USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 484 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 Single : A 16 HIS : +bothHN:sc= -0.484 K(o=-0.48,f=-4.6!) USER MOD Single : A 20 HIS :FLIP no HD1:sc= -1.38 F(o=-2!,f=-1.4) USER MOD Single : A 49 LYS NZ :NH3+ -164:sc= -0.0408 (180deg=-0.303) USER MOD Single : A 53 SER OG : rot -46:sc= 0.447 USER MOD Single : A 54 ASN : amide:sc= -0.0732 K(o=-0.073,f=-2.6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.257 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 146:sc= 0.649 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 MET CE :methyl 156:sc= -0.0948 (180deg=-1.41) USER MOD Single : A 75 HIS : no HE2:sc= -4.24! C(o=-4.2!,f=-8.5!) USER MOD Single : A 76 SER OG : rot -173:sc= 0.864 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0857 USER MOD Single : A 79 HIS : no HE2:sc= 0.151 K(o=0.15,f=-1.1) USER MOD Single : A 84 LYS NZ :NH3+ -165:sc= -0.0357 (180deg=-0.267) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0564) USER MOD Single : A 88 ASN : amide:sc= 0.709 K(o=0.71,f=0) USER MOD Single : A 91 LYS NZ :NH3+ 179:sc= 0.914 (180deg=0.912) USER MOD Single : A 92 THR OG1 : rot -157:sc= -0.406 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 97 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -5.891 11.849 2.363 1.00 0.95 N ATOM 184 CA PHE A 14 -7.189 11.467 1.829 1.00 1.01 C ATOM 185 C PHE A 14 -7.074 10.166 1.035 1.00 0.90 C ATOM 186 O PHE A 14 -7.762 9.185 1.307 1.00 0.94 O ATOM 187 CB PHE A 14 -7.724 12.624 0.974 1.00 1.14 C ATOM 188 CG PHE A 14 -9.101 12.394 0.390 1.00 1.04 C ATOM 189 CD1 PHE A 14 -10.242 12.722 1.145 1.00 2.02 C ATOM 190 CD2 PHE A 14 -9.245 11.876 -0.910 1.00 1.95 C ATOM 191 CE1 PHE A 14 -11.524 12.531 0.601 1.00 2.06 C ATOM 192 CE2 PHE A 14 -10.527 11.684 -1.453 1.00 2.42 C ATOM 193 CZ PHE A 14 -11.667 12.012 -0.697 1.00 1.82 C ATOM 0 HA PHE A 14 -7.895 11.279 2.638 1.00 1.01 H new ATOM 0 HB2 PHE A 14 -7.749 13.527 1.584 1.00 1.14 H new ATOM 0 HB3 PHE A 14 -7.025 12.809 0.159 1.00 1.14 H new ATOM 0 HD1 PHE A 14 -10.133 13.121 2.143 1.00 2.02 H new ATOM 0 HD2 PHE A 14 -8.370 11.626 -1.491 1.00 1.95 H new ATOM 0 HE1 PHE A 14 -12.399 12.783 1.181 1.00 2.06 H new ATOM 0 HE2 PHE A 14 -10.637 11.285 -2.450 1.00 2.42 H new ATOM 0 HZ PHE A 14 -12.652 11.865 -1.114 1.00 1.82 H new ATOM 203 N ILE A 15 -6.181 10.129 0.050 1.00 0.79 N ATOM 204 CA ILE A 15 -5.972 8.938 -0.759 1.00 0.74 C ATOM 205 C ILE A 15 -5.384 7.773 0.043 1.00 0.63 C ATOM 206 O ILE A 15 -5.629 6.625 -0.320 1.00 0.61 O ATOM 207 CB ILE A 15 -5.104 9.245 -1.975 1.00 0.69 C ATOM 208 CG1 ILE A 15 -3.685 9.588 -1.508 1.00 0.54 C ATOM 209 CG2 ILE A 15 -5.752 10.325 -2.840 1.00 0.82 C ATOM 210 CD1 ILE A 15 -2.945 10.563 -2.407 1.00 0.53 C ATOM 0 H ILE A 15 -5.588 10.918 -0.206 1.00 0.79 H new ATOM 0 HA ILE A 15 -6.957 8.622 -1.103 1.00 0.74 H new ATOM 0 HB ILE A 15 -5.023 8.369 -2.619 1.00 0.69 H new ATOM 0 HG12 ILE A 15 -3.738 10.008 -0.504 1.00 0.54 H new ATOM 0 HG13 ILE A 15 -3.106 8.667 -1.438 1.00 0.54 H new ATOM 0 HG21 ILE A 15 -5.117 10.530 -3.702 1.00 0.82 H new ATOM 0 HG22 ILE A 15 -6.728 9.981 -3.181 1.00 0.82 H new ATOM 0 HG23 ILE A 15 -5.873 11.236 -2.254 1.00 0.82 H new ATOM 0 HD11 ILE A 15 -1.950 10.749 -2.001 1.00 0.53 H new ATOM 0 HD12 ILE A 15 -2.856 10.139 -3.407 1.00 0.53 H new ATOM 0 HD13 ILE A 15 -3.497 11.501 -2.458 1.00 0.53 H new ATOM 222 N HIS A 16 -4.603 8.027 1.104 1.00 0.59 N ATOM 223 CA HIS A 16 -4.118 6.949 1.964 1.00 0.49 C ATOM 224 C HIS A 16 -5.364 6.249 2.502 1.00 0.50 C ATOM 225 O HIS A 16 -5.529 5.039 2.366 1.00 0.46 O ATOM 226 CB HIS A 16 -3.231 7.512 3.101 1.00 0.53 C ATOM 227 CG HIS A 16 -2.846 6.622 4.281 1.00 0.54 C ATOM 228 ND1 HIS A 16 -1.557 6.490 4.748 1.00 0.67 N ATOM 229 CD2 HIS A 16 -3.664 6.031 5.214 1.00 0.59 C ATOM 230 CE1 HIS A 16 -1.575 5.800 5.905 1.00 0.67 C ATOM 231 NE2 HIS A 16 -2.850 5.530 6.230 1.00 0.66 N ATOM 0 H HIS A 16 -4.299 8.960 1.381 1.00 0.59 H new ATOM 0 HA HIS A 16 -3.489 