USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 392 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 36 CYS SG : rot -177:sc= -0.928 USER MOD Set 1.2: A 39 CYS SG : rot 146:sc= 0.272 USER MOD Set 1.3: A 66 CYS SG : rot -18:sc= -0.0902! USER MOD Set 1.4: A 69 CYS SG : rot -21:sc= -0.619 USER MOD Set 1.5: A 70 THR OG1 : rot 180:sc= 0.0064 USER MOD Set 2.1: A 19 CYS SG : rot -79:sc= 0.345 USER MOD Set 2.2: A 22 CYS SG : rot 180:sc= -2.35 USER MOD Set 2.3: A 44 HIS : no HE2:sc= -6.72! C(o=-10!,f=-15!) USER MOD Set 2.4: A 47 CYS SG : rot -163:sc= -1.25 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 25 MET CE :methyl 145:sc= -1.42 (180deg=-1.65) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.53 K(o=-1.5,f=-3.9!) USER MOD Single : A 37 GLN : amide:sc= -2.77! K(o=-2.8!,f=-0.61) USER MOD Single : A 40 HIS : no HD1:sc= -2.31! C(o=-2.3!,f=-2.1!) USER MOD Single : A 41 ASN : amide:sc= -0.491 K(o=-0.49,f=-5.1!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -13.1! C(o=-13!,f=-16!) USER MOD Single : A 48 HIS : no HE2:sc= -5.49 K(o=-5.5,f=-8.5!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.0886 K(o=-0.089,f=-1.8!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.198 USER MOD Single : A 55 LYS NZ :NH3+ 167:sc= -0.835 (180deg=-1.41) USER MOD Single : A 58 ASN : amide:sc= 0.12 X(o=0.12,f=-0.38) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.612 16.253 0.151 1.00 0.00 N ATOM 187 CA LEU A 17 -0.928 15.165 -0.539 1.00 0.00 C ATOM 188 C LEU A 17 0.168 14.568 0.338 1.00 0.00 C ATOM 189 O LEU A 17 1.096 13.931 -0.159 1.00 0.00 O ATOM 190 CB LEU A 17 -0.328 15.666 -1.854 1.00 0.00 C ATOM 191 CG LEU A 17 0.805 16.685 -1.730 1.00 0.00 C ATOM 192 CD1 LEU A 17 2.147 15.979 -1.610 1.00 0.00 C ATOM 193 CD2 LEU A 17 0.804 17.632 -2.921 1.00 0.00 C ATOM 0 HA LEU A 17 -1.660 14.387 -0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.043 14.806 -2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.126 16.111 -2.448 1.00 0.00 H new ATOM 0 HG LEU A 17 0.643 17.271 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.941 16.720 -1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.146 15.343 -0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.317 15.368 -2.496 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.617 18.350 -2.815 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.941 17.061 -3.840 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.147 18.164 -2.962 1.00 0.00 H new ATOM 205 N ALA A 18 0.052 14.777 1.645 1.00 0.00 N ATOM 206 CA ALA A 18 1.030 14.255 2.592 1.00 0.00 C ATOM 207 C ALA A 18 0.565 12.931 3.189 1.00 0.00 C ATOM 208 O ALA A 18 -0.631 12.709 3.377 1.00 0.00 O ATOM 209 CB ALA A 18 1.291 15.271 3.695 1.00 0.00 C ATOM 0 H ALA A 18 -0.709 15.304 2.072 1.00 0.00 H new ATOM 0 HA ALA A 18 1.960 14.073 2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.023 14.868 4.395 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.676 16.192 3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.361 15.481 4.223 1.00 0.00 H new ATOM 215 N CYS A 19 1.518 12.053 3.484 1.00 0.00 N ATOM 216 CA CYS A 19 1.207 10.750 4.059 1.00 0.00 C ATOM 217 C CYS A 19 0.528 10.903 5.417 1.00 0.00 C ATOM 218 O CYS A 19 0.276 12.017 5.875 1.00 0.00 O ATOM 219 CB CYS A 19 2.481 9.916 4.204 1.00 0.00 C ATOM 220 SG CYS A 19 3.347 10.152 5.789 1.00 0.00 S ATOM 0 H CYS A 19 2.513 12.221 3.334 1.00 0.00 H new ATOM 0 HA CYS A 19 0.520 10.238 3.385 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.227 8.862 4.094 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.161 10.166 3.390 1.00 0.00 H new ATOM 0 HG CYS A 19 4.032 11.256 5.749 1.00 0.00 H new ATOM 225 N VAL A 20 0.234 9.774 6.055 1.00 0.00 N ATOM 226 CA VAL A 20 -0.414 9.781 7.361 1.00 0.00 C ATOM 227 C VAL A 20 0.581 9.462 8.470 1.00 0.00 C ATOM 228 O VAL A 20 0.330 9.740 9.643 1.00 0.00 O ATOM 229 CB VAL A 20 -1.573 8.767 7.418 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.206 7.495 6.669 1.00 0.00 C ATOM 231 CG2 VAL A 20 -1.939 8.459 8.861 1.00 0.00 C ATOM 0 H VAL A 20 0.434 8.843 5.688 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.811 10.785 7.512 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.444 9.208 6.932 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.036 6.790 6.720 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.996 7.734 5.626 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.322 7.047 7.123 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.759 7.741 8.883 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.074 8.038 9.374 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.246 9.377 9.362 1.00 0.00 H new ATOM 241 N VAL A 21 1.713 8.876 8.092 1.00 0.00 N ATOM 242 CA VAL A 21 2.748 8.520 9.055 1.00 0.00 C ATOM 243 C VAL A 21 3.392 9.765 9.655 1.00 0.00 C ATOM 244 O VAL A 21 3.112 10.134 10.796 1.00 0.00 O ATOM 245 CB VAL A 21 3.842 7.651 8.407 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.938 7.335 9.413 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.241 6.373 7.841 1.00 0.00 C ATOM 0 H VAL A 21 1.936 8.638 7.126 1.00 0.00 H new ATOM 0 HA VAL A 21 2.262 7.949 9.846 1.00 0.00 H new ATOM 0 HB VAL A 21 4.287 8.211 7.585 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.702 6.720 8.937 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.387 8.264 9.766 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.511 6.794 10.258 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.028 5.771 7.387 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.768 5.807 8.643 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.496 6.625 7.087 1.00 0.00 H new ATOM 257 N CYS A 22 4.256 10.410 8.879 1.00 0.00 N ATOM 258 CA CYS A 22 4.941 11.614 9.332 1.00 0.00 C ATOM 259 C CYS A 22 4.147 12.864 8.962 1.00 0.00 C ATOM 260 O CYS A 22 4.437 13.960 9.440 1.00 0.00 O ATOM 261 CB CYS A 22 6.343 11.689 8.723 1.00 0.00 C ATOM 262 SG CYS A 22 6.359 12.001 6.929 1.00 0.00 S ATOM 0 H CYS A 22 4.499 10.118 7.932 1.00 0.00 H new ATOM 0 HA CYS A 22 5.026 11.566 10.418 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.903 12.479 9.223 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.865 10.753 8.923 1.00 0.00 H new ATOM 0 HG CYS A 22 7.588 12.049 6.508 1.00 0.00 H new