00 0.00 H new ATOM 426 N GLY A 32 1.305 9.633 -10.039 1.00 0.00 N ATOM 427 CA GLY A 32 1.081 11.016 -9.659 1.00 0.00 C ATOM 428 C GLY A 32 -0.267 11.224 -8.997 1.00 0.00 C ATOM 429 O GLY A 32 -0.502 12.251 -8.361 1.00 0.00 O ATOM 0 H GLY A 32 0.786 8.948 -9.490 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.870 11.335 -8.978 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.149 11.648 -10.544 1.00 0.00 H new ATOM 433 N ASP A 33 -1.155 10.247 -9.149 1.00 0.00 N ATOM 434 CA ASP A 33 -2.488 10.328 -8.561 1.00 0.00 C ATOM 435 C ASP A 33 -2.424 10.166 -7.046 1.00 0.00 C ATOM 436 O ASP A 33 -1.356 9.926 -6.481 1.00 0.00 O ATOM 437 CB ASP A 33 -3.399 9.258 -9.163 1.00 0.00 C ATOM 438 CG ASP A 33 -3.855 9.607 -10.566 1.00 0.00 C ATOM 439 OD1 ASP A 33 -4.526 10.647 -10.730 1.00 0.00 O ATOM 440 OD2 ASP A 33 -3.540 8.840 -11.500 1.00 0.00 O ATOM 0 H ASP A 33 -0.976 9.391 -9.674 1.00 0.00 H new ATOM 0 HA ASP A 33 -2.899 11.312 -8.786 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.871 8.305 -9.183 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.271 9.126 -8.523 1.00 0.00 H new ATOM 445 N LEU A 34 -3.573 10.301 -6.392 1.00 0.00 N ATOM 446 CA LEU A 34 -3.648 10.170 -4.941 1.00 0.00 C ATOM 447 C LEU A 34 -3.572 8.706 -4.522 1.00 0.00 C ATOM 448 O LEU A 34 -4.345 7.873 -4.995 1.00 0.00 O ATOM 449 CB LEU A 34 -4.942 10.796 -4.420 1.00 0.00 C ATOM 450 CG LEU A 34 -5.038 10.975 -2.904 1.00 0.00 C ATOM 451 CD1 LEU A 34 -4.965 9.628 -2.202 1.00 0.00 C ATOM 452 CD2 LEU A 34 -3.936 11.899 -2.406 1.00 0.00 C ATOM 0 H LEU A 34 -4.465 10.501 -6.844 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.797 10.696 -4.508 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.065 11.772 -4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.778 10.178 -4.746 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.000 11.431 -2.671 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.035 9.775 -1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.789 8.998 -2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.018 9.144 -2.441 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.019 12.015 -1.325 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.964 11.471 -2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.034 12.873 -2.884 1.00 0.00 H new ATOM 464 N PHE A 35 -2.638 8.399 -3.628 1.00 0.00 N ATOM 465 CA PHE A 35 -2.462 7.035 -3.143 1.00 0.00 C ATOM 466 C PHE A 35 -3.541 6.677 -2.126 1.00 0.00 C ATOM 467 O PHE A 35 -3.488 7.100 -0.971 1.00 0.00 O ATOM 468 CB PHE A 35 -1.077 6.870 -2.513 1.00 0.00 C ATOM 469 CG PHE A 35 -0.792 5.469 -2.053 1.00 0.00 C ATOM 470 CD1 PHE A 35 -0.362 4.505 -2.950 1.00 0.00 C ATOM 471 CD2 PHE A 35 -0.953 5.116 -0.723 1.00 0.00 C ATOM 472 CE1 PHE A 35 -0.099 3.215 -2.529 1.00 0.00 C ATOM 473 CE2 PHE A 35 -0.691 3.828 -0.295 1.00 0.00 C ATOM 474 CZ PHE A 35 -0.263 2.876 -1.200 1.00 0.00 C ATOM 0 H PHE A 35 -1.991 9.077 -3.225 1.00 0.00 H new ATOM 0 HA PHE A 35 -2.550 6.359 -3.994 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.319 7.167 -3.238 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.990 7.548 -1.664 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.231 4.764 -3.990 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.287 5.857 -0.012 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.235 2.472 -3.239 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.821 3.566 0.745 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.057 1.869 -0.869 1.00 0.00 H new ATOM 484 N VAL A 36 -4.522 5.893 -2.564 1.00 0.00 N ATOM 485 CA VAL A 36 -5.615 5.476 -1.693 1.00 0.00 C ATOM 486 C VAL A 36 -5.612 3.965 -1.494 1.00 0.00 C ATOM 487 O VAL A 36 -6.319 3.236 -2.189 1.00 0.00 O ATOM 488 CB VAL A 36 -6.980 5.906 -2.261 1.00 0.00 C ATOM 489 CG1 VAL A 36 -7.080 5.553 -3.737 1.00 0.00 C ATOM 490 CG2 VAL A 36 -8.111 5.263 -1.472 1.00 0.00 C ATOM 0 H VAL A 36 -4.582 5.534 -3.517 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.460 5.966 -0.732 1.00 0.00 H new ATOM 0 HB VAL A 36 -7.070 6.988 -2.165 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -8.052 5.865 -4.121 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.291 6.065 -4.288 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.969 4.476 -3.862 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.069 5.578 -1.887 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.027 4.178 -1.535 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -8.048 5.572 -0.429 1.00 0.00 H new ATOM 500 N ALA A 37 -4.813 3.501 -0.539 1.00 0.00 N ATOM 501 CA ALA A 37 -4.720 2.076 -0.246 1.00 0.00 C ATOM 502 C ALA A 37 -6.085 1.404 -0.353 1.00 0.00 C ATOM 503 O ALA A 37 -6.269 0.470 -1.135 1.00 0.00 O ATOM 504 CB ALA A 37 -4.131 1.859 1.140 1.00 0.00 C ATOM 0 H ALA A 37 -4.221 4.091 0.045 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.060 1.621 -0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.068 0.790 1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.134 2.297 1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.769 