6.246 1.418 1.00 0.49 H new ATOM 0 HB2 HIS A 16 -2.306 7.865 2.646 1.00 0.53 H new ATOM 0 HB3 HIS A 16 -3.740 8.386 3.507 1.00 0.53 H new ATOM 0 HD1 HIS A 16 -0.722 6.856 4.291 1.00 0.67 H new ATOM 0 HD2 HIS A 16 -4.741 5.966 5.169 1.00 0.59 H new ATOM 0 HE1 HIS A 16 -0.706 5.511 6.478 1.00 0.67 H new ATOM 0 HE2 HIS A 16 -3.166 5.045 7.070 1.00 0.66 H new ATOM 240 N GLU A 17 -6.267 7.026 3.106 1.00 0.58 N ATOM 241 CA GLU A 17 -7.532 6.518 3.618 1.00 0.57 C ATOM 242 C GLU A 17 -8.300 5.766 2.539 1.00 0.57 C ATOM 243 O GLU A 17 -8.815 4.693 2.821 1.00 0.55 O ATOM 244 CB GLU A 17 -8.384 7.640 4.227 1.00 0.61 C ATOM 245 CG GLU A 17 -8.196 7.677 5.745 1.00 0.97 C ATOM 246 CD GLU A 17 -9.197 8.627 6.403 1.00 1.53 C ATOM 247 OE1 GLU A 17 -9.162 9.829 6.059 1.00 1.98 O ATOM 248 OE2 GLU A 17 -9.989 8.131 7.235 1.00 2.56 O ATOM 0 H GLU A 17 -6.136 8.027 3.252 1.00 0.58 H new ATOM 0 HA GLU A 17 -7.302 5.812 4.416 1.00 0.57 H new ATOM 0 HB2 GLU A 17 -8.100 8.599 3.794 1.00 0.61 H new ATOM 0 HB3 GLU A 17 -9.435 7.481 3.987 1.00 0.61 H new ATOM 0 HG2 GLU A 17 -8.319 6.674 6.154 1.00 0.97 H new ATOM 0 HG3 GLU A 17 -7.180 7.995 5.981 1.00 0.97 H new ATOM 255 N PHE A 18 -8.359 6.276 1.309 1.00 0.62 N ATOM 256 CA PHE A 18 -9.045 5.608 0.207 1.00 0.68 C ATOM 257 C PHE A 18 -8.492 4.204 -0.018 1.00 0.61 C ATOM 258 O PHE A 18 -9.261 3.253 -0.150 1.00 0.62 O ATOM 259 CB PHE A 18 -8.948 6.476 -1.054 1.00 0.82 C ATOM 260 CG PHE A 18 -10.046 6.222 -2.064 1.00 0.73 C ATOM 261 CD1 PHE A 18 -9.980 5.116 -2.933 1.00 1.72 C ATOM 262 CD2 PHE A 18 -11.144 7.100 -2.133 1.00 1.86 C ATOM 263 CE1 PHE A 18 -11.008 4.894 -3.867 1.00 2.11 C ATOM 264 CE2 PHE A 18 -12.170 6.878 -3.068 1.00 1.89 C ATOM 265 CZ PHE A 18 -12.102 5.774 -3.934 1.00 1.45 C ATOM 0 H PHE A 18 -7.931 7.165 1.050 1.00 0.62 H new ATOM 0 HA PHE A 18 -10.098 5.487 0.460 1.00 0.68 H new ATOM 0 HB2 PHE A 18 -8.973 7.526 -0.762 1.00 0.82 H new ATOM 0 HB3 PHE A 18 -7.983 6.300 -1.530 1.00 0.82 H new ATOM 0 HD1 PHE A 18 -9.140 4.438 -2.882 1.00 1.72 H new ATOM 0 HD2 PHE A 18 -11.198 7.947 -1.465 1.00 1.86 H new ATOM 0 HE1 PHE A 18 -10.957 4.046 -4.534 1.00 2.11 H new ATOM 0 HE2 PHE A 18 -13.010 7.555 -3.120 1.00 1.89 H new ATOM 0 HZ PHE A 18 -12.891 5.601 -4.651 1.00 1.45 H new ATOM 275 N GLY A 19 -7.166 4.051 -0.016 1.00 0.58 N ATOM 276 CA GLY A 19 -6.537 2.741 -0.025 1.00 0.57 C ATOM 277 C GLY A 19 -7.115 1.872 1.086 1.00 0.51 C ATOM 278 O GLY A 19 -7.537 0.743 0.863 1.00 0.53 O ATOM 0 H GLY A 19 -6.507 4.830 -0.008 1.00 0.58 H new ATOM 0 HA2 GLY A 19 -6.694 2.261 -0.991 1.00 0.57 H new ATOM 0 HA3 GLY A 19 -5.460 2.846 0.108 1.00 0.57 H new ATOM 282 N HIS A 20 -7.168 2.408 2.302 1.00 0.47 N ATOM 283 CA HIS A 20 -7.671 1.672 3.445 1.00 0.45 C ATOM 284 C HIS A 20 -9.117 1.222 3.234 1.00 0.43 C ATOM 285 O HIS A 20 -9.449 0.079 3.534 1.00 0.43 O ATOM 286 CB HIS A 20 -7.502 2.535 4.702 1.00 0.52 C ATOM 287 CG HIS A 20 -7.345 1.740 5.968 1.00 0.53 C ATOM 288 ND1 HIS A 20 -8.151 0.719 6.381 1.00 0.56 N flip ATOM 289 CD2 HIS A 20 -6.351 1.922 6.909 1.00 1.60 C flip ATOM 290 CE1 HIS A 20 -7.650 0.286 7.593 1.00 0.84 C flip ATOM 291 NE2 HIS A 20 -6.558 1.024 7.888 1.00 1.75 N flip ATOM 0 H HIS A 20 -6.865 3.358 2.516 1.00 0.47 H new ATOM 0 HA HIS A 20 -7.094 0.756 3.571 1.00 0.45 H new ATOM 0 HB2 HIS A 20 -6.630 3.176 4.576 1.00 0.52 H new ATOM 0 HB3 HIS A 20 -8.368 3.190 4.801 1.00 0.52 H new ATOM 0 HD2 HIS A 20 -5.555 2.651 6.866 1.00 1.60 H new ATOM 0 HE1 HIS A 20 -8.061 -0.507 8.201 1.00 0.84 H new ATOM 0 HE2 HIS A 20 -5.981 0.917 8.722 1.00 1.75 H new ATOM 300 N ALA A 21 -9.983 2.094 2.726 1.00 0.47 N ATOM 301 CA ALA A 21 -11.369 1.760 2.450 1.00 0.51 C ATOM 302 C ALA A 21 -11.436 0.638 1.417 1.00 0.53 C ATOM 303 O ALA A 21 -12.328 -0.204 1.459 1.00 0.57 O ATOM 304 CB ALA A 21 -12.112 3.008 1.971 1.00 0.60 C ATOM 0 H ALA A 21 -9.738 3.057 2.494 1.00 0.47 H new ATOM 0 HA ALA A 21 -11.853 1.406 3.360 1.00 0.51 H new ATOM 0 HB1 ALA A 21 -13.152 2.755 1.764 1.00 0.60 H new ATOM 