ATOM 267 N ARG A 23 3.145 12.689 8.107 1.00 0.00 N ATOM 268 CA ARG A 23 2.310 13.802 7.672 1.00 0.00 C ATOM 269 C ARG A 23 3.140 14.850 6.935 1.00 0.00 C ATOM 270 O ARG A 23 3.097 16.034 7.267 1.00 0.00 O ATOM 271 CB ARG A 23 1.609 14.442 8.872 1.00 0.00 C ATOM 272 CG ARG A 23 0.464 13.609 9.424 1.00 0.00 C ATOM 273 CD ARG A 23 0.286 13.828 10.918 1.00 0.00 C ATOM 274 NE ARG A 23 -0.075 15.208 11.230 1.00 0.00 N ATOM 275 CZ ARG A 23 0.141 15.775 12.412 1.00 0.00 C ATOM 276 NH1 ARG A 23 0.714 15.083 13.388 1.00 0.00 N ATOM 277 NH2 ARG A 23 -0.215 17.036 12.620 1.00 0.00 N ATOM 0 H ARG A 23 2.892 11.788 7.702 1.00 0.00 H new ATOM 0 HA ARG A 23 1.558 13.412 6.986 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.340 14.608 9.663 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.227 15.420 8.580 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.459 13.868 8.905 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.654 12.553 9.230 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.487 13.157 11.293 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.210 13.569 11.435 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.517 15.767 10.501 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.990 14.113 13.232 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.879 15.520 14.295 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.655 17.572 11.872 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.048 17.470 13.528 1.00 0.00 H new ATOM 291 N GLN A 24 3.894 14.404 5.936 1.00 0.00 N ATOM 292 CA GLN A 24 4.735 15.303 5.154 1.00 0.00 C ATOM 293 C GLN A 24 4.495 15.111 3.660 1.00 0.00 C ATOM 294 O GLN A 24 3.787 14.193 3.249 1.00 0.00 O ATOM 295 CB GLN A 24 6.211 15.067 5.480 1.00 0.00 C ATOM 296 CG GLN A 24 6.557 15.307 6.941 1.00 0.00 C ATOM 297 CD GLN A 24 8.052 15.330 7.190 1.00 0.00 C ATOM 298 OE1 GLN A 24 8.846 15.025 6.300 1.00 0.00 O ATOM 299 NE2 GLN A 24 8.444 15.694 8.405 1.00 0.00 N ATOM 0 H GLN A 24 3.940 13.426 5.649 1.00 0.00 H new ATOM 0 HA GLN A 24 4.471 16.327 5.417 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.473 14.042 5.217 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.821 15.722 4.858 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.124 16.255 7.262 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.103 14.526 7.551 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.751 15.939 9.112 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.438 15.729 8.631 1.00 0.00 H new ATOM 308 N MET A 25 5.088 15.985 2.854 1.00 0.00 N ATOM 309 CA MET A 25 4.939 15.911 1.405 1.00 0.00 C ATOM 310 C MET A 25 6.281 15.634 0.734 1.00 0.00 C ATOM 311 O MET A 25 6.337 15.303 -0.451 1.00 0.00 O ATOM 312 CB MET A 25 4.345 17.214 0.865 1.00 0.00 C ATOM 313 CG MET A 25 3.043 17.613 1.539 1.00 0.00 C ATOM 314 SD MET A 25 2.677 19.370 1.357 1.00 0.00 S ATOM 315 CE MET A 25 2.768 19.552 -0.422 1.00 0.00 C ATOM 0 H MET A 25 5.676 16.752 3.179 1.00 0.00 H new ATOM 0 HA MET A 25 4.261 15.089 1.176 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.072 18.016 0.994 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.173 17.109 -0.206 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.225 17.030 1.115 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.096 17.365 2.599 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.030 20.283 -0.751 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.765 19.891 -0.702 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.565 18.592 -0.897 1.00 0.00 H new ATOM 325 N THR A 26 7.359 15.770 1.499 1.00 0.00 N ATOM 326 CA THR A 26 8.700 15.536 0.978 1.00 0.00 C ATOM 327 C THR A 26 8.800 14.167 0.314 1.00 0.00 C ATOM 328 O THR A 26 8.421 13.152 0.899 1.00 0.00 O ATOM 329 CB THR A 26 9.760 15.632 2.091 1.00 0.00 C ATOM 330 OG1 THR A 26 9.736 16.937 2.679 1.00 0.00 O ATOM 331 CG2 THR A 26 11.150 15.344 1.542 1.00 0.00 C ATOM 0 H THR A 26 7.330 16.041 2.482 1.00 0.00 H new ATOM 0 HA THR A 26 8.891 16.312 0.237 1.00 0.00 H new ATOM 0 HB THR A 26 9.525 14.887 2.851 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.412 16.989 3.387 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.882 15.418 2.347 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.174 14.339 1.121 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.392 16.069 0.765 1.00 0.00 H new ATOM 339 N VAL A 27 9.314 14.145 -0.912 1.00 0.00 N ATOM 340 CA VAL A 27 9.465 12.900 -1.655 1.00 0.00 C ATOM 341 C VAL A 27 10.740 12.911 -2.492 1.00 0.00 C ATOM 342 O VAL A 27 11.497 13.881 -2.475 1.00 0.00 O ATOM 343 CB VAL A 27 8.260 12.648 -2.580 1.00 0.00 C ATOM 344 CG1 VAL A 27 7.032 12.268 -1.766 1.00 0.00 C ATOM 345 CG2 VAL A 27 7.982 13.873 -3.439 1.00 0.00 C ATOM 0 H VAL A 27 9.633 14.975 -1.411 1.00 0.00 H new ATOM 0 HA VAL A 27 9.523 12.098 -0.919 1.00 0.00 H new ATOM 0 HB VAL A 27 8.500 11.816 -3.241 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.191 12.094 -2.437 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.238 11.360 -1.199 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.786 13.077 -1.078 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.127 13.677 -4.086 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.763 14.726 -2.797 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.857 14.095 -4.050 1.00 0.00 H new ATOM 355 N ALA A 28 10.971 11.826 -3.224 1.00 0.00 N ATOM 356 CA ALA A 28 12.152 11.712 -4.069 1.00 0.00 C ATOM 357 C ALA A 28 11.908 10.749 -5.227 1.00 0.00 C ATOM 358 O ALA A 28 11.116 9.814 -5.112 1.00 0.00 O ATOM 359 CB ALA A 28 13.348 11.258 -3.246 1.00 0.00 C ATOM 0 H ALA A 28 10.355 11.013 -3.248 1.00 0.00 H new ATOM 0 HA ALA A 28 12.365 12.696 -4.487 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.223 11.177 -3.890 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.544 11.984 -2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.135 10.287 -2.800 1.00 0.00 H new ATOM 397 N GLN A 32 8.680 7.989 -3.162 1.00 0.00 N ATOM 398 CA GLN A 32 7.473 8.752 -3.458 1.00 0.00 C ATOM 399 C GLN A 32 6.351 8.395 -2.488 1.00 0.00 C ATOM 400 O GLN A 32 6.534 7.576 -1.586 1.00 0.00 O ATOM 401 CB GLN A 32 7.020 8.494 -4.896 1.00 0.00 C ATOM 402 CG GLN A 32 8.044 8.911 -5.940 1.00 0.00 C ATOM 403 CD GLN A 32 8.158 10.417 -6.076 1.00 0.00 C ATOM 404 OE1 GLN A 32 8.840 11.073 -5.289 1.00 0.00 O ATOM 405 NE2 GLN A 32 7.488 10.973 -7.079 1.00 0.00 N ATOM 0 HA GLN A 32 7.706 9.810 -3.342 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.803 7.432 -5.015 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.089 9.031 -5.077 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.017 8.499 -5.674 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.770 8.483 -6.904 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.935 10.391 -7.708 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.527 11.982 -7.221 1.00 0.00 H new ATOM 414 N LEU A 33 5.192 9.014 -2.678 1.00 0.00 N ATOM 415 CA LEU A 33 4.040 8.761 -1.819 1.00 0.00 C ATOM 416 C LEU A 33 3.100 7.742 -2.455 1.00 0.00 C ATOM 417 O LEU A 33 3.188 7.462 -3.650 1.00 0.00 O ATOM 418 CB LEU A 33 3.287 10.065 -1.546 1.00 0.00 C ATOM 419 CG LEU A 33 3.812 10.913 -0.388 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.478 12.381 -0.607 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.238 10.425 0.934 1.00 0.00 C ATOM 0 H LEU A 33 5.024 9.695 -3.419 1.00 0.00 H new ATOM 0 HA LEU A 33 4.404 8.353 -0.876 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.309 10.670 -2.452 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.243 9.824 -1.349 1.00 0.00 H new ATOM 0 HG LEU A 33 4.896 10.810 -0.350 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.860 12.969 0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.938 12.725 -1.534 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.397 12.502 -0.672 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.623 11.041 1.747 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.151 10.497 0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.529 9.387 1.096 1.00 0.00 H new ATOM 433 N VAL A 34 2.199 7.191 -1.647 1.00 0.00 N ATOM 434 CA VAL A 34 1.241 6.204 -2.131 1.00 0.00 C ATOM 435 C VAL A 34 -0.142 6.443 -1.533 1.00 0.00 C ATOM 436 O VAL A 34 -0.270 7.001 -0.445 1.00 0.00 O ATOM 437 CB VAL A 34 1.693 4.771 -1.795 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.858 3.755 -2.560 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.173 4.594 -2.099 1.00 0.00 C ATOM 0 H VAL A 34 2.113 7.411 -0.655 1.00 0.00 H new ATOM 0 HA VAL A 34 1.190 6.316 -3.214 1.00 0.00 H new ATOM 0 HB VAL A 34 1.542 4.601 -0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.192 2.748 -2.310 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.191 3.868 -2.288 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.975 3.921 -3.631 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.475 3.575 -1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.352 4.782 -3.158 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.754 5.297 -1.502 1.00 0.00 H new ATOM 449 N GLU A 35 -1.174 6.015 -2.254 1.00 0.00 N ATOM 450 CA GLU A 35 -2.547 6.182 -1.794 1.00 0.00 C ATOM 451 C GLU A 35 -3.261 4.836 -1.710 1.00 0.00 C ATOM 452 O GLU A 35 -3.269 4.064 -2.669 1.00 0.00 O ATOM 453 CB GLU A 35 -3.312 7.119 -2.732 1.00 0.00 C ATOM 454 CG GLU A 35 -4.755 7.350 -2.317 1.00 0.00 C ATOM 455 CD GLU A 35 -5.565 8.051 -3.391 1.00 0.00 C ATOM 456 OE1 GLU A 35 -5.466 7.647 -4.568 1.00 0.00 O ATOM 457 OE2 GLU A 35 -6.298 9.004 -3.052 1.00 0.00 O ATOM 0 H GLU A 35 -1.085 5.551 -3.158 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.518 6.621 -0.797 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.797 8.079 -2.773 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.295 6.704 -3.740 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.220 6.392 -2.083 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.776 7.946 -1.404 1.00 0.00 H new ATOM 464 N CYS A 36 -3.859 4.561 -0.556 1.00 0.00 N ATOM 465 CA CYS A 36 -4.575 3.309 -0.344 1.00 0.00 C ATOM 466 C CYS A 36 -5.929 3.331 -1.047 1.00 0.00 C ATOM 467 O CYS A 36 -6.427 4.392 -1.422 1.00 0.00 O ATOM 468 CB CYS A 36 -4.768 3.054 1.152 1.00 0.00 C ATOM 469 SG CYS A 36 -5.795 1.599 1.532 1.00 0.00 S ATOM 0 H CYS A 36 -3.862 5.189 0.248 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.978 2.502 -0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.790 2.927 1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.224 3.935 1.604 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.951 1.502 2.819 1.00 0.00 H new ATOM 474 N GLN A 37 -6.519 2.153 -1.220 1.00 0.00 N ATOM 475 CA GLN A 37 -7.815 2.037 -1.877 1.00 0.00 C ATOM 476 C GLN A 37 -8.933 1.872 -0.853 1.00 0.00 C ATOM 477 O GLN A 37 -10.032 2.396 -1.030 1.00 0.00 O ATOM 478 CB GLN A 37 -7.816 0.853 -2.845 1.00 0.00 C ATOM 479 CG GLN A 37 -6.832 1.005 -3.994 1.00 0.00 C ATOM 480 CD GLN A 37 -6.810 2.411 -4.561 1.00 0.00 C ATOM 481 OE1 GLN A 37 -7.543 2.725 -5.500 1.00 0.00 O ATOM 482 NE2 GLN A 37 -5.968 3.266 -3.993 1.00 0.00 N ATOM 0 H GLN A 37 -6.120 1.265 -0.914 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.993 2.955 -2.437 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.580 -0.057 -2.293 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.820 0.728 -3.251 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.832 0.741 -3.649 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.092 0.302 -4.785 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.379 2.963 -3.217 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.910 4.226 -4.332 1.00 0.00 H new ATOM 491 N GLU A 38 -8.644 1.140 0.219 1.00 0.00 N ATOM 492 CA GLU A 38 -9.626 0.905 1.271 1.00 0.00 C ATOM 493 C GLU A 38 -9.771 2.135 2.163 1.00 0.00 C ATOM 494 O GLU A 38 -10.801 2.809 2.147 1.00 0.00 O ATOM 495 CB GLU A 38 -9.222 -0.306 2.115 1.00 0.00 C ATOM 496 CG GLU A 38 -10.405 -1.073 2.682 1.00 0.00 C ATOM 497 CD GLU A 38 -10.917 -2.139 1.733 1.00 0.00 C ATOM 498 OE1 GLU A 38 -11.172 -1.811 0.555 1.00 0.00 O ATOM 499 OE2 GLU A 38 -11.064 -3.300 2.168 1.00 0.00 O ATOM 0 H GLU A 38 -7.738 0.700 0.381 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.587 0.704 0.798 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.621 -0.980 1.504 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.589 0.029 2.937 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.114 -1.539 3.623 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -11.211 -0.375 2.908 1.00 0.00 H new ATOM 506 