2.334 1.885 1.00 0.00 H new ATOM 510 N CYS A 38 -7.040 1.883 0.437 1.00 0.00 N ATOM 511 CA CYS A 38 -8.388 1.328 0.432 1.00 0.00 C ATOM 512 C CYS A 38 -9.389 2.336 -0.126 1.00 0.00 C ATOM 513 O CYS A 38 -9.306 3.530 0.157 1.00 0.00 O ATOM 514 CB CYS A 38 -8.797 0.917 1.847 1.00 0.00 C ATOM 515 SG CYS A 38 -10.072 -0.384 1.904 1.00 0.00 S ATOM 0 H CYS A 38 -6.905 2.655 1.090 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.390 0.447 -0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.914 0.569 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -9.165 1.795 2.377 1.00 0.00 H new ATOM 0 HG CYS A 38 -10.278 -0.736 3.138 1.00 0.00 H new ATOM 520 N ASN A 39 -10.334 1.844 -0.921 1.00 0.00 N ATOM 521 CA ASN A 39 -11.351 2.701 -1.520 1.00 0.00 C ATOM 522 C ASN A 39 -12.747 2.284 -1.069 1.00 0.00 C ATOM 523 O ASN A 39 -13.596 3.128 -0.784 1.00 0.00 O ATOM 524 CB ASN A 39 -11.258 2.649 -3.046 1.00 0.00 C ATOM 525 CG ASN A 39 -12.525 3.140 -3.720 1.00 0.00 C ATOM 526 OD1 ASN A 39 -13.269 3.943 -3.157 1.00 0.00 O ATOM 527 ND2 ASN A 39 -12.775 2.658 -4.931 1.00 0.00 N ATOM 0 H ASN A 39 -10.417 0.857 -1.165 1.00 0.00 H new ATOM 0 HA ASN A 39 -11.171 3.723 -1.187 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -10.415 3.256 -3.377 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -11.056 1.625 -3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -13.612 2.952 -5.434 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -12.130 1.994 -5.359 1.00 0.00 H new ATOM 534 N GLU A 40 -12.978 0.976 -1.008 1.00 0.00 N ATOM 535 CA GLU A 40 -14.272 0.447 -0.593 1.00 0.00 C ATOM 536 C GLU A 40 -14.804 1.204 0.621 1.00 0.00 C ATOM 537 O GLU A 40 -15.874 1.811 0.567 1.00 0.00 O ATOM 538 CB GLU A 40 -14.158 -1.044 -0.269 1.00 0.00 C ATOM 539 CG GLU A 40 -13.803 -1.903 -1.471 1.00 0.00 C ATOM 540 CD GLU A 40 -15.016 -2.271 -2.303 1.00 0.00 C ATOM 541 OE1 GLU A 40 -15.917 -2.953 -1.771 1.00 0.00 O ATOM 542 OE2 GLU A 40 -15.065 -1.876 -3.487 1.00 0.00 O ATOM 0 H GLU A 40 -12.286 0.264 -1.241 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.972 0.579 -1.418 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.400 -1.183 0.502 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -15.104 -1.390 0.147 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -13.087 -1.369 -2.096 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -13.311 -2.814 -1.130 1.00 0.00 H new ATOM 549 N CYS A 41 -14.050 1.162 1.714 1.00 0.00 N ATOM 550 CA CYS A 41 -14.445 1.841 2.942 1.00 0.00 C ATOM 551 C CYS A 41 -13.898 3.265 2.975 1.00 0.00 C ATOM 552 O CYS A 41 -14.563 4.186 3.449 1.00 0.00 O ATOM 553 CB CYS A 41 -13.948 1.064 4.162 1.00 0.00 C ATOM 554 SG CYS A 41 -12.232 1.445 4.639 1.00 0.00 S ATOM 0 H CYS A 41 -13.162 0.665 1.774 1.00 0.00 H new ATOM 0 HA CYS A 41 -15.534 1.887 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -14.604 1.276 5.006 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -14.028 -0.003 3.957 1.00 0.00 H new ATOM 0 HG CYS A 41 -11.413 0.885 3.798 1.00 0.00 H new ATOM 559 N GLY A 42 -12.681 3.438 2.469 1.00 0.00 N ATOM 560 CA GLY A 42 -12.065 4.752 2.450 1.00 0.00 C ATOM 561 C GLY A 42 -11.084 4.949 3.589 1.00 0.00 C ATOM 562 O GLY A 42 -11.007 6.030 4.173 1.00 0.00 O ATOM 0 H GLY A 42 -12.110 2.692 2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.548 4.894 1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.842 5.515 2.507 1.00 0.00 H new ATOM 566 N PHE A 43 -10.332 3.900 3.908 1.00 0.00 N ATOM 567 CA PHE A 43 -9.353 3.962 4.987 1.00 0.00 C ATOM 568 C PHE A 43 -8.053 4.600 4.506 1.00 0.00 C ATOM 569 O PHE A 43 -7.358 4.074 3.636 1.00 0.00 O ATOM 570 CB PHE A 43 -9.074 2.559 5.532 1.00 0.00 C ATOM 571 CG PHE A 43 -8.103 2.543 6.678 1.00 0.00 C ATOM 572 CD1 PHE A 43 -8.303 3.353 7.784 1.00 0.00 C ATOM 573 CD2 PHE A 43 -6.990 1.718 6.649 1.00 0.00 C ATOM 574 CE1 PHE A 43 -7.411 3.341 8.839 1.00 0.00 C ATOM 575 CE2 PHE A 43 -6.095 1.701 7.701 1.00 0.00 C ATOM 576 CZ PHE A 43 -6.306 2.513 8.798 1.00 0.00 C ATOM 0 H PHE A 43 -10.382 2.998 3.435 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.767 4.579 5.784 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.013 2.110 5.856 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -8.684 1.936 4.727 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -9.166 4.001 7.822 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.820 1.081 5.794 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -7.577 3.978 9.695 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.231 1.054 7.666 1.00 0.00 H new ATOM 0 HZ PHE A 43 -5.608 2.501 9.622 1.00 0.00 H new ATOM 586 N PRO A 44 -7.716 5.762 5.084 1.00 0.00 N ATOM 587 CA PRO A 44 -6.498 6.498 4.731 1.00 0.00 C ATOM 588 C PRO A 44 -5.234 5.786 5.199 1.00 0.00 C ATOM 589 O PRO A 44 -4.953 5.722 6.396 1.00 0.00 O ATOM 590 CB PRO A 44 -6.664 7.831 5.466 1.00 0.00 C ATOM 591 CG PRO A 44 -7.564 7.523 6.612 1.00 0.00 C ATOM 592 CD PRO A 44 -8.497 6.447 6.128 1.00 0.00 C ATOM 0 HA