USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 453 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 45 THR OG1 : rot 81:sc= 0.364 USER MOD Set 1.2: A 62 GLN : amide:sc= -2.69! C(o=-3.3!,f=-5.8!) USER MOD Set 1.3: A 64 TYR OH : rot 23:sc= -1.02 USER MOD Set 2.1: A 44 CYS SG : rot -148:sc= -0.977 USER MOD Set 2.2: A 47 CYS SG : rot 180:sc= -0.852 USER MOD Set 2.3: A 65 CYS SG : rot -123:sc= 0.27 USER MOD Set 2.4: A 68 HIS : no HD1:sc= -3.19 X(o=-4.7,f=-5!) USER MOD Set 3.1: A 42 TYR OH : rot 21:sc= 0.243 USER MOD Set 3.2: A 56 HIS : no HD1:sc= -0.906! C(o=-0.66!,f=-11!) USER MOD Set 4.1: A 18 CYS SG : rot -140:sc= -0.686 USER MOD Set 4.2: A 21 CYS SG : rot 118:sc= -0.286 USER MOD Set 4.3: A 23 THR OG1 : rot 180:sc=-0.00192 USER MOD Set 4.4: A 38 HIS : no HE2:sc= -2.33 K(o=-4.7,f=-10!) USER MOD Set 4.5: A 41 CYS SG : rot 177:sc= -1.39 USER MOD Single : A 17 MET CE :methyl -167:sc= -0.107 (180deg=-0.318) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -3.78! C(o=-3.8!,f=-4.9!) USER MOD Single : A 49 THR OG1 : rot 180:sc=-0.00671 USER MOD Single : A 50 ASN : amide:sc= -1.1 K(o=-1.1,f=-3.2!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.956 K(o=-0.96,f=-5.3!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.401 -7.484 -2.877 1.00 0.00 N ATOM 186 CA PRO A 16 -14.202 -7.969 -2.188 1.00 0.00 C ATOM 187 C PRO A 16 -13.945 -7.228 -0.880 1.00 0.00 C ATOM 188 O PRO A 16 -13.596 -6.048 -0.883 1.00 0.00 O ATOM 189 CB PRO A 16 -13.079 -7.689 -3.190 1.00 0.00 C ATOM 190 CG PRO A 16 -13.586 -6.562 -4.021 1.00 0.00 C ATOM 191 CD PRO A 16 -15.075 -6.750 -4.111 1.00 0.00 C ATOM 0 HA PRO A 16 -14.290 -9.019 -1.908 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.153 -7.421 -2.682 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.865 -8.566 -3.801 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.341 -5.602 -3.567 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.131 -6.572 -5.011 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -15.598 -5.795 -4.161 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.356 -7.314 -5.000 1.00 0.00 H new ATOM 199 N MET A 17 -14.120 -7.928 0.236 1.00 0.00 N ATOM 200 CA MET A 17 -13.905 -7.336 1.551 1.00 0.00 C ATOM 201 C MET A 17 -12.501 -6.750 1.661 1.00 0.00 C ATOM 202 O MET A 17 -11.507 -7.461 1.507 1.00 0.00 O ATOM 203 CB MET A 17 -14.121 -8.382 2.647 1.00 0.00 C ATOM 204 CG MET A 17 -15.586 -8.648 2.952 1.00 0.00 C ATOM 205 SD MET A 17 -15.827 -9.466 4.541 1.00 0.00 S ATOM 206 CE MET A 17 -17.236 -8.561 5.178 1.00 0.00 C ATOM 0 H MET A 17 -14.410 -8.906 0.256 1.00 0.00 H new ATOM 0 HA MET A 17 -14.627 -6.530 1.681 1.00 0.00 H new ATOM 0 HB2 MET A 17 -13.646 -9.316 2.346 1.00 0.00 H new ATOM 0 HB3 MET A 17 -13.623 -8.050 3.558 1.00 0.00 H new ATOM 0 HG2 MET A 17 -16.131 -7.704 2.947 1.00 0.00 H new ATOM 0 HG3 MET A 17 -16.011 -9.266 2.161 1.00 0.00 H new ATOM 0 HE1 MET A 17 -17.364 -8.785 6.237 1.00 0.00 H new ATOM 0 HE2 MET A 17 -17.069 -7.491 5.051 1.00 0.00 H new ATOM 0 HE3 MET A 17 -18.134 -8.855 4.634 1.00 0.00 H new ATOM 216 N CYS A 18 -12.426 -5.450 1.928 1.00 0.00 N ATOM 217 CA CYS A 18 -11.144 -4.769 2.057 1.00 0.00 C ATOM 218 C CYS A 18 -10.253 -5.474 3.076 1.00 0.00 C ATOM 219 O CYS A 18 -10.696 -5.813 4.173 1.00 0.00 O ATOM 220 CB CYS A 18 -11.357 -3.312 2.472 1.00 0.00 C ATOM 221 SG CYS A 18 -9.814 -2.395 2.786 1.00 0.00 S ATOM 0 H CYS A 18 -13.239 -4.848 2.059 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.648 -4.795 1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.918 -2.801 1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.971 -3.288 3.372 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.972 -1.619 3.817 1.00 0.00 H new ATOM 226 N ASP A 19 -8.997 -5.692 2.704 1.00 0.00 N ATOM 227 CA ASP A 19 -8.043 -6.356 3.585 1.00 0.00 C ATOM 228 C ASP A 19 -7.733 -5.489 4.802 1.00 0.00 C ATOM 229 O ASP A 19 -7.573 -5.995 5.913 1.00 0.00 O ATOM 230 CB ASP A 19 -6.752 -6.673 2.827 1.00 0.00 C ATOM 231 CG ASP A 19 -5.921 -7.736 3.519 1.00 0.00 C ATOM 232 OD1 ASP A 19 -5.746 -7.643 4.753 1.00 0.00 O ATOM 233 OD2 ASP A 19 -5.447 -8.661 2.828 1.00 0.00 O ATOM 0 H ASP A 19 -8.615 -5.419 1.798 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.491 -7.288 3.930 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.998 -7.007 1.819 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.161 -5.763 2.725 1.00 0.00 H new ATOM 238 N LYS A 20 -7.648 -4.181 4.584 1.00 0.00 N ATOM 239 CA LYS A 20 -7.358 -3.243 5.662 1.00 0.00 C ATOM 240 C LYS A 20 -8.406 -3.341 6.766 1.00 0.00 C ATOM 241 O LYS A 20 -8.092 -3.692 7.904 1.00 0.00 O ATOM 242 CB LYS A 20 -7.305 -1.813 5.120 1.00 0.00 C ATOM 243 CG LYS A 20 -7.014 -0.770 6.185 1.00 0.00 C ATOM 244 CD LYS A 20 -5.525 -0.486 6.296 1.00 0.00 C ATOM 245 CE LYS A 20 -5.262 0.890 6.887 1.00 0.00 C ATOM 246 NZ LYS A 20 -5.681 0.970 8.314 1.00 0.00 N ATOM 0 H LYS A 20 -7.776 -3.746 3.670 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.387 -3.502 6.084 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.539 -1.754 4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.257 -1.578 4.644 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.544 0.152 5.947 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.392 -1.116 7.147 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.054 -1.247 6.919 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.066 -0.553 5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.200 1.123 6.807 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.798 1.642 6.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.485 1.923 8.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.699 0.773 8.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.151 0.270 8.871 1.00 0.00 H new ATOM 260 N CYS A 21 -9.651 -3.031 6.422 1.00 0.00 N ATOM 261 CA CYS A 21 -10.746 -3.085 7.383 1.00 0.00 C ATOM 262 C CYS A 21 -11.466 -4.429 7.313 1.00 0.00 C ATOM 263 O CYS A 21 -11.383 -5.238 8.236 1.00 0.00 O ATOM 264 CB CYS A 21 -11.737 -1.949 7.123 1.00 0.00 C ATOM 265 SG CYS A 21 -11.920 -1.510 5.365 1.00 0.00 S ATOM 0 H CYS A 21 -9.927 -2.740 5.484 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.325 -2.970 8.382 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.712 -2.234 7.519 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.414 -1.066 7.675 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.147 -1.722 4.990 1.00 0.00 H new ATOM 270 N GLY A 22 -12.171 -4.660 6.210 1.00 0.00 N ATOM 271 CA GLY A 22 -12.895 -5.906 6.039 1.00 0.00 C ATOM 272 C GLY A 22 -14.359 -5.686 5.713 1.00 0.00 C ATOM 273 O GLY A 22 -15.240 -6.262 6.353 1.00 0.00 O ATOM 0 H GLY A 22 -12.254 -4.006 5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.431 -6.485 5.241 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.814 -6.498 6.951 1.00 0.00 H new ATOM 277 N THR A 23 -14.622 -4.849 4.714 1.00 0.00 N ATOM 278 CA THR A 23 -15.989 -4.552 4.306 1.00 0.00 C ATOM 279 C THR A 23 -16.126 -4.568 2.787 1.00 0.00 C ATOM 280 O THR A 23 -15.250 -4.085 2.071 1.00 0.00 O ATOM 281 CB THR A 23 -16.449 -3.181 4.836 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.443 -2.194 4.580 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.734 -3.246 6.329 1.00 0.00 C ATOM 0 H THR A 23 -13.906 -4.365 4.173 1.00 0.00 H new ATOM 0 HA THR A 23 -16.622 -5.330 4.734 1.00 0.00 H new ATOM 0 HB THR A 23 -17.368 -2.906 4.318 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.744 -1.325 4.919 1.00 0.00 H new ATOM 0 HG21 THR A 23 -17.057 -2.266 6.681 1.00 0.00 H new ATOM 0 HG22 THR A 23 -17.520 -3.977 6.518 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.829 -3.542 6.860 1.00 0.00 H new ATOM 291 N GLY A 24 -17.230 -5.127 2.303 1.00 0.00 N ATOM 292 CA GLY A 24 -17.461 -5.195 0.872 1.00 0.00 C ATOM 293 C GLY A 24 -17.119 -3.898 0.167 1.00 0.00 C ATOM 294 O GLY A 24 -17.775 -2.877 0.378 1.00 0.00 O ATOM 0 H GLY A 24 -17.969 -5.534 2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.864 -6.003 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.507 -5.440 0.687 1.00 0.00 H new ATOM 298 N ILE A 25 -16.088 -3.935 -0.671 1.00 0.00 N ATOM 299 CA ILE A 25 -15.661 -2.752 -1.408 1.00 0.00 C ATOM 300 C ILE A 25 -16.619 -2.442 -2.553 1.00 0.00 C ATOM 301 O ILE A 25 -16.577 -3.083 -3.603 1.00 0.00 O ATOM 302 CB ILE A 25 -14.240 -2.926 -1.975 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.228 -3.077 -0.837 1.00 0.00 C ATOM 304 CG2 ILE A 25 -13.875 -1.744 -2.862 1.00 0.00 C ATOM 305 CD1 ILE A 25 -11.881 -3.595 -1.291 1.00 0.00 C ATOM 0 H ILE A 25 -15.533 -4.771 -0.856 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.663 -1.922 -0.702 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.215 -3.832 -2.581 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.092 -2.110 -0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.635 -3.755 -0.087 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.868 -1.882 -3.255 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.582 -1.678 -3.689 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.914 -0.825 -2.277 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.214 -3.677 -0.432 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.004 -4.576 -1.750 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.452 -2.906 -2.019 1.00 0.00 H new ATOM 317 N VAL A 26 -17.481 -1.452 -2.345 1.00 0.00 N ATOM 318 CA VAL A 26 -18.448 -1.054 -3.361 1.00 0.00 C ATOM 319 C VAL A 26 -17.971 0.178 -4.120 1.00 0.00 C ATOM 320 O VAL A 26 -17.795 1.249 -3.540 1.00 0.00 O ATOM 321 CB VAL A 26 -19.826 -0.759 -2.739 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.694 0.235 -1.594 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.788 -0.240 -3.797 1.00 0.00 C ATOM 0 H VAL A 26 -17.529 -0.911 -1.482 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.542 -1.890 -4.054 1.00 0.00 H new ATOM 0 HB VAL A 26 -20.230 -1.688 -2.337 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.678 0.431 -1.167 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -19.041 -0.179 -0.826 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -19.269 1.166 -1.968 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.756 -0.037 -3.340 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.391 0.678 -4.230 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -20.906 -0.989 -4.580 1.00 0.00 H new ATOM 333 N GLY A 27 -17.763 0.019 -5.424 1.00 0.00 N ATOM 334 CA GLY A 27 -17.309 1.128 -6.243 1.00 0.00 C ATOM 335 C GLY A 27 -15.836 1.027 -6.589 1.00 0.00 C ATOM 336 O GLY A 27 -15.289 -0.070 -6.693 1.00 0.00 O ATOM 0 H GLY A 27 -17.901 -0.857 -5.927 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.894 1.160 -7.162 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.492 2.064 -5.716 1.00 0.00 H new ATOM 340 N VAL A 28 -15.192 2.176 -6.768 1.00 0.00 N ATOM 341 CA VAL A 28 -13.774 2.214 -7.105 1.00 0.00 C ATOM 342 C VAL A 28 -12.925 1.645 -5.973 1.00 0.00 C ATOM 343 O VAL A 28 -13.279 1.761 -4.799 1.00 0.00 O ATOM 344 CB VAL A 28 -13.307 3.649 -7.410 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.663 4.582 -6.263 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.811 3.675 -7.685 1.00 0.00 C ATOM 0 H VAL A 28 -15.630 3.093 -6.685 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.645 1.601 -7.997 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.824 3.998 -8.304 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.325 5.592 -6.497 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.743 4.585 -6.119 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.176 4.239 -5.350 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.498 4.697 -7.899 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.274 3.306 -6.811 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.588 3.040 -8.543 1.00 0.00 H new ATOM 356 N PHE A 29 -11.804 1.030 -6.333 1.00 0.00 N ATOM 357 CA PHE A 29 -10.904 0.443 -5.347 1.00 0.00 C ATOM 358 C PHE A 29 -9.574 0.054 -5.988 1.00 0.00 C ATOM 359 O PHE A 29 -9.412 0.134 -7.206 1.00 0.00 O ATOM 360 CB PHE A 29 -11.550 -0.785 -4.703 1.00 0.00 C ATOM 361 CG PHE A 29 -11.794 -1.910 -5.668 1.00 0.00 C ATOM 362 CD1 PHE A 29 -10.752 -2.723 -6.082 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.066 -2.153 -6.161 1.00 0.00 C ATOM 364 CE1 PHE A 29 -10.973 -3.760 -6.969 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.293 -3.188 -7.049 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.245 -3.992 -7.454 1.00 0.00 C ATOM 0 H PHE A 29 -11.497 0.925 -7.300 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.712 1.190 -4.577 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -10.909 -1.141 -3.896 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.498 -0.492 -4.252 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -9.755 -2.545 -5.707 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -13.889 -1.527 -5.848 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.152 -4.388 -7.282 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.289 -3.368 -7.426 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.420 -4.800 -8.149 1.00 0.00 H new ATOM 376 N VAL A 30 -8.625 -0.366 -5.158 1.00 0.00 N ATOM 377 CA VAL A 30 -7.309 -0.768 -5.642 1.00 0.00 C ATOM 378 C VAL A 30 -7.165 -2.286 -5.646 1.00 0.00 C ATOM 379 O VAL A 30 -6.993 -2.907 -4.598 1.00 0.00 O ATOM 380 CB VAL A 30 -6.185 -0.159 -4.784 1.00 0.00 C ATOM 381 CG1 VAL A 30 -4.831 -0.383 -5.439 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.436 1.324 -4.552 1.00 0.00 C ATOM 0 H VAL A 30 -8.742 -0.437 -4.147 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.220 -0.395 -6.662 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.180 -0.659 -3.816 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.049 0.054 -4.818 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.652 -1.453 -5.548 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.820 0.088 -6.422 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.632 1.738 -3.944 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.470 1.842 -5.511 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.387 1.456 -4.035 1.00 0.00 H new ATOM 392 N LYS A 31 -7.237 -2.878 -6.834 1.00 0.00 N ATOM 393 CA LYS A 31 -7.112 -4.324 -6.977 1.00 0.00 C ATOM 394 C LYS A 31 -5.656 -4.759 -6.854 1.00 0.00 C ATOM 395 O LYS A 31 -4.839 -4.487 -7.734 1.00 0.00 O ATOM 396 CB LYS A 31 -7.678 -4.774 -8.325 1.00 0.00 C ATOM 397 CG LYS A 31 -7.975 -6.262 -8.394 1.00 0.00 C ATOM 398 CD LYS A 31 -6.758 -7.053 -8.841 1.00 0.00 C ATOM 399 CE LYS A 31 -6.928 -8.540 -8.567 1.00 0.00 C ATOM 400 NZ LYS A 31 -7.563 -9.246 -9.714 1.00 0.00 N ATOM 0 H LYS A 31 -7.381 -2.379 -7.712 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.682 -4.794 -6.175 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.594 -4.219 -8.528 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.969 -4.517 -9.112 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.300 -6.615 -7.415 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.799 -6.438 -9.086 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.591 -6.895 -9.907 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.873 -6.685 -8.322 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.955 -8.985 -8.361 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.537 -8.677 -7.