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= -0.921! USER MOD Set 1.2: A 39 CYS SG : rot 139:sc= 0.907 USER MOD Set 1.3: A 66 CYS SG : rot -16:sc=-0.000604 USER MOD Set 1.4: A 69 CYS SG : rot -22:sc= -0.537 USER MOD Set 1.5: A 70 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 19 CYS SG : rot -79:sc= 0.776 USER MOD Set 2.2: A 22 CYS SG : rot -169:sc= -0.985 USER MOD Set 2.3: A 24 GLN : amide:sc= 0.197 X(o=-7.4,f=-7.8) USER MOD Set 2.4: A 44 HIS : +bothHN:sc= -6.15! C(o=-7.4!,f=-13!) USER MOD Set 2.5: A 47 CYS SG : rot 180:sc= -1.22 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.63 K(o=-0.63,f=-3.5!) USER MOD Single : A 37 GLN : amide:sc= -0.255 X(o=-0.26,f=-0.26) USER MOD Single : A 40 HIS : no HD1:sc= -2.86! C(o=-2.9!,f=-2.5!) USER MOD Single : A 41 ASN : amide:sc= -0.507 K(o=-0.51,f=-5.6!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -9.03! C(o=-9!,f=-21!) USER MOD Single : A 48 HIS : no HE2:sc= -5.92 K(o=-5.9,f=-8.3!) USER MOD Single : A 49 LYS NZ :NH3+ 146:sc= -0.0296 (180deg=-0.797) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN :FLIP amide:sc= -0.891 F(o=-3.5!,f=-0.89) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.684 16.252 0.352 1.00 0.00 N ATOM 187 CA LEU A 17 -1.064 15.102 -0.297 1.00 0.00 C ATOM 188 C LEU A 17 0.021 14.497 0.589 1.00 0.00 C ATOM 189 O LEU A 17 0.819 13.676 0.137 1.00 0.00 O ATOM 190 CB LEU A 17 -0.468 15.511 -1.645 1.00 0.00 C ATOM 191 CG LEU A 17 0.602 16.603 -1.602 1.00 0.00 C ATOM 192 CD1 LEU A 17 1.926 16.034 -1.118 1.00 0.00 C ATOM 193 CD2 LEU A 17 0.763 17.245 -2.972 1.00 0.00 C ATOM 0 HA LEU A 17 -1.835 14.350 -0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.037 14.626 -2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.279 15.850 -2.290 1.00 0.00 H new ATOM 0 HG LEU A 17 0.282 17.372 -0.898 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.675 16.825 -1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.801 15.622 -0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.253 15.246 -1.796 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.528 18.020 -2.923 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.060 16.487 -3.697 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.184 17.689 -3.279 1.00 0.00 H new ATOM 205 N ALA A 18 0.042 14.906 1.853 1.00 0.00 N ATOM 206 CA ALA A 18 1.025 14.401 2.803 1.00 0.00 C ATOM 207 C ALA A 18 0.576 13.074 3.405 1.00 0.00 C ATOM 208 O ALA A 18 -0.613 12.861 3.648 1.00 0.00 O ATOM 209 CB ALA A 18 1.271 15.425 3.902 1.00 0.00 C ATOM 0 H ALA A 18 -0.611 15.586 2.243 1.00 0.00 H new ATOM 0 HA ALA A 18 1.958 14.229 2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.007 15.035 4.605 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.644 16.349 3.461 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.338 15.625 4.428 1.00 0.00 H new ATOM 215 N CYS A 19 1.533 12.184 3.644 1.00 0.00 N ATOM 216 CA CYS A 19 1.236 10.876 4.217 1.00 0.00 C ATOM 217 C CYS A 19 0.572 11.019 5.584 1.00 0.00 C ATOM 218 O CYS A 19 0.296 12.129 6.039 1.00 0.00 O ATOM 219 CB CYS A 19 2.517 10.049 4.344 1.00 0.00 C ATOM 220 SG CYS A 19 3.421 10.313 5.903 1.00 0.00 S ATOM 0 H CYS A 19 2.521 12.344 3.450 1.00 0.00 H new ATOM 0 HA CYS A 19 0.545 10.363 3.549 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.265 8.992 4.257 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.176 10.289 3.509 1.00 0.00 H new ATOM 0 HG CYS A 19 4.101 11.419 5.829 1.00 0.00 H new ATOM 225 N VAL A 20 0.320 9.887 6.234 1.00 0.00 N ATOM 226 CA VAL A 20 -0.310 9.885 7.549 1.00 0.00 C ATOM 227 C VAL A 20 0.701 9.556 8.641 1.00 0.00 C ATOM 228 O VAL A 20 0.457 9.804 9.822 1.00 0.00 O ATOM 229 CB VAL A 20 -1.469 8.873 7.614 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.119 7.610 6.843 1.00 0.00 C ATOM 231 CG2 VAL A 20 -1.810 8.547 9.061 1.00 0.00 C ATOM 0 H VAL A 20 0.542 8.960 5.871 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.704 10.888 7.714 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.347 9.322 7.149 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.950 6.907 6.900 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.928 7.862 5.800 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.228 7.155 7.275 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.631 7.831 9.089 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.937 8.118 9.553 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.107 9.459 9.579 1.00 0.00 H new ATOM 241 N VAL A 21 1.837 8.995 8.239 1.00 0.00 N ATOM 242 CA VAL A 21 2.887 8.633 9.184 1.00 0.00 C ATOM 243 C VAL A 21 3.541 9.874 9.781 1.00 0.00 C ATOM 244 O VAL A 21 3.290 10.227 10.934 1.00 0.00 O ATOM 245 CB VAL A 21 3.970 7.767 8.514 1.00 0.00 C ATOM 246 CG1 VAL A 21 5.097 7.470 9.492 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.365 6.478 7.978 1.00 0.00 C ATOM 0 H VAL A 21 2.054 8.781 7.265 1.00 0.00 H new ATOM 0 HA VAL A 21 2.413 8.058 9.979 1.00 0.00 H new ATOM 0 HB VAL A 21 4.387 8.323 7.674 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.853 6.857 9.001 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.548 8.406 9.823 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.699 6.934 10.354 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.144 5.878 7.508 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.920 5.916 8.799 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.596 6.715 7.242 1.00 0.00 H new ATOM 257 N CYS A 22 4.381 10.532 8.990 1.00 0.00 N ATOM 258 CA CYS A 22 5.073 11.734 9.439 1.00 0.00 C ATOM 259 C CYS A 22 4.268 12.985 9.096 1.00 0.00 C ATOM 260 O CYS A 22 4.521 14.064 9.631 1.00 0.00 O ATOM 261 CB CYS A 22 6.461 11.817 8.802 1.00 0.00 C ATOM 262 SG CYS A 22 6.439 12.135 7.008 1.00 0.00 S ATOM 0 H CYS A 22 4.599 10.253 8.034 1.00 0.00 H new ATOM 0 HA CYS A 22 5.181 11.678 10.522 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.028 12.608 9.293 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.991 10.883 8.988 1.00 0.00 H new ATOM 0 HG CYS A 22 7.632 11.960 6.522 1.00 0.00 H new ATOM 267 N ARG A 23 3.298 12.830 8.200 1.00 0.00 N ATOM 268 CA ARG A 23 2.457 13.946 7.785 1.00 0.00 C ATOM 269 C ARG A 23 3.278 15.000 7.047 1.00 0.00 C ATOM 270 O ARG A 23 3.277 16.173 