N CYS A 39 -8.732 2.420 2.941 1.00 0.00 N ATOM 507 CA CYS A 39 -8.743 3.567 3.841 1.00 0.00 C ATOM 508 C CYS A 39 -8.571 4.870 3.065 1.00 0.00 C ATOM 509 O CYS A 39 -8.971 5.938 3.528 1.00 0.00 O ATOM 510 CB CYS A 39 -7.633 3.432 4.886 1.00 0.00 C ATOM 511 SG CYS A 39 -7.206 1.710 5.299 1.00 0.00 S ATOM 0 H CYS A 39 -7.872 1.872 2.966 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.708 3.591 4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.740 3.939 4.520 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.941 3.947 5.796 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.934 1.628 5.554 1.00 0.00 H new ATOM 516 N HIS A 40 -7.972 4.772 1.882 1.00 0.00 N ATOM 517 CA HIS A 40 -7.748 5.942 1.040 1.00 0.00 C ATOM 518 C HIS A 40 -6.802 6.927 1.721 1.00 0.00 C ATOM 519 O HIS A 40 -6.931 8.140 1.557 1.00 0.00 O ATOM 520 CB HIS A 40 -9.075 6.629 0.721 1.00 0.00 C ATOM 521 CG HIS A 40 -9.819 5.997 -0.415 1.00 0.00 C ATOM 522 ND1 HIS A 40 -9.744 6.456 -1.713 1.00 0.00 N ATOM 523 CD2 HIS A 40 -10.656 4.933 -0.442 1.00 0.00 C ATOM 524 CE1 HIS A 40 -10.503 5.703 -2.489 1.00 0.00 C ATOM 525 NE2 HIS A 40 -11.067 4.771 -1.742 1.00 0.00 N ATOM 0 H HIS A 40 -7.633 3.895 1.485 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.289 5.607 0.110 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.705 6.614 1.610 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.885 7.675 0.482 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -10.946 4.325 0.402 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -10.639 5.828 -3.553 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -11.704 4.048 -2.077 1.00 0.00 H new ATOM 534 N ASN A 41 -5.853 6.397 2.486 1.00 0.00 N ATOM 535 CA ASN A 41 -4.887 7.230 3.193 1.00 0.00 C ATOM 536 C ASN A 41 -3.553 7.262 2.453 1.00 0.00 C ATOM 537 O ASN A 41 -3.214 6.333 1.720 1.00 0.00 O ATOM 538 CB ASN A 41 -4.681 6.712 4.617 1.00 0.00 C ATOM 539 CG ASN A 41 -5.914 6.891 5.482 1.00 0.00 C ATOM 540 OD1 ASN A 41 -6.985 6.368 5.171 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.769 7.634 6.573 1.00 0.00 N ATOM 0 H ASN A 41 -5.732 5.395 2.632 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.283 8.245 3.237 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.416 5.655 4.581 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.841 7.236 5.073 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.564 7.791 7.193 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.863 8.048 6.791 1.00 0.00 H new ATOM 548 N LEU A 42 -2.799 8.338 2.652 1.00 0.00 N ATOM 549 CA LEU A 42 -1.500 8.492 2.005 1.00 0.00 C ATOM 550 C LEU A 42 -0.393 7.874 2.852 1.00 0.00 C ATOM 551 O LEU A 42 -0.298 8.132 4.053 1.00 0.00 O ATOM 552 CB LEU A 42 -1.203 9.972 1.758 1.00 0.00 C ATOM 553 CG LEU A 42 -2.038 10.652 0.673 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.624 12.107 0.514 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.902 9.909 -0.649 1.00 0.00 C ATOM 0 H LEU A 42 -3.064 9.116 3.256 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.534 7.970 1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.350 10.512 2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.150 10.072 1.494 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.085 10.625 0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.229 12.575 -0.263 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.774 12.633 1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.572 12.157 0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.503 10.407 -1.410 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.857 9.904 -0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.249 8.883 -0.527 1.00 0.00 H new ATOM 567 N TYR A 43 0.443 7.058 2.220 1.00 0.00 N ATOM 568 CA TYR A 43 1.544 6.402 2.916 1.00 0.00 C ATOM 569 C TYR A 43 2.832 6.491 2.103 1.00 0.00 C ATOM 570 O TYR A 43 2.919 5.960 0.996 1.00 0.00 O ATOM 571 CB TYR A 43 1.202 4.937 3.191 1.00 0.00 C ATOM 572 CG TYR A 43 0.373 4.733 4.439 1.00 0.00 C ATOM 573 CD1 TYR A 43 0.977 4.579 5.681 1.00 0.00 C ATOM 574 CD2 TYR A 43 -1.015 4.694 4.377 1.00 0.00 C ATOM 575 CE1 TYR A 43 0.224 4.392 6.824 1.00 0.00 C ATOM 576 CE2 TYR A 43 -1.776 4.509 5.515 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.152 4.358 6.736 1.00 0.00 C ATOM 578 OH TYR A 43 -1.906 4.172 7.871 1.00 0.00 O ATOM 0 H TYR A 43 0.379 6.835 1.227 1.00 0.00 H new ATOM 0 HA TYR A 43 1.698 6.916 3.865 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.661 4.532 2.336 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.127 4.368 3.282 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.054 4.606 5.754 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.507 4.810 3.423 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.710 4.273 7.781 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.854 4.483 5.449 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.857 4.174 7.636 1.00 0.00 H new ATOM 588 N HIS A 44 3.832 7.166 2.662 1.00 0.00 N ATOM 589 CA HIS A 44 5.117 7.324 1.991 1.00 0.00 C ATOM 590 C HIS A 44 5.764 5.967 1.729 1.00 0.00 C ATOM 591 O HIS A 44 5.914 5.155 2.641 1.00 0.00 O ATOM 592 CB HIS A 44 6.052 8.194 2.832 1.00 0.00 C ATOM 593 CG HIS A 44 6.046 9.638 2.435 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.584 10.643 3.258 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.450 10.244 1.294 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.703 11.805 2.641 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.227 11.590 1.447 1.00 0.00 N ATOM 0 H HIS A 44 3.777 7.612 3.578 1.00 0.00 H new ATOM 0 HA HIS A 44 4.941 7.814 1.033 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.765 8.113 3.880 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.068 7.807 2.749 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.209 10.510 4.197 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.870 9.759 0.425 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.420 12.766 3.044 1.00 0.00 H new ATOM 605 N GLN A 45 6.143 5.730 0.477 1.00 0.00 N ATOM 606 CA GLN A 45 6.772 4.471 0.096 1.00 0.00 C ATOM 607 C GLN A 45 7.706 3.974 1.194 1.00 0.00 C ATOM 608 O GLN A 45 7.927 2.772 1.338 1.00 0.00 O ATOM 609 CB GLN A 45 7.547 4.639 -1.212 1.00 0.00 C ATOM 610 CG GLN A 