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.661 -10.256 -9.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.503 -8.839 -9.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.969 -9.137 -10.561 1.00 0.00 H new ATOM 414 N LEU A 32 -5.337 -5.439 -5.757 1.00 0.00 N ATOM 415 CA LEU A 32 -3.978 -5.914 -5.520 1.00 0.00 C ATOM 416 C LEU A 32 -3.724 -7.225 -6.257 1.00 0.00 C ATOM 417 O LEU A 32 -4.660 -7.902 -6.681 1.00 0.00 O ATOM 418 CB LEU A 32 -3.737 -6.103 -4.021 1.00 0.00 C ATOM 419 CG LEU A 32 -3.716 -4.827 -3.179 1.00 0.00 C ATOM 420 CD1 LEU A 32 -3.728 -5.166 -1.696 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.500 -3.980 -3.525 1.00 0.00 C ATOM 0 H LEU A 32 -6.001 -5.673 -5.019 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.285 -5.164 -5.901 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.513 -6.761 -3.629 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.785 -6.618 -3.888 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.612 -4.250 -3.406 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.713 -4.246 -1.112 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.630 -5.731 -1.459 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.850 -5.765 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.501 -3.076 -2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.592 -4.549 -3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.535 -3.707 -4.580 1.00 0.00 H new ATOM 433 N ARG A 33 -2.451 -7.578 -6.403 1.00 0.00 N ATOM 434 CA ARG A 33 -2.073 -8.809 -7.087 1.00 0.00 C ATOM 435 C ARG A 33 -3.122 -9.896 -6.870 1.00 0.00 C ATOM 436 O ARG A 33 -3.894 -10.217 -7.774 1.00 0.00 O ATOM 437 CB ARG A 33 -0.709 -9.295 -6.592 1.00 0.00 C ATOM 438 CG ARG A 33 0.463 -8.548 -7.207 1.00 0.00 C ATOM 439 CD ARG A 33 0.934 -7.415 -6.309 1.00 0.00 C ATOM 440 NE ARG A 33 1.475 -6.297 -7.077 1.00 0.00 N ATOM 441 CZ ARG A 33 0.760 -5.582 -7.938 1.00 0.00 C ATOM 442 NH1 ARG A 33 -0.519 -5.867 -8.139 1.00 0.00 N ATOM 443 NH2 ARG A 33 1.324 -4.579 -8.600 1.00 0.00 N ATOM 0 H ARG A 33 -1.664 -7.029 -6.057 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.010 -8.597 -8.154 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.667 -9.191 -5.508 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.609 -10.357 -6.814 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.286 -9.241 -7.382 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.171 -8.147 -8.178 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.101 -7.066 -5.699 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.696 -7.788 -5.625 1.00 0.00 H new ATOM 0 HE ARG A 33 2.456 -6.052 -6.945 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.956 -6.637 -7.632 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.066 -5.317 -8.801 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.308 -4.357 -8.448 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.774 -4.031 -9.261 1.00 0.00 H new ATOM 457 N ASP A 34 -3.143 -10.458 -5.667 1.00 0.00 N ATOM 458 CA ASP A 34 -4.097 -11.509 -5.331 1.00 0.00 C ATOM 459 C ASP A 34 -5.015 -11.065 -4.196 1.00 0.00 C ATOM 460 O ASP A 34 -5.746 -11.874 -3.624 1.00 0.00 O ATOM 461 CB ASP A 34 -3.360 -12.789 -4.936 1.00 0.00 C ATOM 462 CG ASP A 34 -2.414 -13.270 -6.019 1.00 0.00 C ATOM 463 OD1 ASP A 34 -2.734 -13.081 -7.212 1.00 0.00 O ATOM 464 OD2 ASP A 34 -1.356 -13.836 -5.675 1.00 0.00 O ATOM 0 H ASP A 34 -2.511 -10.204 -4.908 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.707 -11.708 -6.212 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.798 -12.613 -4.019 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.087 -13.571 -4.719 1.00 0.00 H new ATOM 469 N ARG A 35 -4.972 -9.776 -3.875 1.00 0.00 N ATOM 470 CA ARG A 35 -5.798 -9.226 -2.807 1.00 0.00 C ATOM 471 C ARG A 35 -6.567 -8.000 -3.291 1.00 0.00 C ATOM 472 O ARG A 35 -6.369 -7.534 -4.414 1.00 0.00 O ATOM 473 CB ARG A 35 -4.931 -8.855 -1.603 1.00 0.00 C ATOM 474 CG ARG A 35 -4.290 -10.053 -0.921 1.00 0.00 C ATOM 475 CD ARG A 35 -5.306 -10.843 -0.111 1.00 0.00 C ATOM 476 NE ARG A 35 -4.888 -12.228 0.089 1.00 0.00 N ATOM 477 CZ ARG A 35 -4.073 -12.616 1.063 1.00 0.00 C ATOM 478 NH1 ARG A 35 -3.591 -11.728 1.922 1.00 0.00 N ATOM 479 NH2 ARG A 35 -3.739 -13.895 1.181 1.00 0.00 N ATOM 0 H ARG A 35 -4.374 -9.093 -4.340 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.516 -9.989 -2.507 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.147 -8.170 -1.928 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.542 -8.319 -0.877 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.838 -10.701 -1.672 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.486 -9.714 -0.267 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.449 -10.364 0.858 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.269 -10.825 -0.621 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.241 -12.936 -0.555 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.846 -10.744 1.836 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.965 -12.029 2.669 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.108 -14.581 0.523 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.113 -14.192 1.930 1.00 0.00 H new ATOM 493 N HIS A 36 -7.445 -7.484 -2.438 1.00 0.00 N ATOM 494 CA HIS A 36 -8.244 -6.312 -2.778 1.00 0.00 C ATOM 495 C HIS A 36 -8.376 -5.377 -1.579 1.00 0.00 C ATOM 496 O HIS A 36 -8.565 -5.826 -0.449 1.00 0.00 O ATOM 497 CB HIS A 36 -9.630 -6.737 -3.263 1.00 0.00 C ATOM 498 CG HIS A 36 -9.597 -7.615 -4.476 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.346 -8.969 -4.419 1.00 0.00 N ATOM 500 CD2 HIS A 36 -9.787 -7.324 -5.785 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.382 -9.474 -5.639 1.00 0.00 C ATOM 502 NE2 HIS A 36 -9.648 -8.496 -6.487 1.00 0.00 N ATOM 0 H HIS A 36 -7.622 -7.859 -1.506 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.735 -5.776 -3.579 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.142 -7.263 -2.458 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.217 -5.846 -3.485 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.007 -6.351 -6.200 