7.419 1.00 0.00 O ATOM 271 CB ARG A 23 1.773 14.576 8.999 1.00 0.00 C ATOM 272 CG ARG A 23 0.936 13.595 9.804 1.00 0.00 C ATOM 273 CD ARG A 23 0.659 14.117 11.205 1.00 0.00 C ATOM 274 NE ARG A 23 -0.516 13.488 11.801 1.00 0.00 N ATOM 275 CZ ARG A 23 -1.755 13.679 11.362 1.00 0.00 C ATOM 276 NH1 ARG A 23 -1.979 14.478 10.328 1.00 0.00 N ATOM 277 NH2 ARG A 23 -2.773 13.071 11.957 1.00 0.00 N ATOM 0 H ARG A 23 3.076 11.943 7.748 1.00 0.00 H new ATOM 0 HA ARG A 23 1.696 13.562 7.106 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.533 15.011 9.649 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.136 15.394 8.663 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.007 13.412 9.290 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.455 12.639 9.867 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.528 13.935 11.838 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.512 15.196 11.167 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.378 12.868 12.599 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.199 14.947 9.868 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.931 14.623 9.993 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.605 12.456 12.753 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.724 13.219 11.619 1.00 0.00 H new ATOM 291 N GLN A 24 3.977 14.572 6.001 1.00 0.00 N ATOM 292 CA GLN A 24 4.803 15.479 5.212 1.00 0.00 C ATOM 293 C GLN A 24 4.563 15.275 3.719 1.00 0.00 C ATOM 294 O GLN A 24 3.861 14.348 3.315 1.00 0.00 O ATOM 295 CB GLN A 24 6.282 15.268 5.536 1.00 0.00 C ATOM 296 CG GLN A 24 6.649 15.625 6.967 1.00 0.00 C ATOM 297 CD GLN A 24 8.146 15.751 7.172 1.00 0.00 C ATOM 298 OE1 GLN A 24 8.652 16.827 7.491 1.00 0.00 O ATOM 299 NE2 GLN A 24 8.863 14.648 6.991 1.00 0.00 N ATOM 0 H GLN A 24 3.988 13.604 5.680 1.00 0.00 H new ATOM 0 HA GLN A 24 4.524 16.501 5.470 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.540 14.225 5.353 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.884 15.869 4.855 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.169 16.565 7.237 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.257 14.862 7.640 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.402 13.777 6.727 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.875 14.671 7.116 1.00 0.00 H new ATOM 308 N MET A 25 5.149 16.147 2.906 1.00 0.00 N ATOM 309 CA MET A 25 4.999 16.061 1.458 1.00 0.00 C ATOM 310 C MET A 25 6.331 15.728 0.792 1.00 0.00 C ATOM 311 O MET A 25 6.370 15.280 -0.354 1.00 0.00 O ATOM 312 CB MET A 25 4.452 17.376 0.901 1.00 0.00 C ATOM 313 CG MET A 25 3.116 17.782 1.503 1.00 0.00 C ATOM 314 SD MET A 25 3.299 18.805 2.976 1.00 0.00 S ATOM 315 CE MET A 25 3.151 20.445 2.269 1.00 0.00 C ATOM 0 H MET A 25 5.732 16.921 3.225 1.00 0.00 H new ATOM 0 HA MET A 25 4.293 15.260 1.238 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.179 18.168 1.082 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.342 17.286 -0.180 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.537 18.326 0.757 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.549 16.886 1.756 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.243 21.191 3.058 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.940 20.596 1.532 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.179 20.547 1.786 1.00 0.00 H new ATOM 325 N THR A 26 7.422 15.951 1.518 1.00 0.00 N ATOM 326 CA THR A 26 8.756 15.677 0.997 1.00 0.00 C ATOM 327 C THR A 26 8.811 14.313 0.320 1.00 0.00 C ATOM 328 O THR A 26 8.522 13.289 0.938 1.00 0.00 O ATOM 329 CB THR A 26 9.816 15.727 2.113 1.00 0.00 C ATOM 330 OG1 THR A 26 9.727 16.970 2.819 1.00 0.00 O ATOM 331 CG2 THR A 26 11.215 15.563 1.539 1.00 0.00 C ATOM 0 H THR A 26 7.408 16.321 2.469 1.00 0.00 H new ATOM 0 HA THR A 26 8.975 16.453 0.264 1.00 0.00 H new ATOM 0 HB THR A 26 9.625 14.904 2.802 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.403 16.993 3.528 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.946 15.602 2.346 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.289 14.603 1.028 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.414 16.367 0.830 1.00 0.00 H new ATOM 339 N VAL A 27 9.186 14.305 -0.956 1.00 0.00 N ATOM 340 CA VAL A 27 9.282 13.066 -1.717 1.00 0.00 C ATOM 341 C VAL A 27 10.554 13.033 -2.557 1.00 0.00 C ATOM 342 O VAL A 27 11.322 13.994 -2.575 1.00 0.00 O ATOM 343 CB VAL A 27 8.065 12.880 -2.643 1.00 0.00 C ATOM 344 CG1 VAL A 27 6.822 12.550 -1.830 1.00 0.00 C ATOM 345 CG2 VAL A 27 7.844 14.125 -3.488 1.00 0.00 C ATOM 0 H VAL A 27 9.428 15.144 -1.484 1.00 0.00 H new ATOM 0 HA VAL A 27 9.307 12.252 -0.993 1.00 0.00 H new ATOM 0 HB VAL A 27 8.264 12.044 -3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.972 12.422 -2.500 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.986 11.628 -1.272 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.616 13.363 -1.134 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.980 13.976 -4.136 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.665 14.980 -2.836 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.728 14.312 -4.098 1.00 0.00 H new ATOM 355 N ALA A 28 10.770 11.920 -3.251 1.00 0.00 N ATOM 356 CA ALA A 28 11.948 11.763 -4.094 1.00 0.00 C ATOM 357 C ALA A 28 11.885 10.463 -4.889 1.00 0.00 C ATOM 358 O ALA A 28 11.052 9.598 -4.617 1.00 0.00 O ATOM 359 CB ALA A 28 13.213 11.806 -3.249 1.00 0.00 C ATOM 0 H ALA A 28 10.144 11.114 -3.246 1.00 0.00 H new ATOM 0 HA ALA A 28 11.969 12.591 -4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.085 11.687 -3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.272 12.763 -2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.190 10.998 -2.517 1.00 0.00 H new ATOM 397 N GLN A 32 8.424 8.020 -3.079 1.00 0.00 N ATOM 398 CA GLN A 32 7.272 8.874 -3.338 1.00 0.00 C ATOM 399 C GLN A 32 6.148 8.589 -2.347 1.00 0.00 C ATOM 400 O GLN A 32 6.315 7.804 -1.413 1.00 0.00 O ATOM 401 CB GLN A 32 6.770 8.670 -4.769 1.00 0.00 C ATOM 402 CG GLN A 32 7.799 9.021 -5.831 1.00 0.00 C ATOM 403 CD GLN A 32 7.869 10.511 -6.105 1.00 0.00 C ATOM 404 OE1 GLN A 32 7.385 11.322 -5.316 1.00 0.00 O ATOM 405 NE2 GLN A 32 8.474 10.878 -7.229 1.00 0.00 N ATOM 0 HA GLN A 32 7.586 9.911 -3.215 