0 HB2 ALA A 21 -12.072 3.775 2.745 1.00 0.60 H new ATOM 0 HB3 ALA A 21 -11.643 3.385 1.062 1.00 0.60 H new ATOM 310 N VAL A 22 -10.484 0.588 0.488 1.00 0.56 N ATOM 311 CA VAL A 22 -10.455 -0.529 -0.448 1.00 0.62 C ATOM 312 C VAL A 22 -10.123 -1.841 0.257 1.00 0.58 C ATOM 313 O VAL A 22 -10.720 -2.873 -0.054 1.00 0.63 O ATOM 314 CB VAL A 22 -9.535 -0.206 -1.640 1.00 0.74 C ATOM 315 CG1 VAL A 22 -9.011 -1.468 -2.328 1.00 1.01 C ATOM 316 CG2 VAL A 22 -10.313 0.637 -2.655 1.00 0.75 C ATOM 0 H VAL A 22 -9.747 1.282 0.365 1.00 0.56 H new ATOM 0 HA VAL A 22 -11.453 -0.675 -0.862 1.00 0.62 H new ATOM 0 HB VAL A 22 -8.673 0.341 -1.258 1.00 0.74 H new ATOM 0 HG11 VAL A 22 -8.367 -1.187 -3.162 1.00 1.01 H new ATOM 0 HG12 VAL A 22 -8.441 -2.062 -1.613 1.00 1.01 H new ATOM 0 HG13 VAL A 22 -9.851 -2.055 -2.700 1.00 1.01 H new ATOM 0 HG21 VAL A 22 -9.669 0.871 -3.503 1.00 0.75 H new ATOM 0 HG22 VAL A 22 -11.182 0.078 -3.002 1.00 0.75 H new ATOM 0 HG23 VAL A 22 -10.642 1.563 -2.183 1.00 0.75 H new ATOM 326 N ASP A 23 -9.211 -1.807 1.228 1.00 0.52 N ATOM 327 CA ASP A 23 -8.893 -2.977 2.040 1.00 0.53 C ATOM 328 C ASP A 23 -10.127 -3.461 2.795 1.00 0.46 C ATOM 329 O ASP A 23 -10.258 -4.645 3.097 1.00 0.51 O ATOM 330 CB ASP A 23 -7.768 -2.643 3.027 1.00 0.57 C ATOM 331 CG ASP A 23 -6.825 -3.816 3.310 1.00 0.73 C ATOM 332 OD1 ASP A 23 -7.195 -4.985 3.056 1.00 1.53 O ATOM 333 OD2 ASP A 23 -5.719 -3.527 3.810 1.00 1.99 O ATOM 0 H ASP A 23 -8.676 -0.973 1.471 1.00 0.52 H new ATOM 0 HA ASP A 23 -8.559 -3.776 1.378 1.00 0.53 H new ATOM 0 HB2 ASP A 23 -7.187 -1.809 2.633 1.00 0.57 H new ATOM 0 HB3 ASP A 23 -8.209 -2.309 3.966 1.00 0.57 H new ATOM 692 N ASP A 46 3.879 -11.501 5.555 1.00 0.66 N ATOM 693 CA ASP A 46 5.173 -11.725 4.894 1.00 0.56 C ATOM 694 C ASP A 46 5.587 -10.465 4.149 1.00 0.44 C ATOM 695 O ASP A 46 6.617 -9.860 4.439 1.00 0.41 O ATOM 696 CB ASP A 46 5.096 -12.883 3.891 1.00 0.64 C ATOM 697 CG ASP A 46 6.343 -12.903 2.996 1.00 1.12 C ATOM 698 OD1 ASP A 46 7.349 -13.516 3.402 1.00 1.88 O ATOM 699 OD2 ASP A 46 6.308 -12.251 1.925 1.00 2.32 O ATOM 0 HA ASP A 46 5.903 -11.975 5.664 1.00 0.56 H new ATOM 0 HB2 ASP A 46 5.009 -13.829 4.425 1.00 0.64 H new ATOM 0 HB3 ASP A 46 4.202 -12.781 3.276 1.00 0.64 H new ATOM 704 N ILE A 47 4.743 -10.062 3.200 1.00 0.42 N ATOM 705 CA ILE A 47 4.930 -8.889 2.361 1.00 0.35 C ATOM 706 C ILE A 47 5.229 -7.699 3.273 1.00 0.30 C ATOM 707 O ILE A 47 6.242 -7.018 3.131 1.00 0.33 O ATOM 708 CB ILE A 47 3.665 -8.717 1.493 1.00 0.37 C ATOM 709 CG1 ILE A 47 3.410 -9.913 0.556 1.00 0.45 C ATOM 710 CG2 ILE A 47 3.682 -7.413 0.698 1.00 0.40 C ATOM 711 CD1 ILE A 47 4.104 -9.748 -0.791 1.00 0.48 C ATOM 0 H ILE A 47 3.881 -10.565 2.990 1.00 0.42 H new ATOM 0 HA ILE A 47 5.773 -8.982 1.676 1.00 0.35 H new ATOM 0 HB ILE A 47 2.836 -8.675 2.199 1.00 0.37 H new ATOM 0 HG12 ILE A 47 3.761 -10.828 1.034 1.00 0.45 H new ATOM 0 HG13 ILE A 47 2.337 -10.027 0.399 1.00 0.45 H new ATOM 0 HG21 ILE A 47 2.772 -7.338 0.103 1.00 0.40 H new ATOM 0 HG22 ILE A 47 3.738 -6.569 1.385 1.00 0.40 H new ATOM 0 HG23 ILE A 47 4.549 -7.401 0.037 1.00 0.40 H new ATOM 0 HD11 ILE A 47 3.895 -10.616 -1.417 1.00 0.48 H new ATOM 0 HD12 ILE A 47 3.734 -8.848 -1.283 1.00 0.48 H new ATOM 0 HD13 ILE A 47 5.180 -9.662 -0.638 1.00 0.48 H new ATOM 723 N PHE A 48 4.365 -7.503 4.263 1.00 0.30 N ATOM 724 CA PHE A 48 4.521 -6.519 5.316 1.00 0.28 C ATOM 725 C PHE A 48 5.755 -6.739 6.180 1.00 0.29 C ATOM 726 O PHE A 48 6.338 -5.767 6.642 1.00 0.32 O ATOM 727 CB PHE A 48 3.258 -6.591 6.164 1.00 0.32 C ATOM 728 CG PHE A 48 3.281 -5.760 7.424 1.00 0.31 C ATOM 729 CD1 PHE A 48 3.557 -4.391 7.344 1.00 0.28 C ATOM 730 CD2 PHE A 48 3.066 -6.360 8.676 1.00 0.37 C ATOM 731 CE1 PHE A 48 3.686 -3.631 8.511 1.00 0.32 C ATOM 732 CE2 PHE A 48 3.152 -5.591 9.849 1.00 0.40 C ATOM 733 CZ PHE A 48 3.484 -4.227 9.767 1.00 0.37 C ATOM 0 H PHE A 48 3.507 -8.047 4.353 1.00 0.30 H new ATOM 0 HA PHE A 48 4.664 -5.536 4.867 1.00 0.28 H new ATOM 0 HB2 PHE A 48 2.412 -6.274 5.554 1.00 0.32 H new ATOM 0 HB3 PHE A 48 3.082 -7.631 6.437 1.00 0.32 H new ATOM 0 HD1 PHE A 48 3.671 -3.920 6.379 1.00 0.28 H new ATOM 0 HD2 PHE A 48 2.834 -7.413 8.737 1.00 0.37 H new ATOM 0 HE1 PHE A 48 3.941 -2.584 8.446 1.00 0.32 H new ATOM 0 HE2 PHE A 48 2.964 -6.046 10.810 1.00 0.40 H new ATOM 0 HZ PHE A 48 3.583 -3.639 10.667 1.00 0.37 H new ATOM 743 N LYS A 49 6.152 -7.976 6.472 1.00 0.33 N ATOM 744 CA LYS A 49 7.272 -8.170 7.385 1.00 0.36 C ATOM 745 C LYS A 49 8.532 -7.502 6.850 1.00 0.38 C ATOM 746 O LYS A 49 9.204 -6.803 7.601 1.00 0.43 O ATOM 747 CB LYS A 49 7.538 -9.657 7.671 1.00 0.41 C ATOM 748 CG LYS A 49 7.076 -10.118 9.055 1.00 0.74 C ATOM 749 CD LYS A 49 5.558 -10.061 9.242 1.00 1.00 C ATOM 750 CE LYS A 49 5.006 -8.689 9.649 1.00 0.73 C ATOM 751 NZ LYS A 49 5.540 -8.227 10.948 1.00 0.87 N ATOM 0 H LYS A 49 5.732 -8.830 6.104 1.00 0.33 H new ATOM 0 HA LYS A 49 6.996 -7.699 8.328 1.00 0.36 H new ATOM 0 HB2 LYS A 49 7.035 -10.258 6.913 1.00 0.41 H new ATOM 0 HB3 LYS A 49 8.606 -9.850 7.573 1.00 0.41 H new ATOM 0 HG2 LYS A 49 7.416 -11.140 9.221 1.00 0.74 H new ATOM 0 HG3 LYS A 49 7.551 -9.496 9.814 1.00 0.74 H new ATOM 0 HD2 LYS A 49 5.081 -10.366 8.311 1.00 1.00 H new ATOM 0 HD3 LYS A 49 5.273 -10.790 10.000 1.00 1.00 H new ATOM 0 HE2 LYS A 49 5.252 -7.959 8.878 1.00 0.73 H new ATOM 0 HE3 LYS A 49 3.919 -8.740 9.704 1.00 0.73 H new ATOM 0 HZ1 LYS A 49 4.952 -7.449 11.308 1.00 0.87 H new ATOM 0 HZ2 LYS A 49 5.528 -9.014 11.628 1.00 0.87 H new ATOM 0 HZ3 LYS A 49 6.517 -7.893 10.823 1.00 0.87 H new ATOM 765 N GLU A 50 8.862 -7.750 5.585 1.00 0.39 N ATOM 766 CA GLU A 50 10.035 -7.131 4.984 1.00 0.46 C ATOM 767 C GLU A 50 9.681 -5.719 4.525 1.00 0.47 C ATOM 768 O GLU A 50 10.233 -4.726 4.994 1.00 0.54 O ATOM 769 CB GLU A 50 10.525 -7.978 3.796 1.00 0.55 C ATOM 770 CG GLU A 50 11.424 -9.135 4.243 1.00 1.47 C ATOM 771 CD GLU A 50 12.787 -8.630 4.723 1.00 1.47 C ATOM 772 OE1 GLU A 50 12.895 -8.345 5.935 1.00 2.34 O ATOM 773 OE2 GLU A 50 13.697 -8.535 3.870 1.00 2.08 O ATOM 0 H GLU A 50 8.339 -8.368 4.964 1.00 0.39 H new ATOM 0 HA GLU A 50 10.837 -7.075 5.720 1.00 0.46 H new ATOM 0 HB2 GLU A 50 9.666 -8.375 3.256 1.00 0.55 H new ATOM 0 HB3 GLU A 50 11.073 -7.342 3.100 1.00 0.55 H new ATOM 0 HG2 GLU A 50 10.936 -9.688 5.046 1.00 1.47 H new ATOM 0 HG3 GLU A 50 11.563 -9.831 3.415 1.00 1.47 H new ATOM 780 N GLU A 51 8.767 -5.622 3.562 1.00 0.41 N ATOM 781 CA GLU A 51 8.580 -4.386 2.821 1.00 0.38 C ATOM 782 C GLU A 51 7.848 -3.348 3.658 1.00 0.35 C ATOM 783 O GLU A 51 8.000 -2.139 3.454 1.00 0.38 O ATOM 784 CB GLU A 51 7.823 -4.671 1.524 1.00 0.35 C ATOM 785 CG GLU A 51 8.412 -5.831 0.704 1.00 0.59 C ATOM 786 CD GLU A 51 9.860 -5.623 0.268 1.00 1.32 C ATOM 787 OE1 GLU A 51 10.449 -4.588 0.641 1.00 2.82 O ATOM 788 OE2 GLU A 51 10.335 -6.488 -0.500 1.00 2.00 O ATOM 0 H GLU A 51 8.149 -6.383 3.281 1.00 0.41 H new ATOM 0 HA GLU A 51 9.560 -3.976 2.576 1.00 0.38 H new ATOM 0 HB2 GLU A 51 6.784 -4.898 1.763 1.00 0.35 H new ATOM 0 HB3 GLU A 51 7.819 -3.770 0.911 1.00 0.35 H new ATOM 0 HG2 GLU A 51 8.351 -6.745 1.294 1.00 0.59 H new ATOM 0 HG3 GLU A 51 7.796 -5.982 -0.183 1.00 0.59 H new ATOM 795 N GLY A 52 7.083 -3.807 4.646 1.00 0.33 N ATOM 796 CA GLY A 52 6.503 -2.988 5.681 1.00 0.33 C ATOM 797 C GLY A 52 7.539 -2.503 6.694 1.00 0.35 C ATOM 798 O GLY A 52 7.293 -2.495 7.895 1.00 0.34 O ATOM 0 H GLY A 52 6.848 -4.795 4.742 1.00 0.33 H new ATOM 0 HA2 GLY A 52 6.013 -2.127 5.226 1.00 0.33 H new ATOM 0 HA3 GLY A 52 5.731 -3.557 6.200 1.00 0.33 H new ATOM 802 N SER A 53 8.688 -2.026 6.224 1.00 0.43 N ATOM 803 CA SER A 53 9.476 -1.035 6.929 1.00 0.59 C ATOM 804 C SER A 53 10.298 -0.238 5.916 1.00 0.60 C ATOM 805 O SER A 53 11.407 0.186 6.236 1.00 0.74 O ATOM 806 CB SER A 53 10.350 -1.734 7.979 1.00 0.75 C ATOM 807 OG SER A 53 10.995 -0.781 8.805 1.00 2.32 O ATOM 0 H SER A 53 9.096 -2.322 5.337 1.00 0.43 H new ATOM 0 HA SER A 53 8.834 -0.331 7.459 1.00 0.59 H new ATOM 0 HB2 SER A 53 9.735 -2.396 