PRO A 44 -6.383 6.601 3.652 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.704 8.216 5.809 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -7.098 8.590 4.815 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -6.993 7.185 7.477 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -8.118 8.409 6.923 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.777 5.766 6.932 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -9.421 6.866 5.729 1.00 0.00 H new ATOM 600 N ALA A 45 -4.474 5.253 4.248 1.00 0.00 N ATOM 601 CA ALA A 45 -3.238 4.547 4.564 1.00 0.00 C ATOM 602 C ALA A 45 -2.140 4.891 3.564 1.00 0.00 C ATOM 603 O ALA A 45 -2.261 4.610 2.371 1.00 0.00 O ATOM 604 CB ALA A 45 -3.480 3.045 4.590 1.00 0.00 C ATOM 0 H ALA A 45 -4.692 5.297 3.253 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.907 4.867 5.552 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.549 2.530 4.827 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -4.228 2.810 5.348 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.837 2.717 3.614 1.00 0.00 H new ATOM 610 N CYS A 46 -1.067 5.501 4.057 1.00 0.00 N ATOM 611 CA CYS A 46 0.054 5.884 3.206 1.00 0.00 C ATOM 612 C CYS A 46 0.693 4.657 2.562 1.00 0.00 C ATOM 613 O CYS A 46 0.226 3.533 2.746 1.00 0.00 O ATOM 614 CB CYS A 46 1.099 6.650 4.020 1.00 0.00 C ATOM 615 SG CYS A 46 1.790 5.708 5.417 1.00 0.00 S ATOM 0 H CYS A 46 -0.950 5.741 5.042 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.326 6.530 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.913 6.947 3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.647 7.566 4.401 1.00 0.00 H new ATOM 0 HG CYS A 46 0.821 5.230 6.140 1.00 0.00 H new ATOM 620 N ARG A 47 1.763 4.882 1.807 1.00 0.00 N ATOM 621 CA ARG A 47 2.465 3.796 1.135 1.00 0.00 C ATOM 622 C ARG A 47 3.164 2.892 2.146 1.00 0.00 C ATOM 623 O ARG A 47 2.984 1.674 2.155 1.00 0.00 O ATOM 624 CB ARG A 47 3.487 4.357 0.145 1.00 0.00 C ATOM 625 CG ARG A 47 3.567 3.576 -1.157 1.00 0.00 C ATOM 626 CD ARG A 47 4.293 4.364 -2.236 1.00 0.00 C ATOM 627 NE ARG A 47 5.421 5.119 -1.696 1.00 0.00 N ATOM 628 CZ ARG A 47 6.134 5.984 -2.409 1.00 0.00 C ATOM 629 NH1 ARG A 47 5.838 6.202 -3.683 1.00 0.00 N ATOM 630 NH2 ARG A 47 7.145 6.634 -1.847 1.00 0.00 N ATOM 0 H ARG A 47 2.163 5.806 1.645 1.00 0.00 H new ATOM 0 HA ARG A 47 1.729 3.203 0.591 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.233 5.393 -0.078 1.00 0.00 H new ATOM 0 HB3 ARG A 47 4.470 4.364 0.616 1.00 0.00 H new ATOM 0 HG2 ARG A 47 4.084 2.632 -0.985 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.561 3.331 -1.498 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.650 3.680 -3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 47 3.595 5.049 -2.717 1.00 0.00 H new ATOM 0 HE ARG A 47 5.675 4.974 -0.719 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.061 5.705 -4.118 1.00 0.00 H new ATOM 0 HH12 ARG A 47 6.387 6.867 -4.228 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.375 6.470 -0.867 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.692 7.298 -2.395 1.00 0.00 H new ATOM 644 N PRO A 48 3.980 3.501 3.019 1.00 0.00 N ATOM 645 CA PRO A 48 4.722 2.770 4.051 1.00 0.00 C ATOM 646 C PRO A 48 3.809 2.218 5.140 1.00 0.00 C ATOM 647 O PRO A 48 4.265 1.875 6.232 1.00 0.00 O ATOM 648 CB PRO A 48 5.664 3.830 4.628 1.00 0.00 C ATOM 649 CG PRO A 48 4.981 5.128 4.363 1.00 0.00 C ATOM 650 CD PRO A 48 4.242 4.949 3.066 1.00 0.00 C ATOM 0 HA PRO A 48 5.236 1.899 3.644 1.00 0.00 H new ATOM 0 HB2 PRO A 48 5.825 3.678 5.695 1.00 0.00 H new ATOM 0 HB3 PRO A 48 6.643 3.793 4.150 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.295 5.380 5.172 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.703 5.942 4.292 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.317 5.525 3.048 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.839 5.277 2.215 1.00 0.00 H new ATOM 658 N CYS A 49 2.518 2.135 4.838 1.00 0.00 N ATOM 659 CA CYS A 49 1.540 1.624 5.791 1.00 0.00 C ATOM 660 C CYS A 49 0.741 0.473 5.186 1.00 0.00 C ATOM 661 O CYS A 49 0.364 -0.468 5.884 1.00 0.00 O ATOM 662 CB CYS A 49 0.592 2.743 6.229 1.00 0.00 C ATOM 663 SG CYS A 49 1.124 3.620 7.734 1.00 0.00 S ATOM 0 H CYS A 49 2.124 2.415 3.940 1.00 0.00 H new ATOM 0 HA CYS A 49 2.078 1.251 6.662 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.497 3.463 5.416 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.398 2.320 6.398 1.00 0.00 H new ATOM 0 HG CYS A 49 1.823 4.665 7.403 1.00 0.00 H new ATOM 668 N TYR A 50 0.488 0.556 3.885 1.00 0.00 N ATOM 669 CA TYR A 50 -0.268 -0.477 3.187 1.00 0.00 C ATOM 670 C TYR A 50 0.647 -1.613 2.738 1.00 0.00 C ATOM 671 O TYR A 50 0.335 -2.787 2.930 1.00 0.00 O ATOM 672 CB TYR A 50 -0.989 0.119 1.977 1.00 0.00 C ATOM 673 CG TYR A 50 -1.565 -0.921 1.042 1.00 0.00 C ATOM 674 CD1 TYR A 50 -0.751 -1.606 0.148 1.00 0.00 C ATOM 675 CD2 TYR A 50 -2.922 -1.218 1.053 1.00 0.00 C ATOM 676 CE1 TYR A 50 -1.273 -2.556 -0.709 1.00 0.00 C ATOM 677 CE2 TYR A 50 -3.452 -2.168 0.201 1.00 0.00 C