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.471 7.630 -4.895 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.879 9.279 -4.923 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.780 8.667 -5.512 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.556 8.496 -6.755 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.861 10.171 -7.854 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.552 11.867 -7.467 1.00 0.00 H new ATOM 414 N LEU A 33 5.004 9.231 -2.556 1.00 0.00 N ATOM 415 CA LEU A 33 3.852 9.046 -1.680 1.00 0.00 C ATOM 416 C LEU A 33 2.835 8.101 -2.311 1.00 0.00 C ATOM 417 O LEU A 33 2.624 8.119 -3.524 1.00 0.00 O ATOM 418 CB LEU A 33 3.195 10.394 -1.378 1.00 0.00 C ATOM 419 CG LEU A 33 3.774 11.173 -0.197 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.533 12.665 -0.372 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.172 10.683 1.112 1.00 0.00 C ATOM 0 H LEU A 33 4.849 9.884 -3.324 1.00 0.00 H new ATOM 0 HA LEU A 33 4.202 8.603 -0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.266 11.018 -2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.135 10.225 -1.191 1.00 0.00 H new ATOM 0 HG LEU A 33 4.850 11.001 -0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.952 13.203 0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.013 13.006 -1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.461 12.856 -0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.596 11.249 1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.091 10.824 1.091 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.397 9.624 1.242 1.00 0.00 H new ATOM 433 N VAL A 34 2.204 7.278 -1.480 1.00 0.00 N ATOM 434 CA VAL A 34 1.205 6.328 -1.956 1.00 0.00 C ATOM 435 C VAL A 34 -0.160 6.610 -1.338 1.00 0.00 C ATOM 436 O VAL A 34 -0.255 7.205 -0.266 1.00 0.00 O ATOM 437 CB VAL A 34 1.612 4.878 -1.634 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.758 3.896 -2.421 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.090 4.662 -1.923 1.00 0.00 C ATOM 0 H VAL A 34 2.367 7.250 -0.473 1.00 0.00 H new ATOM 0 HA VAL A 34 1.143 6.449 -3.037 1.00 0.00 H new ATOM 0 HB VAL A 34 1.443 4.700 -0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.060 2.877 -2.180 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.291 4.035 -2.159 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.892 4.072 -3.488 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.360 3.632 -1.690 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.287 4.859 -2.977 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.684 5.340 -1.310 1.00 0.00 H new ATOM 449 N GLU A 35 -1.214 6.179 -2.024 1.00 0.00 N ATOM 450 CA GLU A 35 -2.574 6.386 -1.542 1.00 0.00 C ATOM 451 C GLU A 35 -3.344 5.069 -1.502 1.00 0.00 C ATOM 452 O GLU A 35 -3.485 4.388 -2.518 1.00 0.00 O ATOM 453 CB GLU A 35 -3.307 7.391 -2.434 1.00 0.00 C ATOM 454 CG GLU A 35 -4.739 7.657 -2.001 1.00 0.00 C ATOM 455 CD GLU A 35 -5.381 8.792 -2.776 1.00 0.00 C ATOM 456 OE1 GLU A 35 -5.184 9.962 -2.387 1.00 0.00 O ATOM 457 OE2 GLU A 35 -6.081 8.510 -3.772 1.00 0.00 O ATOM 0 H GLU A 35 -1.152 5.685 -2.914 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.516 6.784 -0.529 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.756 8.332 -2.436 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.309 7.020 -3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.330 6.751 -2.135 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.755 7.894 -0.937 1.00 0.00 H new ATOM 464 N CYS A 36 -3.839 4.716 -0.321 1.00 0.00 N ATOM 465 CA CYS A 36 -4.594 3.481 -0.146 1.00 0.00 C ATOM 466 C CYS A 36 -5.962 3.580 -0.814 1.00 0.00 C ATOM 467 O CYS A 36 -6.436 4.674 -1.121 1.00 0.00 O ATOM 468 CB CYS A 36 -4.762 3.168 1.343 1.00 0.00 C ATOM 469 SG CYS A 36 -5.849 1.747 1.685 1.00 0.00 S ATOM 0 H CYS A 36 -3.731 5.268 0.530 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.036 2.673 -0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.781 2.974 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.163 4.048 1.845 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.978 1.599 2.970 1.00 0.00 H new ATOM 474 N GLN A 37 -6.591 2.430 -1.034 1.00 0.00 N ATOM 475 CA GLN A 37 -7.905 2.388 -1.666 1.00 0.00 C ATOM 476 C GLN A 37 -9.003 2.190 -0.626 1.00 0.00 C ATOM 477 O GLN A 37 -10.090 2.755 -0.743 1.00 0.00 O ATOM 478 CB GLN A 37 -7.960 1.264 -2.703 1.00 0.00 C ATOM 479 CG GLN A 37 -7.044 1.491 -3.895 1.00 0.00 C ATOM 480 CD GLN A 37 -7.213 2.868 -4.507 1.00 0.00 C ATOM 481 OE1 GLN A 37 -8.165 3.118 -5.247 1.00 0.00 O ATOM 482 NE2 GLN A 37 -6.288 3.770 -4.201 1.00 0.00 N ATOM 0 H GLN A 37 -6.213 1.516 -0.784 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.071 3.342 -2.166 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.691 0.324 -2.222 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.985 1.158 -3.058 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.008 1.361 -3.582 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.245 0.734 -4.653 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.516 3.519 -3.583 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.350 4.714 -4.583 1.00 0.00 H new ATOM 491 N GLU A 38 -8.710 1.384 0.390 1.00 0.00 N ATOM 492 CA GLU A 38 -9.674 1.112 1.450 1.00 0.00 C ATOM 493 C GLU A 38 -9.802 2.307 2.390 1.00 0.00 C ATOM 494 O GLU A 38 -10.831 2.983 2.417 1.00 0.00 O ATOM 495 CB GLU A 38 -9.259 -0.131 2.240 1.00 0.00 C ATOM 496 CG GLU A 38 -10.432 -0.905 2.817 1.00 0.00 C ATOM 497 CD GLU A 38 -11.542 -1.122 1.807 1.00 0.00 C ATOM 498 OE1 GLU A 38 -11.403 -2.025 0.956 1.00 0.00 O ATOM 499 OE2 GLU A 38 -12.550 -0.387 1.869 1.00 0.00 O ATOM 0 H GLU A 38 -7.814 0.909 0.501 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.644 0.932 0.986 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.685 -0.790 1.589 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.598 0.169 3.053 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.082 -1.871 3.179 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.829 -0.367 3.678 1.00 0.00 H new ATOM 506 N CYS A 39 -8.750 2.561 3.160 1.00 0.00 N ATOM 507 CA CYS A 39 -8.742 3.673 4.103 1.00 0.00 C ATOM 508 C CYS A 39 -8.584 5.004 3.374 1.00 0.00 C ATOM 509 O CYS A 39 -8.969 