45 6.689 4.467 -2.455 1.00 0.00 C ATOM 611 CD GLN A 45 7.491 4.016 -3.660 1.00 0.00 C ATOM 612 OE1 GLN A 45 8.183 2.999 -3.614 1.00 0.00 O ATOM 613 NE2 GLN A 45 7.401 4.772 -4.748 1.00 0.00 N ATOM 0 H GLN A 45 6.026 6.392 -0.290 1.00 0.00 H new ATOM 0 HA GLN A 45 5.985 3.731 -0.048 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.003 5.629 -1.230 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.360 3.913 -1.239 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.904 3.738 -2.252 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.195 5.411 -2.685 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.815 5.607 -4.742 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.918 4.518 -5.590 1.00 0.00 H new ATOM 622 N ASP A 46 8.251 4.907 1.967 1.00 0.00 N ATOM 623 CA ASP A 46 9.161 4.564 3.054 1.00 0.00 C ATOM 624 C ASP A 46 8.408 4.443 4.375 1.00 0.00 C ATOM 625 O ASP A 46 8.333 3.364 4.963 1.00 0.00 O ATOM 626 CB ASP A 46 10.264 5.617 3.175 1.00 0.00 C ATOM 627 CG ASP A 46 11.449 5.122 3.980 1.00 0.00 C ATOM 628 OD1 ASP A 46 11.231 4.547 5.067 1.00 0.00 O ATOM 629 OD2 ASP A 46 12.597 5.312 3.524 1.00 0.00 O ATOM 0 H ASP A 46 8.079 5.907 1.861 1.00 0.00 H new ATOM 0 HA ASP A 46 9.614 3.599 2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.600 5.904 2.178 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.858 6.513 3.645 1.00 0.00 H new ATOM 634 N CYS A 47 7.852 5.558 4.838 1.00 0.00 N ATOM 635 CA CYS A 47 7.107 5.579 6.091 1.00 0.00 C ATOM 636 C CYS A 47 6.349 4.270 6.294 1.00 0.00 C ATOM 637 O CYS A 47 6.263 3.757 7.410 1.00 0.00 O ATOM 638 CB CYS A 47 6.129 6.755 6.107 1.00 0.00 C ATOM 639 SG CYS A 47 6.931 8.389 6.187 1.00 0.00 S ATOM 0 H CYS A 47 7.904 6.459 4.363 1.00 0.00 H new ATOM 0 HA CYS A 47 7.820 5.697 6.907 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.509 6.710 5.212 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.462 6.647 6.962 1.00 0.00 H new ATOM 0 HG CYS A 47 6.058 9.284 6.545 1.00 0.00 H new ATOM 644 N HIS A 48 5.801 3.735 5.208 1.00 0.00 N ATOM 645 CA HIS A 48 5.050 2.486 5.266 1.00 0.00 C ATOM 646 C HIS A 48 5.942 1.338 5.732 1.00 0.00 C ATOM 647 O HIS A 48 7.166 1.408 5.629 1.00 0.00 O ATOM 648 CB HIS A 48 4.454 2.160 3.897 1.00 0.00 C ATOM 649 CG HIS A 48 3.163 1.403 3.970 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.907 0.278 3.215 1.00 0.00 N ATOM 651 CD2 HIS A 48 2.054 1.615 4.717 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.694 -0.168 3.493 1.00 0.00 C ATOM 653 NE2 HIS A 48 1.156 0.625 4.401 1.00 0.00 N ATOM 0 H HIS A 48 5.863 4.147 4.277 1.00 0.00 H new ATOM 0 HA HIS A 48 4.241 2.610 5.985 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.291 3.089 3.351 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.176 1.577 3.325 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.552 -0.144 2.547 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.904 2.413 5.428 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.223 -1.034 3.052 1.00 0.00 H new ATOM 662 N LYS A 49 5.319 0.284 6.247 1.00 0.00 N ATOM 663 CA LYS A 49 6.054 -0.880 6.729 1.00 0.00 C ATOM 664 C LYS A 49 6.801 -1.563 5.588 1.00 0.00 C ATOM 665 O LYS A 49 8.030 -1.555 5.526 1.00 0.00 O ATOM 666 CB LYS A 49 5.099 -1.873 7.394 1.00 0.00 C ATOM 667 CG LYS A 49 5.033 -1.735 8.905 1.00 0.00 C ATOM 668 CD LYS A 49 4.561 -3.021 9.563 1.00 0.00 C ATOM 669 CE LYS A 49 4.336 -2.834 11.055 1.00 0.00 C ATOM 670 NZ LYS A 49 3.817 -4.074 11.697 1.00 0.00 N ATOM 0 H LYS A 49 4.306 0.211 6.342 1.00 0.00 H new ATOM 0 HA LYS A 49 6.783 -0.539 7.464 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.100 -1.735 6.981 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.410 -2.887 7.143 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.017 -1.468 9.290 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.357 -0.921 9.168 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.635 -3.353 9.093 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.300 -3.806 9.401 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.273 -2.544 11.530 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.631 -2.019 11.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.677 -3.906 12.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.910 -4.337 11.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.501 -4.846 11.565 1.00 0.00 H new ATOM 684 N PRO A 50 6.042 -2.166 4.661 1.00 0.00 N ATOM 685 CA PRO A 50 6.612 -2.863 3.504 1.00 0.00 C ATOM 686 C PRO A 50 7.243 -1.903 2.502 1.00 0.00 C ATOM 687 O PRO A 50 6.544 -1.145 1.830 1.00 0.00 O ATOM 688 CB PRO A 50 5.402 -3.565 2.882 1.00 0.00 C ATOM 689 CG PRO A 50 4.230 -2.748 3.307 1.00 0.00 C ATOM 690 CD PRO A 50 4.571 -2.215 4.671 1.00 0.00 C ATOM 0 HA PRO A 50 7.415 -3.542 3.792 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.483 -3.606 1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.317 -4.593 3.234 1.00 0.00 H new ATOM 0 HG2 PRO A 50 4.046 -1.935 2.605 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.324 -3.353 3.339 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.137 -1.229 4.837 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.196 -2.865 5.462 1.00 0.00 H new ATOM 698 N GLN A 51 8.569 -1.941 2.407 1.00 0.00 N ATOM 699 CA GLN A 51 9.294 -1.073 1.487 1.00 0.00 C ATOM 700 C GLN A 51 8.632 -1.063 0.113 1.00 0.00 C ATOM 701 O GLN A 51 8.766 -2.012 -0.660 1.00 0.00 O ATOM 702 CB GLN A 51 10.748 -1.529 1.362 1.00 0.00 C ATOM 703 CG GLN A 51 11.676 -0.890 2.382 1.00 0.00 C ATOM 704 CD GLN A 51 12.899 -1.739 2.671 1.00 0.00 C ATOM 705 OE1 GLN A 51 13.075 -2.812 2.094 1.00 0.00 O ATOM 706 NE2 GLN A 51 13.752 -1.261 3.569 1.00 0.00 N ATOM 0 H GLN A 51 9.162 -2.563 2.956 1.00 0.00 H new ATOM 0 HA GLN A 51 9.272 -0.060 1.889 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.791 -2.613 1.473 1.00 0.00 H new ATOM 0 HB3 GLN A 51 11.108 -1.296 0.360 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.994 0.086 2.016 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.129 -0.720 3.309 1.00 0.00 H new ATOM 0 HE21 GLN A 51 13.566 -0.367 4.023 1.00 0.00 H new ATOM 0 HE22 GLN A 51 14.593 -1.788 3.805 1.00 0.00 H new ATOM 715 N VAL A 52 7.916 0.016 -0.185 1.00 0.00 N ATOM 716 CA VAL A 52 7.233 0.151 -1.467 1.00 