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.221 -10.510 -5.899 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -9.736 -8.595 -7.498 1.00 0.00 H new ATOM 511 N ARG A 37 -8.274 -4.077 -1.835 1.00 0.00 N ATOM 512 CA ARG A 37 -8.380 -3.080 -0.777 1.00 0.00 C ATOM 513 C ARG A 37 -9.048 -1.809 -1.292 1.00 0.00 C ATOM 514 O ARG A 37 -9.089 -1.562 -2.498 1.00 0.00 O ATOM 515 CB ARG A 37 -6.995 -2.750 -0.217 1.00 0.00 C ATOM 516 CG ARG A 37 -6.589 -3.623 0.959 1.00 0.00 C ATOM 517 CD ARG A 37 -5.515 -2.955 1.804 1.00 0.00 C ATOM 518 NE ARG A 37 -4.691 -3.931 2.512 1.00 0.00 N ATOM 519 CZ ARG A 37 -4.025 -3.658 3.629 1.00 0.00 C ATOM 520 NH1 ARG A 37 -4.087 -2.446 4.162 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.296 -4.599 4.215 1.00 0.00 N ATOM 0 H ARG A 37 -8.118 -3.690 -2.766 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.997 -3.497 0.019 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.256 -2.858 -1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.978 -1.705 0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.462 -3.832 1.577 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.221 -4.581 0.592 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.881 -2.341 1.165 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.985 -2.286 2.525 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.623 -4.874 2.128 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.647 -1.720 3.715 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.575 -2.239 5.019 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.246 -5.533 3.808 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.785 -4.388 5.072 1.00 0.00 H new ATOM 535 N HIS A 38 -9.571 -1.006 -0.371 1.00 0.00 N ATOM 536 CA HIS A 38 -10.237 0.241 -0.733 1.00 0.00 C ATOM 537 C HIS A 38 -9.255 1.215 -1.377 1.00 0.00 C ATOM 538 O HIS A 38 -8.039 1.091 -1.237 1.00 0.00 O ATOM 539 CB HIS A 38 -10.873 0.880 0.502 1.00 0.00 C ATOM 540 CG HIS A 38 -12.211 0.307 0.852 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.411 -0.539 1.922 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.422 0.464 0.267 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.687 -0.879 1.979 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.322 -0.284 0.986 1.00 0.00 N ATOM 0 H HIS A 38 -9.547 -1.196 0.631 1.00 0.00 H new ATOM 0 HA HIS A 38 -11.019 0.010 -1.457 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.201 0.757 1.351 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -10.979 1.951 0.332 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.687 -0.853 2.569 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.640 1.066 -0.603 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.134 -1.533 2.713 1.00 0.00 H new ATOM 552 N PRO A 39 -9.795 2.207 -2.100 1.00 0.00 N ATOM 553 CA PRO A 39 -8.984 3.222 -2.780 1.00 0.00 C ATOM 554 C PRO A 39 -8.304 4.173 -1.801 1.00 0.00 C ATOM 555 O PRO A 39 -7.450 4.970 -2.188 1.00 0.00 O ATOM 556 CB PRO A 39 -10.004 3.976 -3.636 1.00 0.00 C ATOM 557 CG PRO A 39 -11.304 3.782 -2.935 1.00 0.00 C ATOM 558 CD PRO A 39 -11.237 2.416 -2.309 1.00 0.00 C ATOM 0 HA PRO A 39 -8.171 2.776 -3.354 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.750 5.033 -3.715 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -10.039 3.580 -4.651 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.458 4.551 -2.178 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -12.138 3.851 -3.633 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.789 2.377 -1.370 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.663 1.654 -2.961 1.00 0.00 H new ATOM 566 N GLU A 40 -8.689 4.082 -0.531 1.00 0.00 N ATOM 567 CA GLU A 40 -8.115 4.936 0.502 1.00 0.00 C ATOM 568 C GLU A 40 -7.369 4.105 1.542 1.00 0.00 C ATOM 569 O GLU A 40 -6.432 4.585 2.182 1.00 0.00 O ATOM 570 CB GLU A 40 -9.212 5.758 1.182 1.00 0.00 C ATOM 571 CG GLU A 40 -10.119 4.936 2.083 1.00 0.00 C ATOM 572 CD GLU A 40 -10.820 5.779 3.130 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.769 6.506 2.768 1.00 0.00 O ATOM 574 OE2 GLU A 40 -10.420 5.712 4.311 1.00 0.00 O ATOM 0 H GLU A 40 -9.394 3.427 -0.194 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.406 5.613 0.026 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.749 6.549 1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.818 6.244 0.417 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.865 4.426 1.473 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.530 4.164 2.578 1.00 0.00 H new ATOM 581 N CYS A 41 -7.790 2.855 1.706 1.00 0.00 N ATOM 582 CA CYS A 41 -7.164 1.956 2.667 1.00 0.00 C ATOM 583 C CYS A 41 -5.881 1.359 2.098 1.00 0.00 C ATOM 584 O CYS A 41 -5.129 0.688 2.805 1.00 0.00 O ATOM 585 CB CYS A 41 -8.132 0.837 3.056 1.00 0.00 C ATOM 586 SG CYS A 41 -9.692 1.424 3.792 1.00 0.00 S ATOM 0 H CYS A 41 -8.563 2.442 1.185 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.911 2.534 3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.361 0.245 2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.636 0.172 3.764 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.468 0.409 4.030 1.00 0.00 H new ATOM 591 N TYR A 42 -5.637 1.607 0.816 1.00 0.00 N ATOM 592 CA TYR A 42 -4.447 1.093 0.150 1.00 0.00 C ATOM 593 C TYR A 42 -3.194 1.812 0.642 1.00 0.00 C ATOM 594 O TYR A 42 -2.086 1.539 0.180 1.00 0.00 O ATOM 595 CB TYR A 42 -4.576 1.249 -1.366 1.00 0.00 C ATOM 596 CG TYR A 42 -3.342 0.821 -2.126 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.692 -0.369 -1.823 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.823 1.608 -3.147 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.564 -0.764 -2.515 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.696 1.221 -3.845 1.00 0.00 C ATOM 601 CZ TYR A 42 -1.069 0.035 -3.525 1.00 0.00 C ATOM 602 OH TYR A 42 0.055 -0.354 -4.217 1.00 0.00 O ATOM 0 H TYR A 42 -6.249 2.162 0.217 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.356 0.034 0.392 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.427 0.662 -1.712 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.792 2.292 -1.598 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.076 -0.996 -1.032 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.310 2.539 -3.399 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.072 -1.693 -2.267 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.308 1.844 -4.637 1.00 0.00 H new ATOM 0 HH TYR A 42 0.178 -1.322 -4.124 1.00 0.00 H new ATOM 612 N VAL A 43 -3.379 2.733 1.582 1.00 0.00 N ATOM 613 CA VAL A 43 -2.266 3.492 2.139 1.00 0.00 C ATOM 614 C VAL A 43 -1.405 2.620 3.045 1.00 0.00 C ATOM 615 O VAL A 43 -1.789 1.505 3.400 1.00 0.00 O ATOM 616 CB VAL A 43 -2.761 4.712 2.938 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.588 5.631 2.052 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.563 4.263 4.150 1.00 0.00 C ATOM 0 H VAL A 43 -4.290 2.972 1.974 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.667 3.838 1.297 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.894 5.271 3.290 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.929 6.487 2.634 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.978 