8.589 1.00 0.75 H new ATOM 0 HB3 SER A 53 11.095 -2.357 7.484 1.00 0.75 H new ATOM 0 HG SER A 53 11.376 -0.070 8.248 1.00 2.32 H new ATOM 813 N ASN A 54 9.763 -0.031 4.706 1.00 0.50 N ATOM 814 CA ASN A 54 10.545 0.493 3.593 1.00 0.51 C ATOM 815 C ASN A 54 9.800 1.604 2.870 1.00 0.54 C ATOM 816 O ASN A 54 10.371 2.647 2.570 1.00 0.69 O ATOM 817 CB ASN A 54 10.904 -0.661 2.631 1.00 0.54 C ATOM 818 CG ASN A 54 12.360 -0.635 2.184 1.00 0.61 C ATOM 819 OD1 ASN A 54 13.164 0.158 2.656 1.00 1.36 O ATOM 820 ND2 ASN A 54 12.737 -1.525 1.278 1.00 1.58 N ATOM 0 H ASN A 54 8.787 -0.221 4.478 1.00 0.50 H new ATOM 0 HA ASN A 54 11.466 0.929 3.981 1.00 0.51 H new ATOM 0 HB2 ASN A 54 10.698 -1.612 3.121 1.00 0.54 H new ATOM 0 HB3 ASN A 54 10.260 -0.608 1.753 1.00 0.54 H new ATOM 0 HD21 ASN A 54 13.708 -1.555 0.966 1.00 1.58 H new ATOM 0 HD22 ASN A 54 12.057 -2.180 0.893 1.00 1.58 H new ATOM 827 N LEU A 55 8.512 1.394 2.590 1.00 0.46 N ATOM 828 CA LEU A 55 7.718 2.370 1.847 1.00 0.51 C ATOM 829 C LEU A 55 7.669 3.714 2.574 1.00 0.56 C ATOM 830 O LEU A 55 7.627 4.768 1.946 1.00 0.67 O ATOM 831 CB LEU A 55 6.292 1.849 1.616 1.00 0.48 C ATOM 832 CG LEU A 55 6.244 0.443 1.005 1.00 0.44 C ATOM 833 CD1 LEU A 55 4.804 0.130 0.588 1.00 0.47 C ATOM 834 CD2 LEU A 55 7.202 0.332 -0.185 1.00 0.46 C ATOM 0 H LEU A 55 7.999 0.557 2.867 1.00 0.46 H new ATOM 0 HA LEU A 55 8.201 2.518 0.881 1.00 0.51 H new ATOM 0 HB2 LEU A 55 5.758 1.842 2.566 1.00 0.48 H new ATOM 0 HB3 LEU A 55 5.764 2.540 0.959 1.00 0.48 H new ATOM 0 HG LEU A 55 6.567 -0.287 1.747 1.00 0.44 H new ATOM 0 HD11 LEU A 55 4.760 -0.868 0.152 1.00 0.47 H new ATOM 0 HD12 LEU A 55 4.154 0.173 1.462 1.00 0.47 H new ATOM 0 HD13 LEU A 55 4.471 0.862 -0.148 1.00 0.47 H new ATOM 0 HD21 LEU A 55 7.150 -0.674 -0.601 1.00 0.46 H new ATOM 0 HD22 LEU A 55 6.919 1.056 -0.949 1.00 0.46 H new ATOM 0 HD23 LEU A 55 8.220 0.535 0.147 1.00 0.46 H new ATOM 846 N THR A 56 7.600 3.659 3.903 1.00 0.53 N ATOM 847 CA THR A 56 7.500 4.801 4.805 1.00 0.55 C ATOM 848 C THR A 56 7.404 4.245 6.230 1.00 0.48 C ATOM 849 O THR A 56 7.252 3.035 6.412 1.00 0.40 O ATOM 850 CB THR A 56 6.329 5.737 4.420 1.00 0.61 C ATOM 851 OG1 THR A 56 5.967 6.592 5.489 1.00 0.69 O ATOM 852 CG2 THR A 56 5.066 4.994 3.993 1.00 0.55 C ATOM 0 H THR A 56 7.613 2.770 4.404 1.00 0.53 H new ATOM 0 HA THR A 56 8.382 5.437 4.731 1.00 0.55 H new ATOM 0 HB THR A 56 6.711 6.307 3.573 1.00 0.61 H new ATOM 0 HG1 THR A 56 5.226 7.170 5.210 1.00 0.69 H new ATOM 0 HG21 THR A 56 4.289 5.714 3.738 1.00 0.55 H new ATOM 0 HG22 THR A 56 5.285 4.374 3.124 1.00 0.55 H new ATOM 0 HG23 THR A 56 4.721 4.362 4.812 1.00 0.55 H new ATOM 860 N SER A 57 7.443 5.106 7.249 1.00 0.53 N ATOM 861 CA SER A 57 7.133 4.722 8.618 1.00 0.49 C ATOM 862 C SER A 57 5.688 4.234 8.729 1.00 0.45 C ATOM 863 O SER A 57 5.415 3.291 9.467 1.00 0.41 O ATOM 864 CB SER A 57 7.384 5.905 9.553 1.00 0.55 C ATOM 865 OG SER A 57 8.685 6.405 9.324 1.00 0.93 O ATOM 0 H SER A 57 7.691 6.090 7.143 1.00 0.53 H new ATOM 0 HA SER A 57 7.784 3.898 8.912 1.00 0.49 H new ATOM 0 HB2 SER A 57 6.644 6.686 9.378 1.00 0.55 H new ATOM 0 HB3 SER A 57 7.278 5.593 10.592 1.00 0.55 H new ATOM 0 HG SER A 57 8.853 7.165 9.919 1.00 0.93 H new ATOM 871 N TYR A 58 4.761 4.821 7.962 1.00 0.51 N ATOM 872 CA TYR A 58 3.387 4.314 7.877 1.00 0.51 C ATOM 873 C TYR A 58 3.313 2.969 7.146 1.00 0.47 C ATOM 874 O TYR A 58 2.270 2.324 7.123 1.00 0.66 O ATOM 875 CB TYR A 58 2.471 5.337 7.182 1.00 0.67 C ATOM 876 CG TYR A 58 1.673 6.232 8.108 1.00 0.68 C ATOM 877 CD1 TYR A 58 0.981 5.666 9.190 1.00 0.70 C ATOM 878 CD2 TYR A 58 1.541 7.608 7.845 1.00 0.81 C ATOM 879 CE1 TYR A 58 0.202 6.460 10.042 1.00 0.87 C ATOM 880 CE2 TYR A 58 0.747 8.415 8.683 1.00 0.97 C ATOM 881 CZ TYR A 58 0.077 7.841 9.793 1.00 1.01 C ATOM 882 OH TYR A 58 -0.698 8.605 10.613 1.00 1.23 O ATOM 0 H TYR A 58 4.938 5.648 7.391 1.00 0.51 H new ATOM 0 HA TYR A 58 3.043 4.158 8.899 1.00 0.51 H new ATOM 0 HB2 TYR A 58 3.083 5.966 6.535 1.00 0.67 H