6.055 3.886 1.00 0.00 O ATOM 510 CB CYS A 39 -7.613 3.499 5.120 1.00 0.00 C ATOM 511 SG CYS A 39 -7.190 1.762 5.472 1.00 0.00 S ATOM 0 H CYS A 39 -7.891 2.011 3.150 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.697 3.678 4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.724 4.011 4.751 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.899 3.988 6.051 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.898 1.637 5.548 1.00 0.00 H new ATOM 516 N HIS A 40 -8.015 4.950 2.174 1.00 0.00 N ATOM 517 CA HIS A 40 -7.806 6.151 1.372 1.00 0.00 C ATOM 518 C HIS A 40 -6.845 7.109 2.070 1.00 0.00 C ATOM 519 O HIS A 40 -7.006 8.326 1.997 1.00 0.00 O ATOM 520 CB HIS A 40 -9.139 6.851 1.107 1.00 0.00 C ATOM 521 CG HIS A 40 -9.897 6.277 -0.050 1.00 0.00 C ATOM 522 ND1 HIS A 40 -9.855 6.817 -1.319 1.00 0.00 N ATOM 523 CD2 HIS A 40 -10.718 5.204 -0.127 1.00 0.00 C ATOM 524 CE1 HIS A 40 -10.619 6.101 -2.125 1.00 0.00 C ATOM 525 NE2 HIS A 40 -11.154 5.116 -1.426 1.00 0.00 N ATOM 0 H HIS A 40 -7.690 4.088 1.735 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.366 5.851 0.421 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.757 6.789 2.003 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.954 7.909 0.921 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -10.981 4.540 0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -10.779 6.289 -3.176 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -11.788 4.406 -1.792 1.00 0.00 H new ATOM 534 N ASN A 41 -5.846 6.550 2.745 1.00 0.00 N ATOM 535 CA ASN A 41 -4.860 7.355 3.457 1.00 0.00 C ATOM 536 C ASN A 41 -3.535 7.387 2.700 1.00 0.00 C ATOM 537 O ASN A 41 -3.191 6.442 1.989 1.00 0.00 O ATOM 538 CB ASN A 41 -4.641 6.802 4.866 1.00 0.00 C ATOM 539 CG ASN A 41 -5.852 6.997 5.758 1.00 0.00 C ATOM 540 OD1 ASN A 41 -6.833 6.259 5.661 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.789 7.994 6.632 1.00 0.00 N ATOM 0 H ASN A 41 -5.698 5.543 2.814 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.242 8.373 3.529 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.406 5.739 4.804 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.778 7.293 5.316 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.574 8.174 7.258 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.956 8.580 6.677 1.00 0.00 H new ATOM 548 N LEU A 42 -2.796 8.480 2.858 1.00 0.00 N ATOM 549 CA LEU A 42 -1.509 8.635 2.190 1.00 0.00 C ATOM 550 C LEU A 42 -0.387 8.019 3.020 1.00 0.00 C ATOM 551 O LEU A 42 -0.241 8.320 4.205 1.00 0.00 O ATOM 552 CB LEU A 42 -1.218 10.116 1.938 1.00 0.00 C ATOM 553 CG LEU A 42 -2.055 10.788 0.849 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.687 12.259 0.725 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.868 10.076 -0.482 1.00 0.00 C ATOM 0 H LEU A 42 -3.066 9.271 3.442 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.558 8.113 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.368 10.659 2.871 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.165 10.219 1.675 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.106 10.720 1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.293 12.721 -0.055 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.872 12.762 1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.632 12.350 0.466 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.471 10.568 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.817 10.113 -0.770 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.181 9.036 -0.386 1.00 0.00 H new ATOM 567 N TYR A 43 0.403 7.158 2.389 1.00 0.00 N ATOM 568 CA TYR A 43 1.512 6.499 3.070 1.00 0.00 C ATOM 569 C TYR A 43 2.789 6.584 2.239 1.00 0.00 C ATOM 570 O TYR A 43 2.875 6.014 1.151 1.00 0.00 O ATOM 571 CB TYR A 43 1.169 5.035 3.349 1.00 0.00 C ATOM 572 CG TYR A 43 0.394 4.828 4.631 1.00 0.00 C ATOM 573 CD1 TYR A 43 1.051 4.672 5.845 1.00 0.00 C ATOM 574 CD2 TYR A 43 -0.994 4.788 4.627 1.00 0.00 C ATOM 575 CE1 TYR A 43 0.348 4.482 7.019 1.00 0.00 C ATOM 576 CE2 TYR A 43 -1.706 4.600 5.796 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.031 4.447 6.989 1.00 0.00 C ATOM 578 OH TYR A 43 -1.736 4.259 8.156 1.00 0.00 O ATOM 0 H TYR A 43 0.297 6.900 1.408 1.00 0.00 H new ATOM 0 HA TYR A 43 1.681 7.013 4.017 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.587 4.642 2.515 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.092 4.457 3.395 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.130 4.700 5.872 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.526 4.906 3.694 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.874 4.362 7.954 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.785 4.573 5.776 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.697 4.261 7.962 1.00 0.00 H new ATOM 588 N HIS A 44 3.780 7.301 2.760 1.00 0.00 N ATOM 589 CA HIS A 44 5.054 7.461 2.068 1.00 0.00 C ATOM 590 C HIS A 44 5.681 6.104 1.764 1.00 0.00 C ATOM 591 O HIS A 44 5.833 5.267 2.653 1.00 0.00 O ATOM 592 CB HIS A 44 6.013 8.302 2.911 1.00 0.00 C ATOM 593 CG HIS A 44 6.035 9.750 2.528 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.586 10.755 3.358 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.456 10.360 1.395 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.729 11.920 2.753 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.256 11.708 1.560 1.00 0.00 N ATOM 0 H HIS A 44 3.725 7.780 3.659 1.00 0.00 H new ATOM 0 HA HIS A 44 4.866 7.974 1.125 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.731 8.217 3.961 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.020 7.894 2.817 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.203 10.620 4.294 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.872 9.876 0.524 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.461 12.882 3.163 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.478 12.429 0.873 1.00 0.00 H new ATOM 605 N GLN A 45 6.042 5.894 0.502 1.00 0.00 N ATOM 606 CA GLN A 45 6.651 4.638 0.082 1.00 0.00 C ATOM 607 C GLN A 45 7.618 4.120 1.141 1.00 0.00 C ATOM 608 O GLN A 45 7.871 2.918 1.231 1.00 0.00 O ATOM 609 CB GLN A 45 7.384 4.822 -1.248 1.00 0.00 C ATOM 610 CG GLN A 45 6.499 4.610 -2.466 1.00 0.00 C ATOM 611 CD GLN A 45 7.272 4.107 -3.669 1.00 0.00 C ATOM 612 OE1 GLN A 45 7.668 2.942 -3.725 1.00 0.00 O ATOM 613 NE2 GLN A 45 7.492 4.985 -4.641 1.00 0.00 N ATOM 0 H GLN A 45 5.923 6.577 -0.246 1.00 0.00 H new ATOM 0 HA GLN A 45 5.856 3.904 -0.047 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.804 5.827 -1.285 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.221 4.125 -1.292 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.713 3.896 -2.219 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.008 5.549 -2.721 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.146 5.940 -4.553 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.007 4.704 -5.475 1.00 0.00 H new ATOM 622 N ASP A 46 8.157 5.034 1.941 1.00 0.00 N ATOM 623 CA ASP A 46 9.096 4.670 2.995 1.00 0.00 C ATOM 624 C ASP A 46 8.383 4.540 4.337 1.00 0.00 C ATOM 625 O ASP A 46 8.313 3.454 4.913 1.00 0.00 O ATOM 626 CB ASP A 46 10.213 5.711 3.095 1.00 0.00 C ATOM 627 CG ASP A 46 10.883 5.712 4.455 1.00 0.00 C ATOM 628 OD1 ASP A 46 10.815 4.677 5.151 1.00 0.00 O ATOM 629 OD2 ASP A 46 11.476 6.747 4.822 1.00 0.00 O ATOM 0 H ASP A 46 7.959 6.033 1.879 1.00 0.00 H new ATOM 0 HA ASP A 46 9.532 3.704 2.741 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.959 5.514 2.326 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.802 6.701 2.895 1.00 0.00 H new ATOM 634 N CYS A 47 7.855 5.655 4.831 1.00 0.00 N ATOM 635 CA CYS A 47 7.148 5.668 6.106 1.00 0.00 C ATOM 636 C CYS A 47 6.392 4.361 6.322 1.00 0.00 C ATOM 637 O CYS A 47 6.355 3.828 7.431 1.00 0.00 O ATOM 638 CB CYS A 47 6.176 6.848 6.162 1.00 0.00 C ATOM 639 SG CYS A 47 6.987 8.478 6.227 1.00 0.00 S ATOM 0 H CYS A 47 7.904 6.562 4.367 1.00 0.00 H new ATOM 0 HA CYS A 47 7.886 5.776 6.901 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.527 6.812 5.287 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.537 6.737 7.038 1.00 0.00 H new ATOM 0 HG CYS A 47 6.083 9.411 6.270 1.00 0.00 H new ATOM 644 N HIS A 48 5.789 3.849 5.253 1.00 0.00 N ATOM 645 CA HIS A 48 5.034 2.603 5.325 1.00 0.00 C ATOM 646 C HIS A 48 5.928 1.451 5.773 1.00 0.00 C ATOM 647 O HIS A 48 7.154 1.534 5.692 1.00 0.00 O ATOM 648 CB HIS A 48 4.410 2.281 3.967 1.00 0.00 C ATOM 649 CG HIS A 48 3.124 1.521 4.064 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.845 0.411 3.294 1.00 0.00 N ATOM 651 CD2 HIS A 48 2.037 1.715 4.848 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.643 -0.043 3.599 1.00 0.00 C ATOM 653 NE2 HIS A 48 1.131 0.730 4.540 1.00 0.00 N ATOM 0 H HIS A 48 5.809 4.278 4.328 1.00 0.00 H new ATOM 0 HA HIS A 48 4.240 2.730 6.060 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.233 3.212 3.428 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.121 1.702 3.378 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.470 0.004 2.598 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.907 2.499 5.580 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.160 -0.901 3.154 1.00 0.00 H new ATOM 662 N LYS A 49 5.307 0.376 6.247 1.00 0.00 N ATOM 663 CA LYS A 49 6.045 -0.794 6.708 1.00 0.00 C ATOM 664 C LYS A 49 6.796 -1.453 5.555 1.00 0.00 C ATOM 665 O LYS A 49 8.025 -1.444 5.498 1.00 0.00 O ATOM 666 CB LYS A 49 5.092 -1.802 7.353 1.00 0.00 C ATOM 667 CG LYS A 49 5.023 -1.692 8.867 1.00 0.00 C ATOM 668 CD LYS A 49 6.258 -2.283 9.526 1.00 0.00 C ATOM 669 CE LYS A 49 6.071 -3.760 9.839 1.00 0.00 C ATOM 670 NZ LYS A 49 6.497 -4.625 8.704 1.00 0.00 N ATOM 0 H LYS A 49 4.293 0.291 6.322 1.00 0.00 H new ATOM 0 HA LYS A 49 6.772 -0.465 7.450 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.093 -1.660 6.941 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.407 -2.810 7.084 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.923 -0.645 9.152 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.134 -2.208 9.230 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.118 -2.155 8.869 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.476 -1.740 10.446 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.646 -4.018 10.728 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.023 -3.953 10.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.903 -5.508 9.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.674 -4.845 8.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.212 -4.126 8.137 1.00 0.00 H new ATOM 684 N PRO A 50 6.040 -2.038 4.614 1.00 0.00 N ATOM 685 CA PRO A 50 6.613 -2.711 3.444 1.00 0.00 C ATOM 686 C PRO A 50 7.248 -1.730 2.465 1.00 0.00 C ATOM 687 O PRO A 50 6.550 -0.968 1.796 1.00 0.00 O ATOM 688 CB PRO A 50 5.405 -3.399 2.805 1.00 0.00 C ATOM 689 CG PRO A 50 4.232 -2.592 3.243 1.00 0.00 C ATOM 690 CD PRO A 50 4.568 -2.087 4.619 1.00 0.00 C ATOM 0 HA PRO A 50 7.415 -3.396 3.719 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.489 -3.417 1.718 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.319 -4.434 3.135 1.00 0.00 H new ATOM 0 HG2 PRO A 50 4.050 -1.765 2.557 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.326 -3.198 3.260 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.134 -1.104 4.804 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.191 -2.753 5.395 1.00 0.00 H new ATOM 698 N GLN A 51 8.574 -1.755 2.385 1.00 0.00 N ATOM 699 CA GLN A 51 9.302 -0.867 1.486 1.00 0.00 C ATOM 700 C GLN A 51 8.672 -0.862 0.097 1.00 0.00 C ATOM 701 O GLN A 51 8.899 -1.771 -0.702 1.00 0.00 O ATOM 702 CB GLN A 51 10.768 -1.292 1.392 1.00 0.00 C ATOM 703 CG GLN A 51 11.661 -0.629 2.428 1.00 0.00 C ATOM 704 CD GLN A 51 12.904 -1.442 2.734 1.00 0.00 C ATOM 705 OE1 GLN A 51 12.827 -2.506 3.349 1.00 0.00 O ATOM 706 NE2 GLN A 51 14.058 -0.944 2.305 1.00 0.00 N ATOM 0 H GLN A 51 9.166 -2.380 2.932 1.00 0.00 H new ATOM 0 HA GLN A 51 9.249 0.143 1.893 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.832 -2.374 1.508 1.00 0.00 H new ATOM 0 HB3 GLN A 51 11.143 -1.055 0.396 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.956 0.357 2.070 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.095 -0.478 3.347 1.00 0.00 H new ATOM 0 HE21 GLN A 51 14.075 -0.058 1.799 1.00 0.00 H new ATOM 0 HE22 GLN A 51 14.928 -1.447 2.481 1.00 0.00 H new ATOM 715 N VAL A 52 7.878 0.166 -0.184 1.00 0.00 N ATOM 716 CA VAL A 52 7.215 0.289 -1.477 1.00 0.00 C ATOM 717 C VAL A 52 8.196 