0.00 C ATOM 717 C VAL A 52 8.225 0.426 -2.591 1.00 0.00 C ATOM 718 O VAL A 52 9.225 1.118 -2.398 1.00 0.00 O ATOM 719 CB VAL A 52 6.188 1.282 -1.430 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.508 1.426 -2.783 1.00 0.00 C ATOM 721 CG2 VAL A 52 5.164 1.026 -0.334 1.00 0.00 C ATOM 0 H VAL A 52 7.793 0.810 0.444 1.00 0.00 H new ATOM 0 HA VAL A 52 6.726 -0.795 -1.657 1.00 0.00 H new ATOM 0 HB VAL A 52 6.700 2.218 -1.206 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.773 2.230 -2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 52 6.254 1.659 -3.542 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.008 0.492 -3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.434 1.835 -0.322 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.656 0.081 -0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.668 0.979 0.631 1.00 0.00 H new ATOM 731 N THR A 53 7.941 -0.119 -3.770 1.00 0.00 N ATOM 732 CA THR A 53 8.807 0.067 -4.927 1.00 0.00 C ATOM 733 C THR A 53 8.328 1.227 -5.792 1.00 0.00 C ATOM 734 O THR A 53 7.296 1.837 -5.513 1.00 0.00 O ATOM 735 CB THR A 53 8.875 -1.208 -5.789 1.00 0.00 C ATOM 736 OG1 THR A 53 7.576 -1.522 -6.302 1.00 0.00 O ATOM 737 CG2 THR A 53 9.403 -2.382 -4.978 1.00 0.00 C ATOM 0 H THR A 53 7.117 -0.693 -3.948 1.00 0.00 H new ATOM 0 HA THR A 53 9.802 0.291 -4.544 1.00 0.00 H new ATOM 0 HB THR A 53 9.558 -1.023 -6.618 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.628 -2.333 -6.850 1.00 0.00 H new ATOM 0 HG21 THR A 53 9.442 -3.271 -5.608 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.404 -2.151 -4.613 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.742 -2.566 -4.131 1.00 0.00 H new ATOM 745 N ASP A 54 9.083 1.525 -6.844 1.00 0.00 N ATOM 746 CA ASP A 54 8.734 2.612 -7.752 1.00 0.00 C ATOM 747 C ASP A 54 7.658 2.170 -8.740 1.00 0.00 C ATOM 748 O ASP A 54 6.796 2.958 -9.129 1.00 0.00 O ATOM 749 CB ASP A 54 9.973 3.090 -8.509 1.00 0.00 C ATOM 750 CG ASP A 54 10.989 3.751 -7.598 1.00 0.00 C ATOM 751 OD1 ASP A 54 11.427 3.100 -6.626 1.00 0.00 O ATOM 752 OD2 ASP A 54 11.347 4.918 -7.858 1.00 0.00 O ATOM 0 H ASP A 54 9.940 1.029 -7.089 1.00 0.00 H new ATOM 0 HA ASP A 54 8.340 3.437 -7.158 1.00 0.00 H new ATOM 0 HB2 ASP A 54 10.438 2.242 -9.012 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.672 3.794 -9.284 1.00 0.00 H new ATOM 757 N LYS A 55 7.715 0.905 -9.142 1.00 0.00 N ATOM 758 CA LYS A 55 6.746 0.357 -10.084 1.00 0.00 C ATOM 759 C LYS A 55 5.349 0.326 -9.472 1.00 0.00 C ATOM 760 O LYS A 55 4.368 0.676 -10.127 1.00 0.00 O ATOM 761 CB LYS A 55 7.159 -1.054 -10.509 1.00 0.00 C ATOM 762 CG LYS A 55 7.978 -1.089 -11.788 1.00 0.00 C ATOM 763 CD LYS A 55 7.088 -1.081 -13.020 1.00 0.00 C ATOM 764 CE LYS A 55 6.727 -2.493 -13.455 1.00 0.00 C ATOM 765 NZ LYS A 55 5.807 -3.154 -12.488 1.00 0.00 N ATOM 0 H LYS A 55 8.422 0.240 -8.830 1.00 0.00 H new ATOM 0 HA LYS A 55 6.725 1.003 -10.962 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.736 -1.512 -9.706 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.263 -1.660 -10.644 1.00 0.00 H new ATOM 0 HG2 LYS A 55 8.648 -0.229 -11.816 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.604 -1.981 -11.796 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.178 -0.520 -12.809 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.597 -0.567 -13.835 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.258 -2.461 -14.438 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.636 -3.086 -13.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.412 -4.015 -12.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.332 -3.407 -11.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.034 -2.503 -12.244 1.00 0.00 H new ATOM 779 N GLU A 56 5.269 -0.093 -8.213 1.00 0.00 N ATOM 780 CA GLU A 56 3.991 -0.168 -7.514 1.00 0.00 C ATOM 781 C GLU A 56 3.279 1.182 -7.535 1.00 0.00 C ATOM 782 O GLU A 56 2.169 1.303 -8.053 1.00 0.00 O ATOM 783 CB GLU A 56 4.202 -0.622 -6.068 1.00 0.00 C ATOM 784 CG GLU A 56 4.317 -2.130 -5.915 1.00 0.00 C ATOM 785 CD GLU A 56 3.916 -2.608 -4.533 1.00 0.00 C ATOM 786 OE1 GLU A 56 2.700 -2.651 -4.249 1.00 0.00 O ATOM 787 OE2 GLU A 56 4.818 -2.940 -3.736 1.00 0.00 O ATOM 0 H GLU A 56 6.073 -0.385 -7.657 1.00 0.00 H new ATOM 0 HA GLU A 56 3.366 -0.897 -8.030 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.106 -0.155 -5.678 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.371 -0.266 -5.459 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.688 -2.616 -6.660 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.344 -2.435 -6.117 1.00 0.00 H new ATOM 794 N VAL A 57 3.927 2.195 -6.969 1.00 0.00 N ATOM 795 CA VAL A 57 3.358 3.537 -6.923 1.00 0.00 C ATOM 796 C VAL A 57 2.957 4.012 -8.315 1.00 0.00 C ATOM 797 O VAL A 57 1.952 4.701 -8.482 1.00 0.00 O ATOM 798 CB VAL A 57 4.348 4.546 -6.313 1.00 0.00 C ATOM 799 CG1 VAL A 57 4.647 4.193 -4.864 1.00 0.00 C ATOM 800 CG2 VAL A 57 5.628 4.598 -7.133 1.00 0.00 C ATOM 0 H VAL A 57 4.847 2.112 -6.536 1.00 0.00 H new ATOM 0 HA VAL A 57 2.471 3.483 -6.292 1.00 0.00 H new ATOM 0 HB VAL A 57 3.890 5.535 -6.333 1.00 0.00 H new ATOM 0 HG11 VAL A 57 5.348 4.918 -4.450 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.723 4.212 -4.287 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.084 3.196 -4.815 1.00 0.00 H new ATOM 0 HG21 VAL A 57 6.316 5.316 -6.688 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.091 3.612 -7.147 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.395 4.904 -8.153 1.00 0.00 H new ATOM 810 N ASN A 58 3.752 3.638 -9.313 1.00 0.00 N ATOM 811 CA ASN A 58 3.480 4.026 -10.693 1.00 0.00 C ATOM 812 C ASN A 58 2.213 3.350 -11.209 1.00 0.00 C ATOM 813 O ASN A 58 1.341 4.000 -11.785 1.00 0.00 O ATOM 814 CB ASN A 58 4.666 3.664 -11.589 1.00 0.00 C ATOM 815 CG ASN A 58 5.674 4.792 -11.698 1.00 0.00 C ATOM 816 OD1 ASN A 58 5.815 5.414 -12.751 1.00 0.00 O ATOM 817 ND2 ASN A 58 6.381 5.061 -10.607 1.00 0.00 N ATOM 0 H ASN A 58 4.589 3.067 -9.192 1.00 0.00 H new ATOM 0 HA ASN A 58 3.330 5.105 -10.718 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.159 2.776 -11.193 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.302 3.409 -12.584 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.074 5.809 -10.620 