5.979 1.218 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.451 5.087 1.668 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.905 5.137 4.704 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.424 3.681 3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.935 3.648 4.795 1.00 0.00 H new ATOM 628 N CYS A 44 -0.238 3.134 3.418 1.00 0.00 N ATOM 629 CA CYS A 44 0.679 2.403 4.284 1.00 0.00 C ATOM 630 C CYS A 44 0.052 2.152 5.652 1.00 0.00 C ATOM 631 O CYS A 44 -0.842 2.882 6.081 1.00 0.00 O ATOM 632 CB CYS A 44 1.989 3.178 4.445 1.00 0.00 C ATOM 633 SG CYS A 44 3.233 2.331 5.472 1.00 0.00 S ATOM 0 H CYS A 44 0.095 4.055 3.134 1.00 0.00 H new ATOM 0 HA CYS A 44 0.889 1.440 3.818 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.413 3.363 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.771 4.151 4.886 1.00 0.00 H new ATOM 0 HG CYS A 44 3.945 3.214 6.107 1.00 0.00 H new ATOM 638 N THR A 45 0.528 1.115 6.334 1.00 0.00 N ATOM 639 CA THR A 45 0.015 0.767 7.653 1.00 0.00 C ATOM 640 C THR A 45 0.779 1.497 8.751 1.00 0.00 C ATOM 641 O THR A 45 0.206 1.874 9.773 1.00 0.00 O ATOM 642 CB THR A 45 0.100 -0.750 7.906 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.594 -1.459 6.873 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.494 -1.107 9.260 1.00 0.00 C ATOM 0 H THR A 45 1.268 0.501 5.994 1.00 0.00 H new ATOM 0 HA THR A 45 -1.031 1.074 7.676 1.00 0.00 H new ATOM 0 HB THR A 45 1.151 -1.038 7.901 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.020 -1.528 6.082 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.423 -2.183 9.416 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.055 -0.589 10.046 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.541 -0.805 9.289 1.00 0.00 H new ATOM 652 N ASP A 46 2.074 1.695 8.533 1.00 0.00 N ATOM 653 CA ASP A 46 2.917 2.383 9.504 1.00 0.00 C ATOM 654 C ASP A 46 2.516 3.849 9.629 1.00 0.00 C ATOM 655 O ASP A 46 2.046 4.288 10.680 1.00 0.00 O ATOM 656 CB ASP A 46 4.389 2.276 9.100 1.00 0.00 C ATOM 657 CG ASP A 46 5.327 2.471 10.275 1.00 0.00 C ATOM 658 OD1 ASP A 46 4.868 2.340 11.429 1.00 0.00 O ATOM 659 OD2 ASP A 46 6.520 2.755 10.040 1.00 0.00 O ATOM 0 H ASP A 46 2.563 1.389 7.692 1.00 0.00 H new ATOM 0 HA ASP A 46 2.779 1.903 10.473 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.570 1.299 8.653 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.608 3.022 8.336 1.00 0.00 H new ATOM 664 N CYS A 47 2.705 4.603 8.552 1.00 0.00 N ATOM 665 CA CYS A 47 2.365 6.021 8.540 1.00 0.00 C ATOM 666 C CYS A 47 0.962 6.239 7.983 1.00 0.00 C ATOM 667 O CYS A 47 0.076 6.733 8.679 1.00 0.00 O ATOM 668 CB CYS A 47 3.383 6.804 7.709 1.00 0.00 C ATOM 669 SG CYS A 47 3.958 5.928 6.219 1.00 0.00 S ATOM 0 H CYS A 47 3.092 4.255 7.675 1.00 0.00 H new ATOM 0 HA CYS A 47 2.389 6.384 9.568 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.939 7.754 7.410 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.244 7.038 8.335 1.00 0.00 H new ATOM 0 HG CYS A 47 4.814 6.670 5.582 1.00 0.00 H new ATOM 674 N GLY A 48 0.767 5.866 6.721 1.00 0.00 N ATOM 675 CA GLY A 48 -0.530 6.029 6.091 1.00 0.00 C ATOM 676 C GLY A 48 -0.484 6.968 4.902 1.00 0.00 C ATOM 677 O GLY A 48 -1.238 7.939 4.838 1.00 0.00 O ATOM 0 H GLY A 48 1.484 5.454 6.124 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.898 5.055 5.767 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.241 6.411 6.824 1.00 0.00 H new ATOM 681 N THR A 49 0.406 6.679 3.957 1.00 0.00 N ATOM 682 CA THR A 49 0.550 7.506 2.766 1.00 0.00 C ATOM 683 C THR A 49 -0.008 6.801 1.535 1.00 0.00 C ATOM 684 O THR A 49 -0.113 5.575 1.506 1.00 0.00 O ATOM 685 CB THR A 49 2.025 7.870 2.510 1.00 0.00 C ATOM 686 OG1 THR A 49 2.116 8.830 1.450 1.00 0.00 O ATOM 687 CG2 THR A 49 2.833 6.632 2.151 1.00 0.00 C ATOM 0 H THR A 49 1.037 5.879 3.994 1.00 0.00 H new ATOM 0 HA THR A 49 -0.017 8.420 2.946 1.00 0.00 H new ATOM 0 HB THR A 49 2.435 8.299 3.424 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.056 9.057 1.295 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.871 6.914 1.975 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.786 5.916 2.971 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.422 6.178 1.249 1.00 0.00 H new ATOM 695 N ASN A 50 -0.364 7.582 0.521 1.00 0.00 N ATOM 696 CA ASN A 50 -0.912 7.031 -0.713 1.00 0.00 C ATOM 697 C ASN A 50 0.133 6.197 -1.448 1.00 0.00 C ATOM 698 O ASN A 50 1.114 6.731 -1.969 1.00 0.00 O ATOM 699 CB ASN A 50 -1.414 8.156 -1.620 1.00 0.00 C ATOM 700 CG ASN A 50 -2.452 7.676 -2.617 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.238 7.731 -3.828 1.00 0.00 O ATOM 702 ND2 ASN A 50 -3.584 7.203 -2.109 1.00 0.00 N ATOM 0 H ASN A 50 -0.283 8.599 0.529 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.749 6.384 -0.452 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.842 8.949 -1.007 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.571 8.589 -2.158 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.320 6.866 -2.730 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.718 7.177 -1.098 1.00 0.00 H new ATOM 709 N LEU A 51 -0.083 4.887 -1.486 1.00 0.00 N ATOM 710 CA LEU A 51 0.840 3.979 -2.158 1.00 0.00 C ATOM 711 C LEU A 51 0.435 3.770 -3.614 1.00 0.00 C ATOM 712 O LEU A 51 0.951 2.881 -4.292 1.00 0.00 O ATOM 713 CB LEU A 51 0.883 2.634 -1.431 1.00 0.00 C ATOM 714 CG LEU A 51 1.170 2.691 0.070 1.00 0.00 C ATOM 715 CD1 LEU A 51 0.994 1.318 0.699 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.573 3.222 0.324 1.00 0.00 C ATOM 0 H LEU A 51 -0.889 4.430 -1.060 1.00 0.00 H new ATOM 0 HA LEU A 51 1.833 4.428 -2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.074 2.133 -1.579 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.644 2.013 -1.903 1.00 0.00 H new ATOM 0 HG LEU A 51 0.456 3.373 0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.202 1.378 1.767 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.030 0.977 0.548 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.683 0.614 0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.760 3.256 1.397 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.302 2.566 -0.151 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.663 4.225 -0.092 1.00 0.00 H new ATOM 728 N LYS A 52 -0.489 4.597 -4.090 1.00 0.00 N ATOM 729 CA LYS A 52 -0.962 4.507 -5.467 1.00 0.00 C ATOM 730 C LYS A 52 0.201 4.609 -6.449 1.00 0.00 C ATOM 731 O LYS A 52 0.392 3.732 -7.290 1.00 0.00 O ATOM 732 CB LYS A 52 -1.982 5.611 -5.751 1.00 0.00 C ATOM 733 CG LYS A 52 -2.634 5.500 -7.118 1.00 0.00 C ATOM 734 CD LYS A 52 -3.614 4.340 -7.176 1.00 0.00 C ATOM 735 CE LYS A 52 -4.493 4.414 -8.415 1.00 0.00 C ATOM 736 NZ LYS A 52 -5.026 3.077 -8.797 1.00 0.00 N ATOM 0 H LYS A 52 -0.926 5.338 -3.542 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.441 3.537 -5.598 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.757 5.584 -4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.488 6.579 -5.671 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.154 6.429 -7.350 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.865 5.366 -7.879 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.065 3.398 -7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.240 4.346 -6.284 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.323 5.097 -8.232 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.918 4.826 -9.