0.728 -2.558 1.00 0.00 C ATOM 718 O VAL A 52 9.056 1.578 -2.324 1.00 0.00 O ATOM 719 CB VAL A 52 6.050 1.296 -1.417 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.271 1.289 -2.723 1.00 0.00 C ATOM 721 CG2 VAL A 52 5.138 0.984 -0.240 1.00 0.00 C ATOM 0 H VAL A 52 7.678 0.926 0.466 1.00 0.00 H new ATOM 0 HA VAL A 52 6.821 -0.697 -1.726 1.00 0.00 H new ATOM 0 HB VAL A 52 6.462 2.295 -1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.452 2.006 -2.662 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.934 1.564 -3.544 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.868 0.292 -2.901 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.321 1.704 -0.212 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.732 -0.021 -0.351 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.707 1.045 0.688 1.00 0.00 H new ATOM 731 N THR A 53 8.062 0.143 -3.744 1.00 0.00 N ATOM 732 CA THR A 53 8.937 0.472 -4.862 1.00 0.00 C ATOM 733 C THR A 53 8.214 1.335 -5.890 1.00 0.00 C ATOM 734 O THR A 53 7.010 1.571 -5.780 1.00 0.00 O ATOM 735 CB THR A 53 9.466 -0.798 -5.555 1.00 0.00 C ATOM 736 OG1 THR A 53 8.371 -1.584 -6.038 1.00 0.00 O ATOM 737 CG2 THR A 53 10.308 -1.626 -4.596 1.00 0.00 C ATOM 0 H THR A 53 7.355 -0.562 -3.955 1.00 0.00 H new ATOM 0 HA THR A 53 9.779 1.029 -4.451 1.00 0.00 H new ATOM 0 HB THR A 53 10.092 -0.494 -6.394 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.715 -2.389 -6.479 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.671 -2.518 -5.107 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.156 -1.034 -4.253 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.701 -1.920 -3.740 1.00 0.00 H new ATOM 745 N ASP A 54 8.954 1.801 -6.890 1.00 0.00 N ATOM 746 CA ASP A 54 8.382 2.637 -7.939 1.00 0.00 C ATOM 747 C ASP A 54 7.401 1.840 -8.794 1.00 0.00 C ATOM 748 O ASP A 54 6.226 2.192 -8.900 1.00 0.00 O ATOM 749 CB ASP A 54 9.491 3.216 -8.820 1.00 0.00 C ATOM 750 CG ASP A 54 10.399 4.163 -8.059 1.00 0.00 C ATOM 751 OD1 ASP A 54 10.022 5.342 -7.895 1.00 0.00 O ATOM 752 OD2 ASP A 54 11.486 3.724 -7.629 1.00 0.00 O ATOM 0 H ASP A 54 9.951 1.614 -6.996 1.00 0.00 H new ATOM 0 HA ASP A 54 7.841 3.455 -7.464 1.00 0.00 H new ATOM 0 HB2 ASP A 54 10.085 2.401 -9.234 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.044 3.744 -9.662 1.00 0.00 H new ATOM 757 N LYS A 55 7.892 0.766 -9.403 1.00 0.00 N ATOM 758 CA LYS A 55 7.060 -0.082 -10.248 1.00 0.00 C ATOM 759 C LYS A 55 5.629 -0.137 -9.723 1.00 0.00 C ATOM 760 O LYS A 55 4.674 -0.152 -10.498 1.00 0.00 O ATOM 761 CB LYS A 55 7.643 -1.495 -10.320 1.00 0.00 C ATOM 762 CG LYS A 55 9.159 -1.523 -10.405 1.00 0.00 C ATOM 763 CD LYS A 55 9.674 -0.603 -11.500 1.00 0.00 C ATOM 764 CE LYS A 55 11.175 -0.389 -11.387 1.00 0.00 C ATOM 765 NZ LYS A 55 11.717 0.361 -12.554 1.00 0.00 N ATOM 0 H LYS A 55 8.863 0.462 -9.327 1.00 0.00 H new ATOM 0 HA LYS A 55 7.045 0.349 -11.249 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.326 -2.055 -9.440 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.229 -2.006 -11.189 1.00 0.00 H new ATOM 0 HG2 LYS A 55 9.584 -1.223 -9.447 1.00 0.00 H new ATOM 0 HG3 LYS A 55 9.495 -2.542 -10.597 1.00 0.00 H new ATOM 0 HD2 LYS A 55 9.438 -1.029 -12.475 1.00 0.00 H new ATOM 0 HD3 LYS A 55 9.163 0.358 -11.440 1.00 0.00 H new ATOM 0 HE2 LYS A 55 11.396 0.157 -10.470 1.00 0.00 H new ATOM 0 HE3 LYS A 55 11.675 -1.355 -11.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 12.743 0.487 -12.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 11.529 -0.172 -13.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 11.258 1.293 -12.611 1.00 0.00 H new ATOM 779 N GLU A 56 5.489 -0.166 -8.401 1.00 0.00 N ATOM 780 CA GLU A 56 4.174 -0.219 -7.773 1.00 0.00 C ATOM 781 C GLU A 56 3.444 1.112 -7.927 1.00 0.00 C ATOM 782 O GLU A 56 2.520 1.237 -8.731 1.00 0.00 O ATOM 783 CB GLU A 56 4.306 -0.572 -6.290 1.00 0.00 C ATOM 784 CG GLU A 56 4.430 -2.064 -6.029 1.00 0.00 C ATOM 785 CD GLU A 56 3.433 -2.881 -6.827 1.00 0.00 C ATOM 786 OE1 GLU A 56 2.263 -2.972 -6.397 1.00 0.00 O ATOM 787 OE2 GLU A 56 3.821 -3.430 -7.879 1.00 0.00 O ATOM 0 H GLU A 56 6.270 -0.154 -7.745 1.00 0.00 H new ATOM 0 HA GLU A 56 3.592 -0.993 -8.273 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.181 -0.066 -5.881 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.437 -0.189 -5.755 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.441 -2.389 -6.276 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.284 -2.256 -4.966 1.00 0.00 H new ATOM 794 N VAL A 57 3.865 2.105 -7.150 1.00 0.00 N ATOM 795 CA VAL A 57 3.253 3.427 -7.199 1.00 0.00 C ATOM 796 C VAL A 57 3.099 3.908 -8.637 1.00 0.00 C ATOM 797 O VAL A 57 2.284 4.784 -8.926 1.00 0.00 O ATOM 798 CB VAL A 57 4.081 4.459 -6.410 1.00 0.00 C ATOM 799 CG1 VAL A 57 4.222 4.032 -4.957 1.00 0.00 C ATOM 800 CG2 VAL A 57 5.446 4.650 -7.053 1.00 0.00 C ATOM 0 H VAL A 57 4.628 2.019 -6.479 1.00 0.00 H new ATOM 0 HA VAL A 57 2.268 3.337 -6.741 1.00 0.00 H new ATOM 0 HB VAL A 57 3.557 5.414 -6.434 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.810 4.773 -4.415 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.234 3.951 -4.504 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.723 3.065 -4.909 1.00 0.00 H new ATOM 0 HG21 VAL A 57 6.018 5.382 -6.483 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.980 3.700 -7.062 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.320 5.005 -8.076 1.00 0.00 H new ATOM 810 N ASN A 58 3.888 3.329 -9.537 1.00 0.00 N ATOM 811 CA ASN A 58 3.839 3.699 -10.947 1.00 0.00 C ATOM 812 C ASN A 58 2.568 3.170 -11.604 1.00 0.00 C ATOM 813 O ASN A 58 1.912 3.877 -12.369 1.00 0.00 O ATOM 814 CB ASN A 58 5.069 3.159 -11.680 1.00 0.00 C ATOM 815 CG ASN A 58 6.221 4.145 -11.679 1.00 0.00 C ATOM 816 OD1 ASN A 58 7.387 3.692 -11.234 1.00 0.00 O flip ATOM 817 ND2 ASN A 58 6.064 5.300 -12.075 1.00 0.00 N flip ATOM 0 H ASN A 58 4.568 2.602 -9.315 1.00 0.00 H new ATOM 0 HA ASN A 58 3.834 4.787 -11.012 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.390 2.229 -11.210 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.800 2.920 -12.709 1.00 0.00 H new ATOM 0 HD21 ASN A 58 5.150 5.605 -12.409 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.848 