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.231 4.520 -9.756 1.00 0.00 H new ATOM 824 N ASP A 59 2.119 2.042 -10.996 1.00 0.00 N ATOM 825 CA ASP A 59 0.958 1.278 -11.438 1.00 0.00 C ATOM 826 C ASP A 59 -0.329 2.063 -11.208 1.00 0.00 C ATOM 827 O ASP A 59 -0.846 2.143 -10.093 1.00 0.00 O ATOM 828 CB ASP A 59 0.892 -0.061 -10.702 1.00 0.00 C ATOM 829 CG ASP A 59 2.161 -0.875 -10.866 1.00 0.00 C ATOM 830 OD1 ASP A 59 2.883 -0.655 -11.861 1.00 0.00 O ATOM 831 OD2 ASP A 59 2.432 -1.731 -9.998 1.00 0.00 O ATOM 0 H ASP A 59 2.832 1.489 -10.520 1.00 0.00 H new ATOM 0 HA ASP A 59 1.062 1.092 -12.507 1.00 0.00 H new ATOM 0 HB2 ASP A 59 0.714 0.119 -9.642 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.044 -0.636 -11.075 1.00 0.00 H new ATOM 836 N PRO A 60 -0.861 2.658 -12.286 1.00 0.00 N ATOM 837 CA PRO A 60 -2.094 3.448 -12.227 1.00 0.00 C ATOM 838 C PRO A 60 -3.325 2.583 -11.976 1.00 0.00 C ATOM 839 O PRO A 60 -4.252 2.995 -11.278 1.00 0.00 O ATOM 840 CB PRO A 60 -2.169 4.094 -13.613 1.00 0.00 C ATOM 841 CG PRO A 60 -1.396 3.179 -14.499 1.00 0.00 C ATOM 842 CD PRO A 60 -0.299 2.604 -13.646 1.00 0.00 C ATOM 0 HA PRO A 60 -2.079 4.166 -11.407 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.201 4.192 -13.949 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.739 5.096 -13.607 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.034 2.390 -14.897 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -0.985 3.718 -15.353 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -0.055 1.583 -13.940 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.619 3.187 -13.725 1.00 0.00 H new ATOM 850 N ARG A 61 -3.327 1.384 -12.547 1.00 0.00 N ATOM 851 CA ARG A 61 -4.444 0.462 -12.385 1.00 0.00 C ATOM 852 C ARG A 61 -4.129 -0.594 -11.329 1.00 0.00 C ATOM 853 O ARG A 61 -4.545 -1.748 -11.446 1.00 0.00 O ATOM 854 CB ARG A 61 -4.771 -0.216 -13.717 1.00 0.00 C ATOM 855 CG ARG A 61 -3.616 -1.021 -14.291 1.00 0.00 C ATOM 856 CD ARG A 61 -4.112 -2.149 -15.182 1.00 0.00 C ATOM 857 NE ARG A 61 -4.266 -1.723 -16.570 1.00 0.00 N ATOM 858 CZ ARG A 61 -4.528 -2.558 -17.570 1.00 0.00 C ATOM 859 NH1 ARG A 61 -4.664 -3.856 -17.337 1.00 0.00 N ATOM 860 NH2 ARG A 61 -4.654 -2.094 -18.807 1.00 0.00 N ATOM 0 H ARG A 61 -2.567 1.028 -13.127 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.310 1.035 -12.054 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -5.628 -0.875 -13.579 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.067 0.545 -14.439 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.962 -0.364 -14.864 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.019 -1.434 -13.478 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.412 -2.983 -15.134 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.068 -2.514 -14.807 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.167 -0.731 -16.784 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -4.568 -4.217 -16.388 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.865 -4.494 -18.107 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -4.550 -1.096 -18.990 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -4.855 -2.735 -19.574 1.00 0.00 H new ATOM 874 N LEU A 62 -3.393 -0.192 -10.299 1.00 0.00 N ATOM 875 CA LEU A 62 -3.022 -1.103 -9.222 1.00 0.00 C ATOM 876 C LEU A 62 -3.739 -0.735 -7.927 1.00 0.00 C ATOM 877 O LEU A 62 -3.891 0.443 -7.602 1.00 0.00 O ATOM 878 CB LEU A 62 -1.508 -1.077 -9.005 1.00 0.00 C ATOM 879 CG LEU A 62 -1.016 -1.584 -7.649 1.00 0.00 C ATOM 880 CD1 LEU A 62 -1.047 -3.104 -7.604 1.00 0.00 C ATOM 881 CD2 LEU A 62 0.388 -1.069 -7.365 1.00 0.00 C ATOM 0 H LEU A 62 -3.041 0.759 -10.187 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.325 -2.110 -9.510 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.039 -1.675 -9.786 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.160 -0.052 -9.136 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.684 -1.204 -6.876 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.693 -3.446 -6.631 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.068 -3.452 -7.762 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.402 -3.504 -8.386 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.722 -1.440 -6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.068 -1.419 -8.142 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.380 0.021 -7.354 1.00 0.00 H new ATOM 893 N VAL A 63 -4.176 -1.751 -7.189 1.00 0.00 N ATOM 894 CA VAL A 63 -4.874 -1.535 -5.928 1.00 0.00 C ATOM 895 C VAL A 63 -3.921 -1.663 -4.744 1.00 0.00 C ATOM 896 O VAL A 63 -3.685 -2.760 -4.240 1.00 0.00 O ATOM 897 CB VAL A 63 -6.033 -2.534 -5.749 1.00 0.00 C ATOM 898 CG1 VAL A 63 -6.688 -2.354 -4.389 1.00 0.00 C ATOM 899 CG2 VAL A 63 -7.052 -2.372 -6.867 1.00 0.00 C ATOM 0 H VAL A 63 -4.059 -2.732 -7.443 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.278 -0.523 -5.959 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.630 -3.545 -5.799 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.504 -3.068 -4.281 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -5.951 -2.524 -3.605 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.079 -1.340 -4.305 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.864 -3.085 -6.725 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.452 -1.358 -6.850 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -6.571 -2.556 -7.827 1.00 0.00 H new ATOM 909 N TRP A 64 -3.378 -0.533 -4.306 1.00 0.00 N ATOM 910 CA TRP A 64 -2.450 -0.518 -3.180 1.00 0.00 C ATOM 911 C TRP A 64 -3.202 -0.424 -1.857 1.00 0.00 C ATOM 912 O TRP A 64 -4.152 0.348 -1.725 1.00 0.00 O ATOM 913 CB TRP A 64 -1.476 0.654 -3.311 1.00 0.00 C ATOM 914 CG TRP A 64 -0.318 0.572 -2.363 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.838 -0.134 -2.540 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.204 1.218 -1.091 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.663 0.034 -1.454 1.00 0.00 N ATOM 918 CE2 TRP A 64 1.047 0.860 -0.551 1.00 0.00 C ATOM 919 CE3 TRP A 64 -1.037 2.066 -0.355 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.482 1.320 0.689 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.604 2.521 0.876 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.646 2.149 1.387 1.00 0.00 C ATOM 0 H TRP A 64 -3.564 0.384 -4.712 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.888 -1.452 -3.192 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.098 0.691 -4.333 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.014 1.586 -3.136 1.00 0.00 H new ATOM 0 HD1 TRP A 64 1.070 -0.736 -3.406 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.585 -0.388 -1.339 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.002 2.360 -0.