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -5.620 3.170 -9.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.235 2.432 -8.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -5.596 2.694 -8.016 1.00 0.00 H new ATOM 750 N GLN A 53 0.974 5.683 -6.333 1.00 0.00 N ATOM 751 CA GLN A 53 2.119 5.898 -7.211 1.00 0.00 C ATOM 752 C GLN A 53 3.398 5.361 -6.579 1.00 0.00 C ATOM 753 O GLN A 53 4.085 4.519 -7.159 1.00 0.00 O ATOM 754 CB GLN A 53 2.276 7.387 -7.523 1.00 0.00 C ATOM 755 CG GLN A 53 1.165 7.947 -8.396 1.00 0.00 C ATOM 756 CD GLN A 53 1.270 7.491 -9.838 1.00 0.00 C ATOM 757 OE1 GLN A 53 1.651 6.354 -10.116 1.00 0.00 O ATOM 758 NE2 GLN A 53 0.930 8.379 -10.766 1.00 0.00 N ATOM 0 H GLN A 53 0.829 6.418 -5.641 1.00 0.00 H new ATOM 0 HA GLN A 53 1.940 5.356 -8.140 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.307 7.944 -6.587 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.233 7.546 -8.020 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.201 7.640 -7.991 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.194 9.036 -8.360 1.00 0.00 H new ATOM 0 HE21 GLN A 53 0.619 9.311 -10.491 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.979 8.129 -11.754 1.00 0.00 H new ATOM 767 N LYS A 54 3.715 5.853 -5.386 1.00 0.00 N ATOM 768 CA LYS A 54 4.911 5.423 -4.672 1.00 0.00 C ATOM 769 C LYS A 54 5.081 3.910 -4.758 1.00 0.00 C ATOM 770 O LYS A 54 6.178 3.411 -5.002 1.00 0.00 O ATOM 771 CB LYS A 54 4.840 5.857 -3.207 1.00 0.00 C ATOM 772 CG LYS A 54 4.956 7.359 -3.011 1.00 0.00 C ATOM 773 CD LYS A 54 5.046 7.724 -1.539 1.00 0.00 C ATOM 774 CE LYS A 54 4.813 9.211 -1.318 1.00 0.00 C ATOM 775 NZ LYS A 54 5.518 9.709 -0.105 1.00 0.00 N ATOM 0 H LYS A 54 3.159 6.551 -4.893 1.00 0.00 H new ATOM 0 HA LYS A 54 5.774 5.895 -5.142 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.897 5.515 -2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.638 5.364 -2.652 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.839 7.728 -3.533 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.093 7.853 -3.457 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.309 7.152 -0.975 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.027 7.447 -1.154 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.156 9.766 -2.191 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.744 9.400 -1.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.334 10.726 0.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.172 9.197 0.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.541 9.552 -0.209 1.00 0.00 H new ATOM 789 N GLY A 55 3.985 3.184 -4.555 1.00 0.00 N ATOM 790 CA GLY A 55 4.035 1.734 -4.615 1.00 0.00 C ATOM 791 C GLY A 55 3.891 1.093 -3.249 1.00 0.00 C ATOM 792 O GLY A 55 4.201 1.710 -2.229 1.00 0.00 O ATOM 0 H GLY A 55 3.065 3.573 -4.350 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.241 1.373 -5.268 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.980 1.424 -5.061 1.00 0.00 H new ATOM 796 N HIS A 56 3.418 -0.149 -3.227 1.00 0.00 N ATOM 797 CA HIS A 56 3.232 -0.875 -1.975 1.00 0.00 C ATOM 798 C HIS A 56 4.085 -2.139 -1.949 1.00 0.00 C ATOM 799 O HIS A 56 4.507 -2.638 -2.993 1.00 0.00 O ATOM 800 CB HIS A 56 1.759 -1.236 -1.784 1.00 0.00 C ATOM 801 CG HIS A 56 1.384 -2.559 -2.378 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.976 -2.708 -3.686 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.360 -3.798 -1.834 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.714 -3.982 -3.921 1.00 0.00 C ATOM 805 NE2 HIS A 56 0.940 -4.664 -2.813 1.00 0.00 N ATOM 0 H HIS A 56 3.156 -0.674 -4.062 1.00 0.00 H new ATOM 0 HA HIS A 56 3.548 -0.227 -1.157 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.532 -1.248 -0.718 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.142 -0.458 -2.233 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.622 -4.057 -0.819 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.373 -4.395 -4.859 1.00 0.00 H new ATOM 0 HE2 HIS A 56 0.822 -5.671 -2.702 1.00 0.00 H new ATOM 814 N PHE A 57 4.337 -2.652 -0.749 1.00 0.00 N ATOM 815 CA PHE A 57 5.142 -3.857 -0.586 1.00 0.00 C ATOM 816 C PHE A 57 4.415 -4.884 0.277 1.00 0.00 C ATOM 817 O PHE A 57 3.425 -4.568 0.938 1.00 0.00 O ATOM 818 CB PHE A 57 6.494 -3.513 0.041 1.00 0.00 C ATOM 819 CG PHE A 57 7.543 -3.135 -0.965 1.00 0.00 C ATOM 820 CD1 PHE A 57 8.331 -4.107 -1.562 1.00 0.00 C ATOM 821 CD2 PHE A 57 7.742 -1.809 -1.314 1.00 0.00 C ATOM 822 CE1 PHE A 57 9.297 -3.763 -2.488 1.00 0.00 C ATOM 823 CE2 PHE A 57 8.706 -1.460 -2.240 1.00 0.00 C ATOM 824 CZ PHE A 57 9.486 -2.437 -2.827 1.00 0.00 C ATOM 0 H PHE A 57 3.995 -2.252 0.125 1.00 0.00 H new ATOM 0 HA PHE A 57 5.307 -4.289 -1.573 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.361 -2.689 0.742 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.846 -4.368 0.617 1.00 0.00 H new ATOM 0 HD1 PHE A 57 8.188 -5.145 -1.300 1.00 0.00 H new ATOM 0 HD2 PHE A 57 7.137 -1.040 -0.857 1.00 0.00 H new ATOM 0 HE1 PHE A 57 9.904 -4.530 -2.946 1.00 0.00 H new ATOM 0 HE2 PHE A 57 8.850 -0.423 -2.505 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.242 -2.165 -3.549 1.00 0.00 H new ATOM 834 N PHE A 58 4.912 -6.117 0.265 1.00 0.00 N ATOM 835 CA PHE A 58 4.310 -7.192 1.045 1.00 0.00 C ATOM 836 C PHE A 58 5.230 -7.618 2.185 1.00 0.00 C ATOM 837 O PHE A 58 6.300 -8.183 1.956 1.00 0.00 O ATOM 838 CB PHE A 58 4.003 -8.392 0.147 1.00 0.00 C ATOM 839 CG PHE A 58 2.689 -8.280 -0.574 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.501 -8.196 0.134 1.00 0.00 C ATOM 841 CD2 PHE A 58 2.644 -8.261 -1.958 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.291 -8.093 -0.526 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.437 -8.158 -2.624 1.00 0.00 C ATOM 844 CZ PHE A 58 0.259 -8.075 -1.907 1.00 0.00 C ATOM 0 H PHE A 58 5.730 -6.396 -0.276 1.00 0.00 H new ATOM 0 HA PHE A 58 3.379 -6.819 1.473 1.00 0.00 H new ATOM 0 HB2 PHE A 58 4.802 -8.501 -0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.000 -9.298 0.753 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.521 -8.211 1.214 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.562 -8.327 -2.523 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.628 -8.027 0.037 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.415 -8.142 -3.704 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.685 -7.996 -2.425 1.00 0.00 H new ATOM 854 N VAL A 59 4.807 -7.342 3.415 1.00 0.00 N ATOM 855 CA VAL A 59 5.591 -7.696 4.591 1.00 0.00 C ATOM 856 C VAL A 59 4.696 -8.197 5.719 1.00 0.00 C ATOM 857 O VAL A 59 3.818 -7.477 6.193 1.00 0.00 O ATOM 858 CB VAL A 59 6.415 -6.498 5.099 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.138 -6.854 6.389 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.401 -6.041 4.034 1.00 0.00 C ATOM 0 H VAL A 59 3.925 -6.874 3.622 1.00 0.00 H new ATOM 0 HA VAL A 59 6.270 -8.493 4.289 1.00 0.00 