new ATOM 0 HB3 TYR A 58 1.776 4.798 6.538 1.00 0.67 H new ATOM 0 HD1 TYR A 58 1.050 4.603 9.368 1.00 0.70 H new ATOM 0 HD2 TYR A 58 2.049 8.046 6.999 1.00 0.81 H new ATOM 0 HE1 TYR A 58 -0.301 6.015 10.887 1.00 0.87 H new ATOM 0 HE2 TYR A 58 0.649 9.471 8.480 1.00 0.97 H new ATOM 0 HH TYR A 58 -0.679 9.536 10.307 1.00 1.23 H new ATOM 892 N GLY A 59 4.420 2.524 6.554 1.00 0.38 N ATOM 893 CA GLY A 59 4.545 1.193 6.005 1.00 0.34 C ATOM 894 C GLY A 59 4.849 0.185 7.103 1.00 0.35 C ATOM 895 O GLY A 59 4.671 -1.004 6.880 1.00 0.45 O ATOM 0 H GLY A 59 5.260 3.092 6.445 1.00 0.38 H new ATOM 0 HA2 GLY A 59 3.622 0.916 5.496 1.00 0.34 H new ATOM 0 HA3 GLY A 59 5.339 1.175 5.258 1.00 0.34 H new ATOM 899 N ARG A 60 5.321 0.631 8.272 1.00 0.31 N ATOM 900 CA ARG A 60 5.722 -0.249 9.361 1.00 0.32 C ATOM 901 C ARG A 60 4.708 -0.301 10.490 1.00 0.36 C ATOM 902 O ARG A 60 4.791 -1.185 11.342 1.00 0.47 O ATOM 903 CB ARG A 60 7.081 0.214 9.897 1.00 0.39 C ATOM 904 CG ARG A 60 7.784 -0.839 10.770 1.00 0.45 C ATOM 905 CD ARG A 60 7.643 -0.514 12.264 1.00 1.51 C ATOM 906 NE ARG A 60 8.200 -1.578 13.112 1.00 1.43 N ATOM 907 CZ ARG A 60 9.476 -1.675 13.505 1.00 1.42 C ATOM 908 NH1 ARG A 60 10.385 -0.815 13.043 1.00 2.45 N ATOM 909 NH2 ARG A 60 9.840 -2.629 14.363 1.00 1.59 N ATOM 0 H ARG A 60 5.434 1.622 8.485 1.00 0.31 H new ATOM 0 HA ARG A 60 5.787 -1.261 8.960 1.00 0.32 H new ATOM 0 HB2 ARG A 60 7.727 0.469 9.057 1.00 0.39 H new ATOM 0 HB3 ARG A 60 6.942 1.125 10.480 1.00 0.39 H new ATOM 0 HG2 ARG A 60 7.360 -1.823 10.569 1.00 0.45 H new ATOM 0 HG3 ARG A 60 8.840 -0.887 10.505 1.00 0.45 H new ATOM 0 HD2 ARG A 60 8.151 0.426 12.480 1.00 1.51 H new ATOM 0 HD3 ARG A 60 6.590 -0.371 12.506 1.00 1.51 H new ATOM 0 HE ARG A 60 7.559 -2.305 13.428 1.00 1.43 H new ATOM 0 HH11 ARG A 60 10.108 -0.082 12.390 1.00 2.45 H new ATOM 0 HH12 ARG A 60 11.357 -0.890 13.343 1.00 2.45 H new ATOM 0 HH21 ARG A 60 9.146 -3.285 14.720 1.00 1.59 H new ATOM 0 HH22 ARG A 60 10.812 -2.702 14.662 1.00 1.59 H new ATOM 923 N THR A 61 3.788 0.660 10.535 1.00 0.35 N ATOM 924 CA THR A 61 2.644 0.601 11.432 1.00 0.44 C ATOM 925 C THR A 61 1.758 -0.593 11.035 1.00 0.52 C ATOM 926 O THR A 61 2.218 -1.525 10.384 1.00 0.89 O ATOM 927 CB THR A 61 1.906 1.950 11.397 1.00 0.47 C ATOM 928 OG1 THR A 61 1.570 2.290 10.082 1.00 0.77 O ATOM 929 CG2 THR A 61 2.756 3.079 11.963 1.00 0.74 C ATOM 0 H THR A 61 3.817 1.497 9.952 1.00 0.35 H new ATOM 0 HA THR A 61 2.954 0.438 12.464 1.00 0.44 H new ATOM 0 HB THR A 61 1.012 1.829 12.008 1.00 0.47 H new ATOM 0 HG1 THR A 61 0.718 2.774 10.077 1.00 0.77 H new ATOM 0 HG21 THR A 61 2.196 4.013 11.919 1.00 0.74 H new ATOM 0 HG22 THR A 61 3.012 2.858 12.999 1.00 0.74 H new ATOM 0 HG23 THR A 61 3.670 3.176 11.377 1.00 0.74 H new ATOM 937 N ASN A 62 0.491 -0.623 11.454 1.00 0.47 N ATOM 938 CA ASN A 62 -0.372 -1.762 11.164 1.00 0.48 C ATOM 939 C ASN A 62 -0.354 -2.098 9.671 1.00 0.43 C ATOM 940 O ASN A 62 -0.303 -1.211 8.826 1.00 0.44 O ATOM 941 CB ASN A 62 -1.800 -1.477 11.645 1.00 0.56 C ATOM 942 CG ASN A 62 -1.924 -1.757 13.135 1.00 0.79 C ATOM 943 OD1 ASN A 62 -1.951 -2.909 13.542 1.00 1.57 O ATOM 944 ND2 ASN A 62 -1.976 -0.729 13.973 1.00 1.95 N ATOM 0 H ASN A 62 0.046 0.122 11.990 1.00 0.47 H new ATOM 0 HA ASN A 62 0.009 -2.630 11.702 1.00 0.48 H new ATOM 0 HB2 ASN A 62 -2.059 -0.438 11.441 1.00 0.56 H new ATOM 0 HB3 ASN A 62 -2.507 -2.096 11.092 1.00 0.56 H new ATOM 0 HD21 ASN A 62 -2.040 -0.893 14.978 1.00 1.95 H new ATOM 0 HD22 ASN A 62 -1.952 0.225 13.612 1.00 1.95 H new ATOM 951 N GLU A 63 -0.455 -3.386 9.344 1.00 0.45 N ATOM 952 CA GLU A 63 -0.407 -3.892 7.975 1.00 0.44 C ATOM 953 C GLU A 63 -1.539 -3.310 7.106 1.00 0.49 C ATOM 954 O GLU A 63 -1.466 -3.290 5.876 1.00 0.68 O ATOM 955 CB GLU A 63 -0.432 -5.419 8.062 1.00 0.48 C ATOM 956 CG GLU A 63 -0.235 -6.126 6.715 1.00 0.81 C ATOM 957 CD GLU A 63 0.221 -7.580 6.882 1.00 1.85 C ATOM 958 OE1 GLU A 63 0.047 -8.102 8.002 1.00 2.95 O ATOM 959 OE2 GLU A 63 0.770 -8.149 5.911 1.00 