ATOM 678 CZ TYR A 50 -2.624 -2.834 -0.678 1.00 0.00 C ATOM 679 OH TYR A 50 -3.147 -3.780 -1.529 1.00 0.00 O ATOM 0 H TYR A 50 0.795 1.327 3.293 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.006 -0.881 3.880 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.793 0.766 2.327 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.292 0.748 1.423 1.00 0.00 H new ATOM 0 HD1 TYR A 50 0.307 -1.392 0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.574 -0.698 1.739 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -0.627 -3.078 -1.399 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.509 -2.388 0.223 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.651 -3.770 -2.374 1.00 0.00 H new ATOM 689 N GLU A 51 1.779 -1.251 2.141 1.00 0.00 N ATOM 690 CA GLU A 51 2.740 -2.239 1.666 1.00 0.00 C ATOM 691 C GLU A 51 3.084 -3.238 2.767 1.00 0.00 C ATOM 692 O GLU A 51 3.010 -4.451 2.565 1.00 0.00 O ATOM 693 CB GLU A 51 4.013 -1.549 1.172 1.00 0.00 C ATOM 694 CG GLU A 51 3.861 -0.893 -0.190 1.00 0.00 C ATOM 695 CD GLU A 51 5.146 -0.248 -0.673 1.00 0.00 C ATOM 696 OE1 GLU A 51 6.231 -0.697 -0.251 1.00 0.00 O ATOM 697 OE2 GLU A 51 5.064 0.708 -1.473 1.00 0.00 O ATOM 0 H GLU A 51 2.052 -0.282 1.975 1.00 0.00 H new ATOM 0 HA GLU A 51 2.284 -2.781 0.837 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.312 -0.793 1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.818 -2.282 1.125 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.539 -1.640 -0.915 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.076 -0.138 -0.140 1.00 0.00 H new ATOM 704 N TYR A 52 3.460 -2.720 3.931 1.00 0.00 N ATOM 705 CA TYR A 52 3.818 -3.565 5.063 1.00 0.00 C ATOM 706 C TYR A 52 2.680 -4.518 5.414 1.00 0.00 C ATOM 707 O TYR A 52 2.909 -5.681 5.745 1.00 0.00 O ATOM 708 CB TYR A 52 4.170 -2.704 6.278 1.00 0.00 C ATOM 709 CG TYR A 52 4.110 -3.454 7.589 1.00 0.00 C ATOM 710 CD1 TYR A 52 5.018 -4.467 7.875 1.00 0.00 C ATOM 711 CD2 TYR A 52 3.147 -3.149 8.543 1.00 0.00 C ATOM 712 CE1 TYR A 52 4.966 -5.155 9.072 1.00 0.00 C ATOM 713 CE2 TYR A 52 3.089 -3.831 9.743 1.00 0.00 C ATOM 714 CZ TYR A 52 4.000 -4.833 10.003 1.00 0.00 C ATOM 715 OH TYR A 52 3.947 -5.516 11.197 1.00 0.00 O ATOM 0 H TYR A 52 3.525 -1.719 4.115 1.00 0.00 H new ATOM 0 HA TYR A 52 4.689 -4.157 4.780 1.00 0.00 H new ATOM 0 HB2 TYR A 52 5.173 -2.298 6.147 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.486 -1.856 6.322 1.00 0.00 H new ATOM 0 HD1 TYR A 52 5.777 -4.720 7.149 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.431 -2.365 8.343 1.00 0.00 H new ATOM 0 HE1 TYR A 52 5.678 -5.941 9.278 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.334 -3.581 10.474 1.00 0.00 H new ATOM 0 HH TYR A 52 3.210 -5.167 11.741 1.00 0.00 H new ATOM 725 N GLU A 53 1.451 -4.016 5.337 1.00 0.00 N ATOM 726 CA GLU A 53 0.276 -4.822 5.646 1.00 0.00 C ATOM 727 C GLU A 53 0.261 -6.103 4.817 1.00 0.00 C ATOM 728 O GLU A 53 -0.219 -7.142 5.269 1.00 0.00 O ATOM 729 CB GLU A 53 -1.002 -4.020 5.390 1.00 0.00 C ATOM 730 CG GLU A 53 -2.263 -4.713 5.879 1.00 0.00 C ATOM 731 CD GLU A 53 -2.405 -4.669 7.388 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.473 -5.126 8.084 1.00 0.00 O ATOM 733 OE2 GLU A 53 -3.446 -4.180 7.873 1.00 0.00 O ATOM 0 H GLU A 53 1.244 -3.055 5.063 1.00 0.00 H new ATOM 0 HA GLU A 53 0.321 -5.093 6.701 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.917 -3.050 5.880 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.093 -3.829 4.321 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.133 -4.241 5.422 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.254 -5.752 5.549 1.00 0.00 H new ATOM 740 N ARG A 54 0.791 -6.019 3.601 1.00 0.00 N ATOM 741 CA ARG A 54 0.837 -7.170 2.707 1.00 0.00 C ATOM 742 C ARG A 54 2.166 -7.907 2.839 1.00 0.00 C ATOM 743 O ARG A 54 2.252 -9.105 2.568 1.00 0.00 O ATOM 744 CB ARG A 54 0.630 -6.725 1.257 1.00 0.00 C ATOM 745 CG ARG A 54 -0.805 -6.338 0.938 1.00 0.00 C ATOM 746 CD ARG A 54 -0.983 -6.027 -0.539 1.00 0.00 C ATOM 747 NE ARG A 54 -0.947 -7.233 -1.361 1.00 0.00 N ATOM 748 CZ ARG A 54 0.119 -7.621 -2.052 1.00 0.00 C ATOM 749 NH1 ARG A 54 1.232 -6.902 -2.020 1.00 0.00 N ATOM 750 NH2 ARG A 54 0.073 -8.732 -2.777 1.00 0.00 N ATOM 0 H ARG A 54 1.194 -5.166 3.213 1.00 0.00 H new ATOM 0 HA ARG A 54 0.034 -7.851 2.989 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.281 -5.876 1.050 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.937 -7.532 0.591 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -1.474 -7.150 1.223 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -1.089 -5.468 1.531 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.933 -5.514 -0.689 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.197 -5.344 -0.863 1.00 0.00 H new ATOM 0 HE ARG A 54 -1.787 -7.810 -1.407 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.272 -6.048 -1.464 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.049 -7.203 -2.552 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.781 -9.288 -2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.892 -9.029 -3.307 1.00 0.00 H new ATOM 764 N ARG A 55 3.200 -7.183 3.255 1.00 0.00 N ATOM 765 CA ARG A 55 4.525 -7.768 3.421 1.00 0.00 C ATOM 766 C ARG A 55 4.554 -8.720 4.614 1.00 0.00 C ATOM 767 O ARG A 55 4.931 -9.884 4.482 1.00 0.00 O ATOM 768 CB ARG A 55 5.572 -6.668 3.607 1.00 0.00 C ATOM 769 CG ARG A 55 6.943 -7.193 4.002 1.00 0.00 C ATOM 770 CD ARG A 55 7.160 -7.107 5.505 1.00 0.00 C ATOM 771 NE ARG A 55 7.756 -5.834 5.900 1.00 0.00 N ATOM 772 CZ ARG A 55 8.524 -5.683 6.973 1.00 0.00 C ATOM 773 NH1 ARG A 55 8.788 -6.721 7.754 1.00 0.00 N ATOM 774 NH2 ARG A 55 9.030 -4.492 7.267 1.00 0.00 N ATOM 0 H ARG A 55 3.146 -6.190 3.483 1.00 0.00 H new ATOM 0 HA ARG A 55 4.760 -8.335 2.520 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.662 -6.103 2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 55 5.224 -5.973 4.371 1.00 0.00 H new ATOM 0 HG2 ARG A 55 7.045 -8.228 3.677 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.715 -6.620 3.488 1.00 0.00 H new ATOM 0 HD2 ARG A 55 6.206 -7.235 6.017 1.00 0.00 H new ATOM 0 HD3 ARG A 55 7.806 -7.925 5.825 1.00 0.00 H new ATOM 0 HE ARG A 55 7.572 -5.015 5.320 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.401 -7.638 7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 55 9.378 -6.603 8.578 1.00 0.00 H new ATOM 0 HH21 ARG A 55 8.829 -3.691 6.669 1.00 0.00 H new ATOM 0 HH22 ARG A 55 9.620 -4.378 8.091 1.00 0.00 H new ATOM 788 N GLU A 56 4.153 -8.215 5.776 1.00 0.00 N ATOM 789 CA GLU A 56 4.135 -9.020 6.992 1.00 0.00 C ATOM 790 C GLU A 56 2.760 -8.977 7.652 1.00 0.00 C ATOM 791 O GLU A 56 2.388 -9.884 8.396 1.00 0.00 O ATOM 792 CB GLU A 56 5.200 -8.526 7.974 1.00 0.00 C ATOM 793 CG GLU A 56 6.517 -9.277 7.871 1.00 0.00 C ATOM 794 CD GLU A 56 6.408 -10.713 8.346 1.00 0.00 C ATOM 795 OE1 GLU A 56 5.669 -11.494 7.711 1.00 0.00 O ATOM 796 OE2 GLU A 56 7.062 -11.055 9.354 1.00 0.00 O ATOM 0 H GLU A 56 3.837 -7.253 5.901 1.00 0.00 H new ATOM 0 HA GLU A 56 4.355 -10.052 6.717 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.381 -7.466 7.798 1.00 0.00 H new ATOM 0 HB3 GLU A 56 4.817 -8.619 8.990 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.858 -9.266 6.836 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.273 -8.759 8.461 1.00 0.00 H new ATOM 803 N GLY A 57 2.009 -7.915 7.375 1.00 0.00 N ATOM 804 CA GLY A 57 0.684 -7.773 7.950 1.00 0.00 C ATOM 805 C GLY A 57 -0.211 -8.956 7.643 1.00 0.00 C ATOM 806 O GLY A 57 0.270 -10.039 7.307 1.00 0.00 O ATOM 0 H GLY A 57 2.295 -7.151 6.763 1.00 0.00 H new ATOM 0 HA2 GLY A 57 0.771 -7.658 9.030 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.221 -6.863 7.568 1.00 0.00 H new ATOM 810 N THR A 58 -1.520 -8.753 7.760 1.00 0.00 N ATOM 811 CA THR A 58 -2.485 -9.812 7.496 1.00 0.00 C ATOM 812 C THR A 58 -3.195 -9.590 6.166 1.00 0.00 C ATOM 813 O THR A 58 -4.100 -10.341 5.802 1.00 0.00 O ATOM 814 CB THR A 58 -3.537 -9.906 8.617 1.00 0.00 C ATOM 815 OG1 THR A 58 -4.302 -8.697 8.674 1.00 0.00 O ATOM 816 CG2 THR A 58 -2.873 -10.155 9.963 1.00 0.00 C ATOM 0 H THR A 58 -1.936 -7.863 8.036 1.00 0.00 H new ATOM 0 HA THR A 58 -1.925 -10.746 7.454 1.00 0.00 H new ATOM 0 HB THR A 58 -4.198 -10.744 8.395 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.235 -8.889 8.445 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.636 -10.218 10.739 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.315 -11.091 9.926 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.191 -9.335 10.190 1.00 0.00 H new ATOM 824 N GLN A 59 -2.779 -8.554 5.444 1.00 0.00 N ATOM 825 CA GLN A 59 -3.377 -8.234 4.153 1.00 0.00 C ATOM 826 C GLN A 59 -4.864 -7.933 4.301 1.00 0.00 C ATOM 827 O GLN A 59 -5.667 -8.276 3.434 1.00 0.00 O ATOM 828 CB GLN A 59 -3.174 -9.391 3.172 1.00 0.00 C ATOM 829 CG GLN A 59 -1.714 -9.668 2.851 1.00 0.00 C ATOM 830 CD GLN A 59 -1.492 -11.063 2.302 1.00 0.00 C ATOM 831 OE1 GLN A 59 -2.433 -11.728 1.867 1.00 0.00 O ATOM 832 NE2 GLN A 59 -0.243 -11.514 2.318 1.00 0.00 N ATOM 0 H GLN A 59 -2.031 -7.923 5.731 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.882 -7.345 3.763 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -3.623 -10.293 3.589 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.705 -9.169 2.246 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -1.360 -8.936 2.125 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -1.116 -9.537 3.753 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.506 -10.929 2.688 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -0.033 -12.446 1.960 1.00 0.00 H new ATOM 841 N ASN A 60 -5.225 -7.288 5.407 1.00 0.00 N ATOM 842 CA ASN A 60 -6.617 -6.941 5.669 1.00 0.00 C ATOM 843 C ASN A 60 -6.727 -5.531 6.241 1.00 0.00 C ATOM 844 O ASN A 60 -5.968 -5.149 7.132 1.00 0.00 O ATOM 845 CB ASN A 60 -7.241 -7.947 6.639 1.00 0.00 C ATOM 846 CG ASN A 60 -6.690 -9.348 6.452 1.00 0.00 C ATOM 847 OD1 ASN A 60 -6.409 -10.025 7.560 1.00 0.00 O flip ATOM 848 ND2 ASN A 60 -6.520 -9.815 5.326 1.00 0.00 