H new ATOM 0 HB VAL A 59 5.733 -5.674 5.309 1.00 0.00 H new ATOM 0 HG11 VAL A 59 7.715 -5.995 6.732 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.409 -7.129 7.151 1.00 0.00 H new ATOM 0 HG13 VAL A 59 7.810 -7.694 6.210 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.975 -5.194 4.409 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.079 -6.859 3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.856 -5.742 3.138 1.00 0.00 H new ATOM 870 N GLU A 60 4.925 -9.436 6.143 1.00 0.00 N ATOM 871 CA GLU A 60 4.137 -10.033 7.215 1.00 0.00 C ATOM 872 C GLU A 60 2.646 -9.962 6.899 1.00 0.00 C ATOM 873 O GLU A 60 1.825 -9.705 7.780 1.00 0.00 O ATOM 874 CB GLU A 60 4.423 -9.326 8.542 1.00 0.00 C ATOM 875 CG GLU A 60 5.887 -9.359 8.947 1.00 0.00 C ATOM 876 CD GLU A 60 6.084 -9.168 10.438 1.00 0.00 C ATOM 877 OE1 GLU A 60 5.227 -8.515 11.070 1.00 0.00 O ATOM 878 OE2 GLU A 60 7.095 -9.669 10.972 1.00 0.00 O ATOM 0 H GLU A 60 5.649 -10.045 5.761 1.00 0.00 H new ATOM 0 HA GLU A 60 4.423 -11.081 7.301 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.099 -8.288 8.468 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.827 -9.791 9.327 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.322 -10.312 8.646 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.426 -8.579 8.410 1.00 0.00 H new ATOM 885 N ASP A 61 2.304 -10.192 5.637 1.00 0.00 N ATOM 886 CA ASP A 61 0.912 -10.156 5.203 1.00 0.00 C ATOM 887 C ASP A 61 0.329 -8.755 5.363 1.00 0.00 C ATOM 888 O ASP A 61 -0.861 -8.594 5.630 1.00 0.00 O ATOM 889 CB ASP A 61 0.080 -11.161 6.001 1.00 0.00 C ATOM 890 CG ASP A 61 -1.318 -11.332 5.439 1.00 0.00 C ATOM 891 OD1 ASP A 61 -1.449 -11.445 4.203 1.00 0.00 O ATOM 892 OD2 ASP A 61 -2.280 -11.352 6.236 1.00 0.00 O ATOM 0 H ASP A 61 2.971 -10.406 4.896 1.00 0.00 H new ATOM 0 HA ASP A 61 0.880 -10.426 4.147 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.587 -12.126 6.005 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.014 -10.831 7.038 1.00 0.00 H new ATOM 897 N GLN A 62 1.178 -7.745 5.199 1.00 0.00 N ATOM 898 CA GLN A 62 0.747 -6.358 5.327 1.00 0.00 C ATOM 899 C GLN A 62 1.252 -5.521 4.156 1.00 0.00 C ATOM 900 O GLN A 62 2.015 -6.004 3.319 1.00 0.00 O ATOM 901 CB GLN A 62 1.247 -5.766 6.645 1.00 0.00 C ATOM 902 CG GLN A 62 0.509 -6.290 7.866 1.00 0.00 C ATOM 903 CD GLN A 62 0.557 -5.326 9.036 1.00 0.00 C ATOM 904 OE1 GLN A 62 0.155 -4.168 8.918 1.00 0.00 O ATOM 905 NE2 GLN A 62 1.050 -5.800 10.174 1.00 0.00 N ATOM 0 H GLN A 62 2.167 -7.861 4.978 1.00 0.00 H new ATOM 0 HA GLN A 62 -0.343 -6.340 5.319 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.310 -5.984 6.752 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.146 -4.681 6.608 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -0.531 -6.483 7.602 1.00 0.00 H new ATOM 0 HG3 GLN A 62 0.944 -7.243 8.167 1.00 0.00 H new ATOM 0 HE21 GLN A 62 1.372 -6.766 10.227 1.00 0.00 H new ATOM 0 HE22 GLN A 62 1.107 -5.198 10.995 1.00 0.00 H new ATOM 914 N ILE A 63 0.821 -4.265 4.104 1.00 0.00 N ATOM 915 CA ILE A 63 1.230 -3.361 3.036 1.00 0.00 C ATOM 916 C ILE A 63 1.878 -2.101 3.600 1.00 0.00 C ATOM 917 O ILE A 63 1.396 -1.527 4.577 1.00 0.00 O ATOM 918 CB ILE A 63 0.036 -2.959 2.150 1.00 0.00 C ATOM 919 CG1 ILE A 63 -1.090 -2.379 3.008 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.459 -4.156 1.353 1.00 0.00 C ATOM 921 CD1 ILE A 63 -2.037 -1.485 2.238 1.00 0.00 C ATOM 0 H ILE A 63 0.189 -3.850 4.789 1.00 0.00 H new ATOM 0 HA ILE A 63 1.957 -3.899 2.428 1.00 0.00 H new ATOM 0 HB ILE A 63 0.364 -2.192 1.448 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.656 -3.198 3.452 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.654 -1.811 3.830 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.303 -3.856 0.732 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.345 -4.528 0.718 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.774 -4.944 2.037 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.810 -1.110 2.909 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.483 -0.646 1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.501 -2.055 1.433 1.00 0.00 H new ATOM 933 N TYR A 64 2.971 -1.675 2.977 1.00 0.00 N ATOM 934 CA TYR A 64 3.685 -0.482 3.417 1.00 0.00 C ATOM 935 C TYR A 64 4.277 0.268 2.228 1.00 0.00 C ATOM 936 O TYR A 64 4.243 -0.213 1.095 1.00 0.00 O ATOM 937 CB TYR A 64 4.795 -0.860 4.400 1.00 0.00 C ATOM 938 CG TYR A 64 4.311 -1.685 5.571 1.00 0.00 C ATOM 939 CD1 TYR A 64 3.808 -1.076 6.714 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.359 -3.073 5.535 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.365 -1.826 7.787 1.00 0.00 C ATOM 942 CE2 TYR A 64 3.917 -3.831 6.603 1.00 0.00 C ATOM 943 CZ TYR A 64 3.422 -3.203 7.726 1.00 0.00 C ATOM 944 OH TYR A 64 2.982 -3.954 8.792 1.00 0.00 O ATOM 0 H TYR A 64 3.382 -2.138 2.166 1.00 0.00 H new ATOM 0 HA TYR A 64 2.972 0.173 3.918 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.566 -1.417 3.868 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.262 0.051 4.776 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.762 0.002 6.765 1.00 0.00 H new ATOM 0 HD2 TYR A 64 4.748 -3.568 4.658 1.00 0.00 H new ATOM 0 HE1 TYR A 64 2.976 -1.337 8.668 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.959 -4.909 6.558 1.00 0.00 H new ATOM 0 HH TYR A 64 2.350 -3.427 9.325 1.00 0.00 H new ATOM 954 N CYS A 65 4.821 1.451 2.494 1.00 0.00 N ATOM 955 CA CYS A 65 5.422 2.270 1.449 1.00 0.00 C ATOM 956 C CYS A 65 6.873 1.864 1.206 1.00 0.00 C ATOM 957 O CYS A 65 7.587 1.492 2.137 1.00 0.00 O ATOM 958 CB CYS A 65 5.352 3.750 1.828 1.00 0.00 C ATOM 959 SG CYS A 65 6.144 4.149 3.419 1.00 0.00 S ATOM 0 H CYS A 65 4.858 1.864 3.426 1.00 0.00 H new ATOM 0 HA CYS A 65 4.860 2.110 0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 65 5.825 4.338 1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.306 4.054 1.869 1.00 0.00 H new ATOM 0 HG CYS A 65 5.280 4.724 4.202 1.00 0.00 H new ATOM 964 N GLU A 66 7.301 1.940 -0.050 1.00 0.00 N ATOM 965 CA GLU A 66 8.666 1.580 -0.414 1.00 0.00 C ATOM 966 C GLU A 66 9.651 2.015 0.667 1.00 0.00 C ATOM 967 O GLU A 66 10.563 1.272 1.029 1.00 0.00 O ATOM 968 CB GLU A 66 9.046 2.218 -1.752 1.00 0.00 C ATOM 969 CG GLU A 66 10.480 1.943 -2.172 1.00 0.00 C ATOM 970 CD GLU A 66 10.851 2.635 -3.470 1.00 0.00 C ATOM 971 OE1 GLU A 66 10.603 3.854 -3.584 1.00 0.00 O ATOM 972 OE2 GLU A 66 11.388 1.958 -4.371 1.00 0.00 O ATOM 0 H GLU A 66 6.723 2.247 -0.832 1.00 0.00 H new ATOM 0 HA GLU A 66 8.714 0.495 -0.510 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.373 1.848 -2.525 1.00 0.00 H new ATOM 0 HB3 GLU A 66 8.896 3.296 -1.687 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.155 2.273 -1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.622 0.868 -2.284 1.00 0.00 H new ATOM 979 N LYS A 67 9.459 3.226 1.180 1.00 0.00 N ATOM 980 CA LYS A 67 10.328 3.763 2.221 1.00 0.00 C ATOM 981 C LYS A 67 10.362 2.837 3.433 1.00 0.00 C ATOM 982 O LYS A 67 11.393 2.237 3.740 1.00 0.00 O ATOM 983 CB LYS A 67 9.853 5.155 2.643 1.00 0.00 C ATOM 984 CG LYS A 67 10.789 5.847 3.618 1.00 0.00 C ATOM 985 CD LYS A 67 10.389 5.581 5.060 1.00 0.00 C ATOM 986 CE LYS A 67 11.218 6.407 6.031 1.00 0.00 C ATOM 987 NZ LYS A 67 10.601 7.736 6.296 1.00 0.00 N ATOM 0 H LYS A 67 8.709 3.854 0.892 1.00 0.00 H new ATOM 0 HA LYS A 67 11.337 3.838 1.814 1.00 0.00 H new ATOM 0 HB2 LYS A 67 9.743 5.777 1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.866 5.071 3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 67 11.809 5.500 3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 67 10.783 6.921 3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.332 5.813 5.194 1.00 0.00 H new ATOM 0 HD3 LYS A 67 10.514 4.522 5.284 1.00 0.00 H new ATOM 0 HE2 LYS A 67 11.326 5.863 6.970 1.00 0.00 H new ATOM 0 HE3 LYS A 67 12.220 6.546 5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.196 8.268 6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 10.521 8.265 5.