5.952 -12.070 1.00 0.00 H new ATOM 824 N ASP A 59 2.227 1.922 -11.301 1.00 0.00 N ATOM 825 CA ASP A 59 1.034 1.298 -11.861 1.00 0.00 C ATOM 826 C ASP A 59 -0.216 2.095 -11.501 1.00 0.00 C ATOM 827 O ASP A 59 -0.646 2.135 -10.348 1.00 0.00 O ATOM 828 CB ASP A 59 0.900 -0.140 -11.357 1.00 0.00 C ATOM 829 CG ASP A 59 -0.016 -0.976 -12.228 1.00 0.00 C ATOM 830 OD1 ASP A 59 -1.128 -0.504 -12.545 1.00 0.00 O ATOM 831 OD2 ASP A 59 0.380 -2.102 -12.595 1.00 0.00 O ATOM 0 H ASP A 59 2.760 1.323 -10.671 1.00 0.00 H new ATOM 0 HA ASP A 59 1.136 1.286 -12.946 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.886 -0.603 -11.323 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.517 -0.130 -10.337 1.00 0.00 H new ATOM 836 N PRO A 60 -0.814 2.746 -12.510 1.00 0.00 N ATOM 837 CA PRO A 60 -2.022 3.555 -12.324 1.00 0.00 C ATOM 838 C PRO A 60 -3.249 2.702 -12.019 1.00 0.00 C ATOM 839 O PRO A 60 -4.106 3.092 -11.225 1.00 0.00 O ATOM 840 CB PRO A 60 -2.186 4.263 -13.671 1.00 0.00 C ATOM 841 CG PRO A 60 -1.501 3.375 -14.652 1.00 0.00 C ATOM 842 CD PRO A 60 -0.356 2.744 -13.909 1.00 0.00 C ATOM 0 HA PRO A 60 -1.930 4.235 -11.477 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.238 4.394 -13.924 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.736 5.256 -13.654 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.184 2.616 -15.035 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.143 3.944 -15.510 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -0.155 1.733 -14.264 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.565 3.314 -14.031 1.00 0.00 H new ATOM 850 N ARG A 61 -3.326 1.536 -12.652 1.00 0.00 N ATOM 851 CA ARG A 61 -4.449 0.629 -12.448 1.00 0.00 C ATOM 852 C ARG A 61 -4.129 -0.396 -11.364 1.00 0.00 C ATOM 853 O ARG A 61 -4.604 -1.532 -11.409 1.00 0.00 O ATOM 854 CB ARG A 61 -4.798 -0.087 -13.754 1.00 0.00 C ATOM 855 CG ARG A 61 -5.041 0.858 -14.920 1.00 0.00 C ATOM 856 CD ARG A 61 -5.196 0.100 -16.229 1.00 0.00 C ATOM 857 NE ARG A 61 -4.075 -0.803 -16.474 1.00 0.00 N ATOM 858 CZ ARG A 61 -4.021 -2.049 -16.016 1.00 0.00 C ATOM 859 NH1 ARG A 61 -5.019 -2.537 -15.293 1.00 0.00 N ATOM 860 NH2 ARG A 61 -2.966 -2.809 -16.282 1.00 0.00 N ATOM 0 H ARG A 61 -2.624 1.197 -13.310 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.306 1.219 -12.125 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.988 -0.769 -14.013 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.689 -0.695 -13.598 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.938 1.447 -14.731 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.210 1.559 -15.001 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.124 -0.471 -16.209 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.276 0.810 -17.052 1.00 0.00 H new ATOM 0 HE ARG A 61 -3.290 -0.458 -17.027 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -5.831 -1.956 -15.087 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.975 -3.494 -14.943 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -2.196 -2.437 -16.838 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -2.925 -3.766 -15.930 1.00 0.00 H new ATOM 874 N LEU A 62 -3.321 0.011 -10.391 1.00 0.00 N ATOM 875 CA LEU A 62 -2.937 -0.871 -9.295 1.00 0.00 C ATOM 876 C LEU A 62 -3.664 -0.491 -8.009 1.00 0.00 C ATOM 877 O LEU A 62 -3.811 0.690 -7.693 1.00 0.00 O ATOM 878 CB LEU A 62 -1.424 -0.815 -9.075 1.00 0.00 C ATOM 879 CG LEU A 62 -0.923 -1.326 -7.724 1.00 0.00 C ATOM 880 CD1 LEU A 62 -0.678 -2.826 -7.778 1.00 0.00 C ATOM 881 CD2 LEU A 62 0.345 -0.591 -7.313 1.00 0.00 C ATOM 0 H LEU A 62 -2.919 0.947 -10.339 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.221 -1.888 -9.564 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.941 -1.394 -9.862 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.098 0.218 -9.194 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.691 -1.131 -6.976 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.322 -3.172 -6.808 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.608 -3.338 -8.027 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.071 -3.045 -8.539 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.688 -0.967 -6.349 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.119 -0.754 -8.062 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.137 0.476 -7.233 1.00 0.00 H new ATOM 893 N VAL A 63 -4.115 -1.499 -7.270 1.00 0.00 N ATOM 894 CA VAL A 63 -4.823 -1.271 -6.016 1.00 0.00 C ATOM 895 C VAL A 63 -3.889 -1.426 -4.821 1.00 0.00 C ATOM 896 O VAL A 63 -3.584 -2.542 -4.400 1.00 0.00 O ATOM 897 CB VAL A 63 -6.008 -2.241 -5.857 1.00 0.00 C ATOM 898 CG1 VAL A 63 -6.665 -2.063 -4.496 1.00 0.00 C ATOM 899 CG2 VAL A 63 -7.018 -2.037 -6.976 1.00 0.00 C ATOM 0 H VAL A 63 -4.003 -2.482 -7.518 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.201 -0.249 -6.047 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.630 -3.261 -5.921 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.500 -2.757 -4.402 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -5.936 -2.264 -3.711 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.030 -1.040 -4.399 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.849 -2.731 -6.847 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.392 -1.014 -6.946 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -6.538 -2.220 -7.937 1.00 0.00 H new ATOM 909 N TRP A 64 -3.440 -0.300 -4.279 1.00 0.00 N ATOM 910 CA TRP A 64 -2.540 -0.311 -3.131 1.00 0.00 C ATOM 911 C TRP A 64 -3.325 -0.342 -1.824 1.00 0.00 C ATOM 912 O TRP A 64 -4.453 0.148 -1.755 1.00 0.00 O ATOM 913 CB TRP A 64 -1.626 0.915 -3.162 1.00 0.00 C ATOM 914 CG TRP A 64 -0.446 0.800 -2.244 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.692 0.077 -2.460 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.291 1.425 -0.966 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.546 0.216 -1.392 1.00 0.00 N ATOM 918 CE2 TRP A 64 0.966 1.038 -0.463 1.00 0.00 C ATOM 919 CE3 TRP A 64 -1.091 2.276 -0.198 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.439 1.473 0.773 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.620 2.706 1.028 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.635 2.305 1.504 1.00 0.00 C ATOM 0 H TRP A 64 -3.684 0.632 -4.615 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.930 -1.212 -3.188 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.271 1.069 -4.181 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.205 1.798 -2.889 1.00 0.00 H new ATOM 0 HD1 TRP A 64 0.892 -0.516 -3.340 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.463 -0.222 -1.305 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.060 2.592 -0.