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.445 1.033 1.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.240 3.175 1.454 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.956 2.524 2.351 1.00 0.00 H new ATOM 933 N TYR A 65 -2.771 -1.215 -0.880 1.00 0.00 N ATOM 934 CA TYR A 65 -3.405 -1.222 0.433 1.00 0.00 C ATOM 935 C TYR A 65 -2.378 -0.984 1.536 1.00 0.00 C ATOM 936 O TYR A 65 -1.216 -1.372 1.413 1.00 0.00 O ATOM 937 CB TYR A 65 -4.124 -2.552 0.668 1.00 0.00 C ATOM 938 CG TYR A 65 -5.441 -2.666 -0.066 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.410 -1.677 0.046 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.716 -3.764 -0.872 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.615 -1.778 -0.622 1.00 0.00 C ATOM 942 CE2 TYR A 65 -6.917 -3.873 -1.546 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.863 -2.878 -1.417 1.00 0.00 C ATOM 944 OH TYR A 65 -9.062 -2.982 -2.085 1.00 0.00 O ATOM 0 H TYR A 65 -1.986 -1.859 -0.973 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.134 -0.412 0.460 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.472 -3.368 0.356 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.301 -2.676 1.736 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.218 -0.814 0.666 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.978 -4.546 -0.973 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.358 -1.001 -0.523 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.114 -4.732 -2.170 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.078 -3.815 -2.602 1.00 0.00 H new ATOM 954 N CYS A 66 -2.816 -0.344 2.615 1.00 0.00 N ATOM 955 CA CYS A 66 -1.937 -0.054 3.742 1.00 0.00 C ATOM 956 C CYS A 66 -2.130 -1.074 4.860 1.00 0.00 C ATOM 957 O CYS A 66 -3.252 -1.490 5.148 1.00 0.00 O ATOM 958 CB CYS A 66 -2.203 1.357 4.272 1.00 0.00 C ATOM 959 SG CYS A 66 -3.844 1.568 5.034 1.00 0.00 S ATOM 0 H CYS A 66 -3.775 -0.016 2.733 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.906 -0.116 3.392 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.438 1.608 5.007 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.101 2.067 3.451 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.623 0.596 4.662 1.00 0.00 H new ATOM 964 N ALA A 67 -1.028 -1.473 5.486 1.00 0.00 N ATOM 965 CA ALA A 67 -1.076 -2.442 6.573 1.00 0.00 C ATOM 966 C ALA A 67 -2.384 -2.333 7.350 1.00 0.00 C ATOM 967 O ALA A 67 -3.091 -3.323 7.537 1.00 0.00 O ATOM 968 CB ALA A 67 0.111 -2.249 7.505 1.00 0.00 C ATOM 0 H ALA A 67 -0.091 -1.140 5.259 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.025 -3.440 6.138 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.062 -2.980 8.312 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.037 -2.386 6.947 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.085 -1.243 7.924 1.00 0.00 H new ATOM 974 N ARG A 68 -2.699 -1.123 7.800 1.00 0.00 N ATOM 975 CA ARG A 68 -3.921 -0.884 8.558 1.00 0.00 C ATOM 976 C ARG A 68 -5.060 -1.760 8.044 1.00 0.00 C ATOM 977 O ARG A 68 -5.732 -2.443 8.818 1.00 0.00 O ATOM 978 CB ARG A 68 -4.320 0.590 8.474 1.00 0.00 C ATOM 979 CG ARG A 68 -3.760 1.438 9.605 1.00 0.00 C ATOM 980 CD ARG A 68 -4.723 1.505 10.780 1.00 0.00 C ATOM 981 NE ARG A 68 -4.268 2.439 11.807 1.00 0.00 N ATOM 982 CZ ARG A 68 -3.395 2.119 12.756 1.00 0.00 C ATOM 983 NH1 ARG A 68 -2.885 0.897 12.809 1.00 0.00 N ATOM 984 NH2 ARG A 68 -3.031 3.025 13.656 1.00 0.00 N ATOM 0 H ARG A 68 -2.125 -0.293 7.653 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.728 -1.142 9.599 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.978 0.997 7.522 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.407 0.664 8.480 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -2.808 1.022 9.936 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.558 2.445 9.241 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.708 1.808 10.425 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -4.833 0.512 11.216 1.00 0.00 H new ATOM 0 HE ARG A 68 -4.641 3.388 11.795 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -3.162 0.198 12.120 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -2.215 0.655 13.539 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.422 3.966 13.619 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -2.361 2.779 14.385 1.00 0.00 H new ATOM 998 N CYS A 69 -5.272 -1.735 6.732 1.00 0.00 N ATOM 999 CA CYS A 69 -6.329 -2.525 6.113 1.00 0.00 C ATOM 1000 C CYS A 69 -5.827 -3.921 5.755 1.00 0.00 C ATOM 1001 O CYS A 69 -6.470 -4.924 6.068 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.851 -1.822 4.858 1.00 0.00 C ATOM 1003 SG CYS A 69 -5.561 -1.433 3.632 1.00 0.00 S ATOM 0 H CYS A 69 -4.725 -1.176 6.077 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.142 -2.624 6.832 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -7.605 -2.453 4.388 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.348 -0.898 5.153 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.398 -1.424 4.213 1.00 0.00 H new ATOM 1008 N THR A 70 -4.672 -3.979 5.098 1.00 0.00 N ATOM 1009 CA THR A 70 -4.084 -5.250 4.698 1.00 0.00 C ATOM 1010 C THR A 70 -4.223 -6.293 5.801 1.00 0.00 C ATOM 1011 O THR A 70 -4.673 -7.412 5.557 1.00 0.00 O ATOM 1012 CB THR A 70 -2.593 -5.092 4.342 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.418 -3.987 3.449 1.00 0.00 O ATOM 1014 CG2 THR A 70 -2.052 -6.360 3.700 1.00 0.00 C ATOM 0 H THR A 70 -4.126 -3.160 4.832 1.00 0.00 H new ATOM 0 HA THR A 70 -4.628 -5.585 3.815 1.00 0.00 H new ATOM 0 HB THR A 70 -2.040 -4.906 5.263 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.468 -3.892 3.229 1.00 0.00 H new ATOM 0 HG21 THR A 70 -0.998 -6.224 3.458 1.00 0.00 H new ATOM 0 HG22 THR A 70 -2.160 -7.194 4.394 1.00 0.00 H new ATOM 0 HG23 THR A 70 -2.609 -6.572 2.788 1.00 0.00 H new