2.83 O ATOM 0 H GLU A 63 -0.575 -4.122 10.040 1.00 0.45 H new ATOM 0 HA GLU A 63 0.506 -3.573 7.473 1.00 0.44 H new ATOM 0 HB2 GLU A 63 0.348 -5.746 8.749 1.00 0.48 H new ATOM 0 HB3 GLU A 63 -1.385 -5.732 8.489 1.00 0.48 H new ATOM 0 HG2 GLU A 63 -1.170 -6.103 6.155 1.00 0.81 H new ATOM 0 HG3 GLU A 63 0.503 -5.582 6.126 1.00 0.81 H new ATOM 966 N ALA A 64 -2.580 -2.797 7.766 1.00 0.41 N ATOM 967 CA ALA A 64 -3.645 -1.995 7.189 1.00 0.38 C ATOM 968 C ALA A 64 -3.119 -0.700 6.578 1.00 0.38 C ATOM 969 O ALA A 64 -3.483 -0.318 5.469 1.00 0.47 O ATOM 970 CB ALA A 64 -4.683 -1.737 8.279 1.00 0.40 C ATOM 0 H ALA A 64 -2.703 -2.941 8.768 1.00 0.41 H new ATOM 0 HA ALA A 64 -4.108 -2.536 6.364 1.00 0.38 H new ATOM 0 HB1 ALA A 64 -5.496 -1.135 7.872 1.00 0.40 H new ATOM 0 HB2 ALA A 64 -5.079 -2.687 8.637 1.00 0.40 H new ATOM 0 HB3 ALA A 64 -4.216 -1.204 9.107 1.00 0.40 H new ATOM 976 N GLU A 65 -2.284 0.017 7.320 1.00 0.37 N ATOM 977 CA GLU A 65 -1.676 1.244 6.846 1.00 0.36 C ATOM 978 C GLU A 65 -0.651 0.962 5.774 1.00 0.32 C ATOM 979 O GLU A 65 -0.618 1.666 4.777 1.00 0.35 O ATOM 980 CB GLU A 65 -1.001 1.971 7.987 1.00 0.39 C ATOM 981 CG GLU A 65 -2.036 2.199 9.078 1.00 0.47 C ATOM 982 CD GLU A 65 -1.775 3.568 9.666 1.00 0.71 C ATOM 983 OE1 GLU A 65 -2.307 4.529 9.052 1.00 1.70 O ATOM 984 OE2 GLU A 65 -0.967 3.613 10.623 1.00 1.70 O ATOM 0 H GLU A 65 -2.012 -0.241 8.269 1.00 0.37 H new ATOM 0 HA GLU A 65 -2.469 1.865 6.429 1.00 0.36 H new ATOM 0 HB2 GLU A 65 -0.166 1.385 8.371 1.00 0.39 H new ATOM 0 HB3 GLU A 65 -0.593 2.922 7.644 1.00 0.39 H new ATOM 0 HG2 GLU A 65 -3.045 2.142 8.669 1.00 0.47 H new ATOM 0 HG3 GLU A 65 -1.960 1.430 9.847 1.00 0.47 H new ATOM 991 N PHE A 66 0.162 -0.072 5.963 1.00 0.28 N ATOM 992 CA PHE A 66 1.083 -0.558 4.954 1.00 0.27 C ATOM 993 C PHE A 66 0.393 -0.668 3.593 1.00 0.24 C ATOM 994 O PHE A 66 0.859 -0.098 2.607 1.00 0.23 O ATOM 995 CB PHE A 66 1.636 -1.888 5.455 1.00 0.36 C ATOM 996 CG PHE A 66 2.412 -2.676 4.437 1.00 0.32 C ATOM 997 CD1 PHE A 66 3.720 -2.292 4.108 1.00 0.30 C ATOM 998 CD2 PHE A 66 1.836 -3.808 3.838 1.00 0.33 C ATOM 999 CE1 PHE A 66 4.440 -3.013 3.151 1.00 0.29 C ATOM 1000 CE2 PHE A 66 2.579 -4.566 2.924 1.00 0.33 C ATOM 1001 CZ PHE A 66 3.889 -4.172 2.591 1.00 0.31 C ATOM 0 H PHE A 66 0.197 -0.600 6.835 1.00 0.28 H new ATOM 0 HA PHE A 66 1.909 0.137 4.800 1.00 0.27 H new ATOM 0 HB2 PHE A 66 2.281 -1.696 6.313 1.00 0.36 H new ATOM 0 HB3 PHE A 66 0.806 -2.499 5.810 1.00 0.36 H new ATOM 0 HD1 PHE A 66 4.171 -1.439 4.594 1.00 0.30 H new ATOM 0 HD2 PHE A 66 0.823 -4.093 4.081 1.00 0.33 H new ATOM 0 HE1 PHE A 66 5.419 -2.677 2.844 1.00 0.29 H new ATOM 0 HE2 PHE A 66 2.149 -5.450 2.476 1.00 0.33 H new ATOM 0 HZ PHE A 66 4.471 -4.766 1.901 1.00 0.31 H new ATOM 1011 N PHE A 67 -0.738 -1.370 3.537 1.00 0.29 N ATOM 1012 CA PHE A 67 -1.511 -1.474 2.310 1.00 0.31 C ATOM 1013 C PHE A 67 -2.065 -0.112 1.874 1.00 0.27 C ATOM 1014 O PHE A 67 -2.085 0.199 0.685 1.00 0.31 O ATOM 1015 CB PHE A 67 -2.645 -2.476 2.522 1.00 0.41 C ATOM 1016 CG PHE A 67 -3.603 -2.551 1.355 1.00 0.50 C ATOM 1017 CD1 PHE A 67 -3.287 -3.336 0.232 1.00 0.79 C ATOM 1018 CD2 PHE A 67 -4.788 -1.795 1.375 1.00 0.42 C ATOM 1019 CE1 PHE A 67 -4.159 -3.364 -0.869 1.00 0.97 C ATOM 1020 CE2 PHE A 67 -5.673 -1.860 0.284 1.00 0.59 C ATOM 1021 CZ PHE A 67 -5.360 -2.641 -0.839 1.00 0.85 C ATOM 0 H PHE A 67 -1.136 -1.874 4.330 1.00 0.29 H new ATOM 0 HA PHE A 67 -0.857 -1.822 1.511 1.00 0.31 H new ATOM 0 HB2 PHE A 67 -2.219 -3.464 2.698 1.00 0.41 H new ATOM 0 HB3 PHE A 67 -3.198 -2.203 3.420 1.00 0.41 H new ATOM 0 HD1 PHE A 67 -2.376 -3.916 0.216 1.00 0.79 H new ATOM 0 HD2 PHE A 67 -5.018 -1.168 2.224 1.00 0.42 H new ATOM 0 HE1 PHE A 67 -3.903 -3.945 -1.743 1.00 0.97 H new ATOM 0 HE2 PHE A 67 -6.599 -1.305 0.311 1.00 0.59 H new ATOM 0 HZ PHE A 67 -6.041 -2.685 -1.676 1.00 0.85 H new ATOM 1031 N ALA A 68 -2.555 0.705 2.806 1.00 0.24 N ATOM 1032 CA ALA A 68 -3.197 1.966 2.472 1.00 0.24 C ATOM 1033 C ALA A 68 -2.225 