N flip ATOM 0 H ASN A 60 -4.573 -6.996 6.135 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.158 -6.974 4.724 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.059 -7.621 7.663 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.322 -7.962 6.497 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.750 -9.258 4.503 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.149 -10.759 5.216 1.00 0.00 H new ATOM 855 N CYS A 61 -7.678 -4.761 5.723 1.00 0.00 N ATOM 856 CA CYS A 61 -7.890 -3.393 6.180 1.00 0.00 C ATOM 857 C CYS A 61 -8.325 -3.370 7.643 1.00 0.00 C ATOM 858 O CYS A 61 -9.314 -3.991 8.032 1.00 0.00 O ATOM 859 CB CYS A 61 -8.942 -2.700 5.313 1.00 0.00 C ATOM 860 SG CYS A 61 -9.232 -0.955 5.748 1.00 0.00 S ATOM 0 H CYS A 61 -8.315 -5.062 4.985 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.945 -2.856 6.091 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.632 -2.756 4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.882 -3.245 5.396 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.094 -0.371 5.982 1.00 0.00 H new ATOM 865 N PRO A 62 -7.569 -2.636 8.473 1.00 0.00 N ATOM 866 CA PRO A 62 -7.857 -2.513 9.905 1.00 0.00 C ATOM 867 C PRO A 62 -9.117 -1.699 10.175 1.00 0.00 C ATOM 868 O PRO A 62 -9.462 -1.436 11.327 1.00 0.00 O ATOM 869 CB PRO A 62 -6.625 -1.789 10.454 1.00 0.00 C ATOM 870 CG PRO A 62 -6.082 -1.032 9.291 1.00 0.00 C ATOM 871 CD PRO A 62 -6.375 -1.870 8.078 1.00 0.00 C ATOM 0 HA PRO A 62 -8.040 -3.482 10.368 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -6.891 -1.120 11.273 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -5.892 -2.495 10.844 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -6.551 -0.051 9.210 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -5.010 -0.865 9.400 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -6.566 -1.253 7.200 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -5.540 -2.526 7.831 1.00 0.00 H new ATOM 879 N GLN A 63 -9.801 -1.303 9.106 1.00 0.00 N ATOM 880 CA GLN A 63 -11.024 -0.519 9.230 1.00 0.00 C ATOM 881 C GLN A 63 -12.224 -1.295 8.699 1.00 0.00 C ATOM 882 O GLN A 63 -13.280 -1.334 9.331 1.00 0.00 O ATOM 883 CB GLN A 63 -10.883 0.805 8.476 1.00 0.00 C ATOM 884 CG GLN A 63 -12.185 1.583 8.366 1.00 0.00 C ATOM 885 CD GLN A 63 -11.967 3.083 8.336 1.00 0.00 C ATOM 886 OE1 GLN A 63 -11.567 3.684 9.333 1.00 0.00 O ATOM 887 NE2 GLN A 63 -12.229 3.697 7.188 1.00 0.00 N ATOM 0 H GLN A 63 -9.529 -1.512 8.145 1.00 0.00 H new ATOM 0 HA GLN A 63 -11.188 -0.312 10.287 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -10.141 1.424 8.980 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -10.503 0.605 7.474 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -12.711 1.278 7.461 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -12.828 1.330 9.209 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -12.559 3.160 6.386 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -12.100 4.706 7.108 1.00 0.00 H new ATOM 896 N CYS A 64 -12.056 -1.911 7.534 1.00 0.00 N ATOM 897 CA CYS A 64 -13.126 -2.685 6.916 1.00 0.00 C ATOM 898 C CYS A 64 -12.709 -4.142 6.737 1.00 0.00 C ATOM 899 O CYS A 64 -13.546 -5.016 6.511 1.00 0.00 O ATOM 900 CB CYS A 64 -13.505 -2.082 5.562 1.00 0.00 C ATOM 901 SG CYS A 64 -12.216 -2.250 4.286 1.00 0.00 S ATOM 0 H CYS A 64 -11.188 -1.889 6.998 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.993 -2.651 7.576 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -14.418 -2.560 5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -13.731 -1.024 5.698 1.00 0.00 H new ATOM 0 HG CYS A 64 -11.135 -1.644 4.679 1.00 0.00 H new ATOM 906 N LYS A 65 -11.409 -4.397 6.840 1.00 0.00 N ATOM 907 CA LYS A 65 -10.878 -5.747 6.692 1.00 0.00 C ATOM 908 C LYS A 65 -11.276 -6.342 5.345 1.00 0.00 C ATOM 909 O LYS A 65 -11.778 -7.464 5.274 1.00 0.00 O ATOM 910 CB LYS A 65 -11.383 -6.642 7.826 1.00 0.00 C ATOM 911 CG LYS A 65 -10.818 -6.276 9.187 1.00 0.00 C ATOM 912 CD LYS A 65 -11.657 -5.209 9.870 1.00 0.00 C ATOM 913 CE LYS A 65 -10.847 -4.437 10.900 1.00 0.00 C ATOM 914 NZ LYS A 65 -11.655 -3.373 11.557 1.00 0.00 N ATOM 0 H LYS A 65 -10.703 -3.685 7.026 1.00 0.00 H new ATOM 0 HA LYS A 65 -9.790 -5.691 6.738 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -12.471 -6.584 7.866 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -11.127 -7.677 7.602 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -10.776 -7.165 9.816 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.795 -5.918 9.073 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -12.049 -4.519 9.123 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -12.515 -5.675 10.355 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.470 -5.126 11.656 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.979 -3.988 10.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -11.088 -2.504 11.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.506 -3.183 10.