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 9.655 7.604 6.707 1.00 0.00 H new ATOM 1001 N HIS A 68 9.228 2.724 4.117 1.00 0.00 N ATOM 1002 CA HIS A 68 9.128 1.869 5.295 1.00 0.00 C ATOM 1003 C HIS A 68 9.447 0.419 4.942 1.00 0.00 C ATOM 1004 O HIS A 68 10.320 -0.200 5.549 1.00 0.00 O ATOM 1005 CB HIS A 68 7.728 1.963 5.901 1.00 0.00 C ATOM 1006 CG HIS A 68 7.544 3.142 6.806 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.333 3.779 6.975 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.427 3.799 7.594 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.479 4.778 7.828 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.741 4.811 8.219 1.00 0.00 N ATOM 0 H HIS A 68 8.366 3.213 3.876 1.00 0.00 H new ATOM 0 HA HIS A 68 9.857 2.215 6.028 1.00 0.00 H new ATOM 0 HB2 HIS A 68 6.995 2.016 5.096 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.521 1.051 6.460 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.476 3.570 7.710 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.700 5.453 8.151 1.00 0.00 H new ATOM 0 HE2 HIS A 68 8.140 5.479 8.878 1.00 0.00 H new ATOM 1018 N ALA A 69 8.732 -0.116 3.958 1.00 0.00 N ATOM 1019 CA ALA A 69 8.940 -1.492 3.524 1.00 0.00 C ATOM 1020 C ALA A 69 10.408 -1.888 3.637 1.00 0.00 C ATOM 1021 O ALA A 69 10.753 -2.835 4.344 1.00 0.00 O ATOM 1022 CB ALA A 69 8.451 -1.674 2.094 1.00 0.00 C ATOM 0 H ALA A 69 8.004 0.382 3.446 1.00 0.00 H new ATOM 0 HA ALA A 69 8.364 -2.144 4.180 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.612 -2.706 1.783 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.388 -1.441 2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 69 9.002 -1.005 1.433 1.00 0.00 H new ATOM 1028 N ARG A 70 11.269 -1.157 2.936 1.00 0.00 N ATOM 1029 CA ARG A 70 12.700 -1.433 2.957 1.00 0.00 C ATOM 1030 C ARG A 70 13.208 -1.561 4.391 1.00 0.00 C ATOM 1031 O ARG A 70 13.897 -2.523 4.731 1.00 0.00 O ATOM 1032 CB ARG A 70 13.466 -0.326 2.231 1.00 0.00 C ATOM 1033 CG ARG A 70 13.416 -0.445 0.716 1.00 0.00 C ATOM 1034 CD ARG A 70 14.379 0.526 0.050 1.00 0.00 C ATOM 1035 NE ARG A 70 15.742 0.004 0.010 1.00 0.00 N ATOM 1036 CZ ARG A 70 16.191 -0.806 -0.942 1.00 0.00 C ATOM 1037 NH1 ARG A 70 15.390 -1.185 -1.928 1.00 0.00 N ATOM 1038 NH2 ARG A 70 17.446 -1.239 -0.910 1.00 0.00 N ATOM 0 H ARG A 70 11.000 -0.369 2.347 1.00 0.00 H new ATOM 0 HA ARG A 70 12.869 -2.379 2.443 1.00 0.00 H new ATOM 0 HB2 ARG A 70 13.057 0.641 2.525 1.00 0.00 H new ATOM 0 HB3 ARG A 70 14.507 -0.343 2.554 1.00 0.00 H new ATOM 0 HG2 ARG A 70 13.664 -1.465 0.421 1.00 0.00 H new ATOM 0 HG3 ARG A 70 12.402 -0.250 0.368 1.00 0.00 H new ATOM 0 HD2 ARG A 70 14.040 0.733 -0.965 1.00 0.00 H new ATOM 0 HD3 ARG A 70 14.369 1.473 0.589 1.00 0.00 H new ATOM 0 HE ARG A 70 16.385 0.276 0.754 1.00 0.00 H new ATOM 0 HH11 ARG A 70 14.425 -0.854 -1.957 1.00 0.00 H new ATOM 0 HH12 ARG A 70 15.738 -1.807 -2.657 1.00 0.00 H new ATOM 0 HH21 ARG A 70 18.066 -0.950 -0.154 1.00 0.00 H new ATOM 0 HH22 ARG A 70 17.790 -1.861 -1.642 1.00 0.00 H new ATOM 1052 N GLU A 71 12.864 -0.585 5.225 1.00 0.00 N ATOM 1053 CA GLU A 71 13.287 -0.589 6.620 1.00 0.00 C ATOM 1054 C GLU A 71 12.874 -1.886 7.310 1.00 0.00 C ATOM 1055 O GLU A 71 13.637 -2.457 8.089 1.00 0.00 O ATOM 1056 CB GLU A 71 12.688 0.609 7.361 1.00 0.00 C ATOM 1057 CG GLU A 71 13.032 1.948 6.731 1.00 0.00 C ATOM 1058 CD GLU A 71 14.340 2.516 7.245 1.00 0.00 C ATOM 1059 OE1 GLU A 71 14.681 2.254 8.417 1.00 0.00 O ATOM 1060 OE2 GLU A 71 15.023 3.223 6.475 1.00 0.00 O ATOM 0 H GLU A 71 12.294 0.218 4.959 1.00 0.00 H new ATOM 0 HA GLU A 71 14.374 -0.515 6.644 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.604 0.500 7.394 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.041 0.601 8.392 1.00 0.00 H new ATOM 0 HG2 GLU A 71 13.091 1.832 5.649 1.00 0.00 H new ATOM 0 HG3 GLU A 71 12.229 2.657 6.932 1.00 0.00 H new ATOM 1067 N ARG A 72 11.661 -2.344 7.019 1.00 0.00 N ATOM 1068 CA ARG A 72 11.145 -3.572 7.612 1.00 0.00 C ATOM 1069 C ARG A 72 11.910 -4.788 7.096 1.00 0.00 C ATOM 1070 O ARG A 72 12.400 -5.603 7.878 1.00 0.00 O ATOM 1071 CB ARG A 72 9.655 -3.726 7.304 1.00 0.00 C ATOM 1072 CG ARG A 72 8.759 -2.876 8.190 1.00 0.00 C ATOM 1073 CD ARG A 72 7.289 -3.186 7.956 1.00 0.00 C ATOM 1074 NE ARG A 72 6.457 -2.776 9.084 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.111 -1.515 9.322 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.523 -0.548 8.515 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.351 -1.221 10.369 1.00 0.00 N ATOM 0 H ARG A 72 11.017 -1.883 6.376 1.00 0.00 H new ATOM 0 HA ARG A 72 11.281 -3.509 8.692 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.479 -3.460 6.262 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.376 -4.773 7.417 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.007 -3.053 9.237 1.00 0.00 H new ATOM 0 HG3 ARG A 72 8.945 -1.820 7.992 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.951 -2.678 7.053 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.167 -4.256 7.785 1.00 0.00 H new ATOM 0 HE ARG A 72 6.123 -3.497 9.724 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.107 -0.771 7.709 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.256 0.419 8.700 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.032 -1.963 10.992 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.086 -0.253 10.551 1.00 0.00 H new ATOM 1091 N VAL A 73 12.009 -4.902 5.776 1.00 0.00 N ATOM 1092 CA VAL A 73 12.714 -6.018 5.156 1.00 0.00 C ATOM 1093 C VAL A 73 13.910 -6.448 5.998 1.00 0.00 C ATOM 1094 O VAL A 73 13.981 -7.588 6.456 1.00 0.00 O ATOM 1095 CB VAL A 73 13.200 -5.656 3.740 1.00 0.00 C ATOM 1096 CG1 VAL A 73 14.010 -6.799 3.145 1.00 0.00 C ATOM 1097 CG2 VAL A 73 12.021 -5.306 2.845 1.00 0.00 C ATOM 0 H VAL A 73 11.610 -4.235 5.115 1.00 0.00 H new ATOM 0 HA VAL A 73 12.005 -6.843 5.089 1.00 0.00 H new ATOM 0 HB VAL A 73 13.846 -4.781 3.809 1.00 0.00 H new ATOM 0 HG11 VAL A 73 14.345 -6.525 2.145 1.00 0.00 H new ATOM 0 HG12 VAL A 73 14.876 -6.998 3.776 1.00 0.00 H new ATOM 0 HG13 VAL A 73 13.390 -7.693 3.088 1.00 0.00 H new ATOM 0 HG21 VAL A 73 12.383 -5.053 1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 73 11.347 -6.160 2.780 1.00 0.00 H new ATOM 0 HG23 VAL A 73 11.486 -4.454 3.264 1.00 0.00 H new