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.406 1.165 1.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.230 3.363 1.630 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.975 2.659 2.466 1.00 0.00 H new ATOM 933 N TYR A 65 -2.723 -0.920 -0.791 1.00 0.00 N ATOM 934 CA TYR A 65 -3.368 -1.017 0.513 1.00 0.00 C ATOM 935 C TYR A 65 -2.357 -0.810 1.637 1.00 0.00 C ATOM 936 O TYR A 65 -1.188 -1.176 1.513 1.00 0.00 O ATOM 937 CB TYR A 65 -4.049 -2.378 0.669 1.00 0.00 C ATOM 938 CG TYR A 65 -5.352 -2.493 -0.088 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.360 -1.550 0.076 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.576 -3.544 -0.969 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.552 -1.652 -0.613 1.00 0.00 C ATOM 942 CE2 TYR A 65 -6.766 -3.653 -1.663 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.751 -2.705 -1.482 1.00 0.00 C ATOM 944 OH TYR A 65 -8.937 -2.809 -2.171 1.00 0.00 O ATOM 0 H TYR A 65 -1.789 -1.329 -0.831 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.121 -0.232 0.577 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.369 -3.157 0.325 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.236 -2.562 1.727 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.208 -0.723 0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.807 -4.288 -1.114 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.325 -0.911 -0.472 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -6.924 -4.476 -2.344 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.915 -3.606 -2.741 1.00 0.00 H new ATOM 954 N CYS A 66 -2.817 -0.220 2.735 1.00 0.00 N ATOM 955 CA CYS A 66 -1.956 0.038 3.883 1.00 0.00 C ATOM 956 C CYS A 66 -2.143 -1.033 4.955 1.00 0.00 C ATOM 957 O CYS A 66 -3.258 -1.492 5.200 1.00 0.00 O ATOM 958 CB CYS A 66 -2.252 1.419 4.470 1.00 0.00 C ATOM 959 SG CYS A 66 -3.915 1.578 5.195 1.00 0.00 S ATOM 0 H CYS A 66 -3.782 0.089 2.854 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.921 0.010 3.542 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.510 1.643 5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.136 2.168 3.686 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.664 0.599 4.783 1.00 0.00 H new ATOM 964 N ALA A 67 -1.043 -1.426 5.589 1.00 0.00 N ATOM 965 CA ALA A 67 -1.086 -2.441 6.635 1.00 0.00 C ATOM 966 C ALA A 67 -2.412 -2.399 7.386 1.00 0.00 C ATOM 967 O ALA A 67 -3.091 -3.417 7.523 1.00 0.00 O ATOM 968 CB ALA A 67 0.075 -2.253 7.600 1.00 0.00 C ATOM 0 H ALA A 67 -0.112 -1.057 5.397 1.00 0.00 H new ATOM 0 HA ALA A 67 -0.997 -3.419 6.162 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.031 -3.017 8.376 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.017 -2.340 7.058 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.011 -1.266 8.059 1.00 0.00 H new ATOM 974 N ARG A 68 -2.776 -1.216 7.871 1.00 0.00 N ATOM 975 CA ARG A 68 -4.020 -1.043 8.610 1.00 0.00 C ATOM 976 C ARG A 68 -5.123 -1.924 8.031 1.00 0.00 C ATOM 977 O ARG A 68 -5.776 -2.677 8.754 1.00 0.00 O ATOM 978 CB ARG A 68 -4.456 0.423 8.581 1.00 0.00 C ATOM 979 CG ARG A 68 -3.953 1.231 9.767 1.00 0.00 C ATOM 980 CD ARG A 68 -4.913 1.150 10.943 1.00 0.00 C ATOM 981 NE ARG A 68 -5.978 2.146 10.851 1.00 0.00 N ATOM 982 CZ ARG A 68 -6.879 2.348 11.805 1.00 0.00 C ATOM 983 NH1 ARG A 68 -6.845 1.628 12.918 1.00 0.00 N ATOM 984 NH2 ARG A 68 -7.817 3.273 11.647 1.00 0.00 N ATOM 0 H ARG A 68 -2.226 -0.363 7.765 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.844 -1.342 9.643 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.096 0.882 7.660 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.545 0.469 8.556 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -2.973 0.863 10.070 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.825 2.272 9.471 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.352 0.153 10.985 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -4.361 1.294 11.872 1.00 0.00 H new ATOM 0 HE ARG A 68 -6.032 2.717 10.008 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -6.125 0.916 13.043 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -7.539 1.786 13.649 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -7.846 3.829 10.792 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -8.509 3.428 12.380 1.00 0.00 H new ATOM 998 N CYS A 69 -5.327 -1.824 6.721 1.00 0.00 N ATOM 999 CA CYS A 69 -6.351 -2.610 6.044 1.00 0.00 C ATOM 1000 C CYS A 69 -5.809 -3.978 5.641 1.00 0.00 C ATOM 1001 O CYS A 69 -6.426 -5.008 5.914 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.859 -1.866 4.807 1.00 0.00 C ATOM 1003 SG CYS A 69 -5.549 -1.391 3.634 1.00 0.00 S ATOM 0 H CYS A 69 -4.796 -1.206 6.108 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.179 -2.757 6.738 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -7.584 -2.495 4.290 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.387 -0.968 5.128 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.406 -1.354 4.252 1.00 0.00 H new ATOM 1008 N THR A 70 -4.650 -3.981 4.990 1.00 0.00 N ATOM 1009 CA THR A 70 -4.025 -5.221 4.548 1.00 0.00 C ATOM 1010 C THR A 70 -4.178 -6.318 5.596 1.00 0.00 C ATOM 1011 O THR A 70 -4.565 -7.442 5.279 1.00 0.00 O ATOM 1012 CB THR A 70 -2.528 -5.020 4.248 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.352 -3.915 3.354 1.00 0.00 O ATOM 1014 CG2 THR A 70 -1.925 -6.275 3.636 1.00 0.00 C ATOM 0 H THR A 70 -4.125 -3.138 4.757 1.00 0.00 H new ATOM 0 HA THR A 70 -4.534 -5.522 3.633 1.00 0.00 H new ATOM 0 HB THR A 70 -2.016 -4.812 5.188 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.397 -3.792 3.169 1.00 0.00 H new ATOM 0 HG21 THR A 70 -0.867 -6.109 3.433 1.00 0.00 H new ATOM 0 HG22 THR A 70 -2.035 -7.107 4.331 1.00 0.00 H new ATOM 0 HG23 THR A 70 -2.441 -6.510 2.705 1.00 0.00 H new