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.936 -3.688 12.507 1.00 0.00 H new ATOM 928 N THR A 66 -11.046 -5.584 4.277 1.00 0.00 N ATOM 929 CA THR A 66 -11.379 -6.037 2.932 1.00 0.00 C ATOM 930 C THR A 66 -10.145 -6.562 2.207 1.00 0.00 C ATOM 931 O THR A 66 -9.043 -6.042 2.382 1.00 0.00 O ATOM 932 CB THR A 66 -12.008 -4.905 2.098 1.00 0.00 C ATOM 933 OG1 THR A 66 -13.229 -4.470 2.705 1.00 0.00 O ATOM 934 CG2 THR A 66 -12.281 -5.369 0.675 1.00 0.00 C ATOM 0 H THR A 66 -10.630 -4.653 4.318 1.00 0.00 H new ATOM 0 HA THR A 66 -12.104 -6.844 3.041 1.00 0.00 H new ATOM 0 HB THR A 66 -11.303 -4.074 2.064 1.00 0.00 H new ATOM 0 HG1 THR A 66 -13.155 -3.523 2.948 1.00 0.00 H new ATOM 0 HG21 THR A 66 -12.725 -4.553 0.105 1.00 0.00 H new ATOM 0 HG22 THR A 66 -11.345 -5.672 0.205 1.00 0.00 H new ATOM 0 HG23 THR A 66 -12.969 -6.215 0.694 1.00 0.00 H new ATOM 942 N ARG A 67 -10.338 -7.594 1.393 1.00 0.00 N ATOM 943 CA ARG A 67 -9.239 -8.190 0.641 1.00 0.00 C ATOM 944 C ARG A 67 -8.411 -7.114 -0.055 1.00 0.00 C ATOM 945 O ARG A 67 -8.955 -6.214 -0.694 1.00 0.00 O ATOM 946 CB ARG A 67 -9.778 -9.181 -0.391 1.00 0.00 C ATOM 947 CG ARG A 67 -10.715 -8.552 -1.410 1.00 0.00 C ATOM 948 CD ARG A 67 -10.921 -9.459 -2.612 1.00 0.00 C ATOM 949 NE ARG A 67 -11.966 -10.452 -2.376 1.00 0.00 N ATOM 950 CZ ARG A 67 -13.265 -10.183 -2.448 1.00 0.00 C ATOM 951 NH1 ARG A 67 -13.676 -8.959 -2.749 1.00 0.00 N ATOM 952 NH2 ARG A 67 -14.156 -11.140 -2.219 1.00 0.00 N ATOM 0 H ARG A 67 -11.244 -8.035 1.237 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.597 -8.721 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.939 -9.638 -0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -10.304 -9.982 0.128 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -11.677 -8.343 -0.941 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -10.307 -7.596 -1.740 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -11.184 -8.855 -3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -9.986 -9.966 -2.848 1.00 0.00 H new ATOM 0 HE ARG A 67 -11.683 -11.404 -2.143 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -12.994 -8.221 -2.926 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -14.674 -8.755 -2.804 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -13.844 -12.083 -1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -15.153 -10.932 -2.275 1.00 0.00 H new ATOM 966 N TYR A 68 -7.093 -7.214 0.074 1.00 0.00 N ATOM 967 CA TYR A 68 -6.189 -6.248 -0.540 1.00 0.00 C ATOM 968 C TYR A 68 -5.976 -6.564 -2.017 1.00 0.00 C ATOM 969 O TYR A 68 -6.569 -7.498 -2.557 1.00 0.00 O ATOM 970 CB TYR A 68 -4.845 -6.239 0.190 1.00 0.00 C ATOM 971 CG TYR A 68 -4.780 -5.245 1.328 1.00 0.00 C ATOM 972 CD1 TYR A 68 -5.866 -5.058 2.175 1.00 0.00 C ATOM 973 CD2 TYR A 68 -3.635 -4.493 1.554 1.00 0.00 C ATOM 974 CE1 TYR A 68 -5.811 -4.150 3.215 1.00 0.00 C ATOM 975 CE2 TYR A 68 -3.571 -3.584 2.593 1.00 0.00 C ATOM 976 CZ TYR A 68 -4.662 -3.416 3.420 1.00 0.00 C ATOM 977 OH TYR A 68 -4.603 -2.510 4.454 1.00 0.00 O ATOM 0 H TYR A 68 -6.626 -7.954 0.598 1.00 0.00 H new ATOM 0 HA TYR A 68 -6.645 -5.261 -0.460 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -4.646 -7.237 0.579 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.054 -6.012 -0.525 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.767 -5.632 2.018 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.780 -4.621 0.907 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.664 -4.016 3.864 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.672 -3.008 2.756 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.724 -2.078 4.460 1.00 0.00 H new ATOM 987 N LYS A 69 -5.123 -5.779 -2.666 1.00 0.00 N ATOM 988 CA LYS A 69 -4.828 -5.973 -4.081 1.00 0.00 C ATOM 989 C LYS A 69 -3.413 -5.508 -4.410 1.00 0.00 C ATOM 990 O LYS A 69 -2.935 -4.512 -3.866 1.00 0.00 O ATOM 991 CB LYS A 69 -5.839 -5.215 -4.943 1.00 0.00 C ATOM 992 CG LYS A 69 -5.597 -3.717 -4.990 1.00 0.00 C ATOM 993 CD LYS A 69 -6.164 -3.021 -3.764 1.00 0.00 C ATOM 994 CE LYS A 69 -6.597 -1.598 -4.080 1.00 0.00 C ATOM 995 NZ LYS A 69 -7.510 -1.051 -3.038 1.00 0.00 N ATOM 0 H LYS A 69 -4.623 -5.002 -2.234 1.00 0.00 H new ATOM 0 HA LYS A 69 -4.902 -7.038 -4.299 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -5.808 -5.611 -5.958 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -6.842 -5.400 -4.559 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.527 -3.523 -5.057 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -6.053 -3.302 -5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -7.016 -3.586 -3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.414 -3.007 -2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.717 -0.960 -4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -7.097 -1.577 -5.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.368 -0.676 -3.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -7.771 -1.807 -2.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.029 -0.287 -2.521 1.00 0.00 H new ATOM 1009 N ARG A 70 -2.749 -6.233 -5.305 1.00 0.00 N ATOM 1010 CA ARG A 70 -1.390 -5.894 -5.706 1.00 0.00 C ATOM 1011 C ARG A 70 -1.328 -4.480 -6.277 1.00 0.00 C ATOM 1012 O ARG A 70 -1.877 -4.206 -7.346 1.00 0.00 O ATOM 1013 CB ARG A 70 -0.876 -6.896 -6.741 1.00 0.00 C ATOM 1014 CG ARG A 70 0.628 -7.112 -6.686 1.00 0.00 C ATOM 1015 CD ARG A 70 1.010 -8.500 -7.176 1.00 0.00 C ATOM 1016 NE ARG A 70 1.264 -8.522 -8.614 1.00 0.00 N ATOM 1017 CZ ARG A 70 1.287 -9.634 -9.339 1.00 0.00 C ATOM 1018 NH1 ARG A 70 1.072 -10.809 -8.764 1.00 0.00 N ATOM 1019 NH2 ARG A 70 1.525 -9.573 -10.643 1.00 0.00 N ATOM 0 H ARG A 70 -3.131 -7.059 -5.766 1.00 0.00 H new ATOM 0 HA ARG A 70 -0.755 -5.938 -4.821 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -1.377 -7.852 -6.589 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -1.148 -6.548 -7.737 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.127 -6.359 -7.296 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.979 -6.977 -5.663 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.900 -8.840 -6.646 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.210 -9.201 -6.938 1.00 0.00 H new ATOM 0 HE ARG A 70 1.433 -7.634 -9.087 1.00 0.00 H new ATOM 0 HH11 ARG A 70 0.888 -10.860 -7.762 1.00 0.00 H new ATOM 0 HH12 ARG A 70 1.090 -11.662 -9.324 1.00 0.00 H new ATOM 0 HH21 ARG A 70 1.691 -8.671 -11.090 1.00 0.00 H new ATOM 0 HH22 ARG A 70 1.542 -10.428 -11.199 1.00 0.00 H new ATOM 1033 N LEU A 71 -0.658 -3.586 -5.559 1.00 0.00 N ATOM 1034 CA LEU A 71 -0.526 -2.200 -5.993 1.00 0.00 C ATOM 1035 C LEU A 71 0.786 -1.987 -6.743 1.00 0.00 C ATOM 1036 O LEU A 71 1.569 -2.921 -6.920 1.00 0.00 O ATOM 1037 CB LEU A 71 -0.596 -1.258 -4.789 1.00 0.00 C ATOM 1038 CG LEU A 71 -1.938 -1.203 -4.059 1.00 0.00 C ATOM 1039 CD1 LEU A 71 -1.870 -0.232 -2.890 1.00 0.00 C ATOM 1040 CD2 LEU A 71 -3.052 -0.808 -5.018 1.00 0.00 C ATOM 0 H LEU A 71 -0.198 -3.796 -4.673 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.351 -1.977 -6.669 1.00 0.00 H new ATOM 0 HB2 LEU A 71 0.172 -1.556 -4.075 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.346 -0.252 -5.125 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.158 -2.196 -3.668 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.834 -0.206 -2.382 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -1.100 -0.558 -2.191 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -1.627 0.765 -3.258 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.000 -0.774 -4.481 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.838 0.174 -5.439 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.117 -1.541 -5.822 1.00 0.00 H new ATOM 1052 N ARG A 72 1.019 -0.754 -7.179 1.00 0.00 N ATOM 1053 CA ARG A 72 2.236 -0.419 -7.908 1.00 0.00 C ATOM 1054 C ARG A 72 3.449 -0.440 -6.982 1.00 0.00 C ATOM 1055 O ARG A 72 4.511 -0.943 -7.344 1.00 0.00 O ATOM 1056 CB ARG A 72 2.103 0.959 -8.560 1.00 0.00 C ATOM 1057 CG ARG A 72 1.230 0.962 -9.805 1.00 0.00 C ATOM 1058 CD ARG A 72 2.054 0.733 -11.063 1.00 0.00 C ATOM 1059 NE ARG A 72 1.355 1.183 -12.263 1.00 0.00 N ATOM 1060 CZ ARG A 72 0.269 0.591 -12.748 1.00 0.00 C ATOM 1061 NH1 ARG A 72 -0.239 -0.470 -12.137 1.00 0.00 N ATOM 1062 NH2 ARG A 72 -0.310 1.060 -13.846 1.00 0.00 N ATOM 0 H ARG A 72 0.381 0.030 -7.040 1.00 0.00 H new ATOM 0 HA ARG A 72 2.381 -1.169 -8.685 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.687 1.657 -7.833 1.00 0.00 H new ATOM 0 HB3 ARG A 72 3.096 1.325 -8.822 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.470 0.185 -9.720 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.705 1.914 -9.881 1.00 0.00 H new ATOM 0 HD2 ARG A 72 3.003 1.262 -10.976 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.288 -0.328 -11.156 1.00 0.00 H new ATOM 0 HE ARG A 72 1.721 1.997 -12.757 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.204 -0.833 -11.293 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.073 -0.923 -12.511 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.079 1.876 -14.319 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -1.144 0.604 -14.217 1.00 0.00 H new ATOM 1076 N GLY A 73 3.281 0.112 -5.784 1.00 0.00 N ATOM 1077 CA GLY A 73 4.370 0.147 -4.825 1.00 0.00 C ATOM 1078 C GLY A 73 4.572 -1.185 -4.129 1.00 0.00 C ATOM 1079 O GLY A 73 5.686 -1.707 -4.085 1.00 0.00 O ATOM 0 H GLY A 73 2.411 0.535 -5.461 1.00 0.00 H new ATOM 0 HA2 GLY A 73 5.291 0.430 -5.335 1.00 0.00 H new ATOM 0 HA3 GLY A 73 4.169 0.916 -4.079 1.00 0.00 H new ATOM 1083 N SER A 74 3.493 -1.735 -3.581 1.00 0.00 N ATOM 1084 CA SER A 74 3.558 -3.011 -2.879 1.00 0.00 C ATOM 1085 C SER A 74 3.820 -4.155 -3.854 1.00 0.00 C ATOM 1086 O SER A 74 3.009 -4.457 -4.729 1.00 0.00 O ATOM 1087 CB SER A 74 2.256 -3.264 -2.116 1.00 0.00 C ATOM 1088 OG SER A 74 1.276 -3.845 -2.959 1.00 0.00 O ATOM 0 H SER A 74 2.563 -1.317 -3.610 1.00 0.00 H new ATOM 0 HA SER A 74 4.384 -2.966 -2.169 1.00 0.00 H new ATOM 0 HB2 SER A 74 2.449 -3.923 -1.269 1.00 0.00 H new ATOM 0 HB3 SER A 74 1.880 -2.325 -1.710 1.00 0.00 H new ATOM 0 HG SER A 74 1.619 -3.892 -3.876 1.00 0.00 H new