2.912 1.749 1.00 0.23 C ATOM 1034 O ALA A 68 -2.528 3.418 0.668 1.00 0.25 O ATOM 1035 CB ALA A 68 -3.759 2.549 3.766 1.00 0.26 C ATOM 0 H ALA A 68 -2.516 0.509 3.806 1.00 0.24 H new ATOM 0 HA ALA A 68 -4.015 1.815 1.768 1.00 0.24 H new ATOM 0 HB1 ALA A 68 -4.250 3.499 3.554 1.00 0.26 H new ATOM 0 HB2 ALA A 68 -4.482 1.855 4.194 1.00 0.26 H new ATOM 0 HB3 ALA A 68 -2.947 2.710 4.475 1.00 0.26 H new ATOM 1041 N GLU A 69 -1.036 3.111 2.319 1.00 0.24 N ATOM 1042 CA GLU A 69 0.091 3.772 1.675 1.00 0.27 C ATOM 1043 C GLU A 69 0.402 3.113 0.340 1.00 0.32 C ATOM 1044 O GLU A 69 0.656 3.810 -0.638 1.00 0.33 O ATOM 1045 CB GLU A 69 1.363 3.706 2.542 1.00 0.56 C ATOM 1046 CG GLU A 69 1.333 4.497 3.852 1.00 1.32 C ATOM 1047 CD GLU A 69 1.303 6.009 3.630 1.00 3.07 C ATOM 1048 OE1 GLU A 69 0.411 6.472 2.886 1.00 4.17 O ATOM 1049 OE2 GLU A 69 2.069 6.761 4.275 1.00 4.12 O ATOM 0 H GLU A 69 -0.828 2.806 3.270 1.00 0.24 H new ATOM 0 HA GLU A 69 -0.196 4.814 1.533 1.00 0.27 H new ATOM 0 HB2 GLU A 69 1.562 2.661 2.778 1.00 0.56 H new ATOM 0 HB3 GLU A 69 2.202 4.064 1.946 1.00 0.56 H new ATOM 0 HG2 GLU A 69 0.457 4.202 4.430 1.00 1.32 H new ATOM 0 HG3 GLU A 69 2.209 4.239 4.447 1.00 1.32 H new ATOM 1056 N ALA A 70 0.407 1.781 0.274 1.00 0.37 N ATOM 1057 CA ALA A 70 0.687 1.110 -0.984 1.00 0.45 C ATOM 1058 C ALA A 70 -0.283 1.589 -2.066 1.00 0.45 C ATOM 1059 O ALA A 70 0.149 1.822 -3.189 1.00 0.51 O ATOM 1060 CB ALA A 70 0.677 -0.410 -0.818 1.00 0.53 C ATOM 0 H ALA A 70 0.224 1.161 1.063 1.00 0.37 H new ATOM 0 HA ALA A 70 1.694 1.375 -1.307 1.00 0.45 H new ATOM 0 HB1 ALA A 70 0.890 -0.882 -1.777 1.00 0.53 H new ATOM 0 HB2 ALA A 70 1.437 -0.702 -0.093 1.00 0.53 H new ATOM 0 HB3 ALA A 70 -0.303 -0.731 -0.465 1.00 0.53 H new ATOM 1066 N PHE A 71 -1.566 1.790 -1.750 1.00 0.42 N ATOM 1067 CA PHE A 71 -2.523 2.342 -2.703 1.00 0.45 C ATOM 1068 C PHE A 71 -2.159 3.782 -3.071 1.00 0.43 C ATOM 1069 O PHE A 71 -2.088 4.100 -4.259 1.00 0.45 O ATOM 1070 CB PHE A 71 -3.956 2.241 -2.164 1.00 0.48 C ATOM 1071 CG PHE A 71 -5.001 2.114 -3.261 1.00 0.78 C ATOM 1072 CD1 PHE A 71 -5.349 3.231 -4.043 1.00 1.65 C ATOM 1073 CD2 PHE A 71 -5.605 0.869 -3.523 1.00 1.91 C ATOM 1074 CE1 PHE A 71 -6.276 3.102 -5.093 1.00 1.96 C ATOM 1075 CE2 PHE A 71 -6.533 0.740 -4.572 1.00 2.28 C ATOM 1076 CZ PHE A 71 -6.867 1.855 -5.359 1.00 1.81 C ATOM 0 H PHE A 71 -1.964 1.576 -0.835 1.00 0.42 H new ATOM 0 HA PHE A 71 -2.475 1.748 -3.616 1.00 0.45 H new ATOM 0 HB2 PHE A 71 -4.028 1.379 -1.501 1.00 0.48 H new ATOM 0 HB3 PHE A 71 -4.174 3.124 -1.563 1.00 0.48 H new ATOM 0 HD1 PHE A 71 -4.902 4.192 -3.836 1.00 1.65 H new ATOM 0 HD2 PHE A 71 -5.355 0.011 -2.917 1.00 1.91 H new ATOM 0 HE1 PHE A 71 -6.534 3.961 -5.695 1.00 1.96 H new ATOM 0 HE2 PHE A 71 -6.990 -0.218 -4.773 1.00 2.28 H new ATOM 0 HZ PHE A 71 -7.577 1.754 -6.167 1.00 1.81 H new ATOM 1086 N ARG A 72 -1.943 4.664 -2.082 1.00 0.41 N ATOM 1087 CA ARG A 72 -1.529 6.056 -2.303 1.00 0.43 C ATOM 1088 C ARG A 72 -0.430 6.128 -3.370 1.00 0.49 C ATOM 1089 O ARG A 72 -0.577 6.823 -4.372 1.00 0.63 O ATOM 1090 CB ARG A 72 -1.082 6.676 -0.969 1.00 0.37 C ATOM 1091 CG ARG A 72 -0.275 7.974 -1.127 1.00 0.45 C ATOM 1092 CD ARG A 72 0.061 8.532 0.257 1.00 0.71 C ATOM 1093 NE ARG A 72 1.362 9.224 0.288 1.00 0.77 N ATOM 1094 CZ ARG A 72 2.135 9.338 1.379 1.00 1.28 C ATOM 1095 NH1 ARG A 72 1.725 8.831 2.534 1.00 2.49 N ATOM 1096 NH2 ARG A 72 3.317 9.950 1.314 1.00 1.50 N ATOM 0 H ARG A 72 -2.053 4.426 -1.096 1.00 0.41 H new ATOM 0 HA ARG A 72 -2.373 6.635 -2.678 1.00 0.43 H new ATOM 0 HB2 ARG A 72 -1.963 6.879 -0.360 1.00 0.37 H new ATOM 0 HB3 ARG A 72 -0.479 5.949 -0.425 1.00 0.37 H new ATOM 0 HG2 ARG A 72 0.641 7.781 -1.686 1.00 0.45 H new ATOM 0 HG3 ARG A 72 -0.848 8.705 -1.697 1.00 0.45 H new ATOM 0 HD2 ARG A 72 -0.722 9.224 0.566 1.00 0.71 H new ATOM 0 HD3 ARG A 72 0.070 7.717 0.981 1.00 0.71 H new ATOM 0 HE ARG A 72 1.698 9.645 -0.578 1.00 0.77 H new ATOM 0 HH11 ARG A 72 0.824 8.356 2.591 1.00 2.49 H new ATOM 0 HH12 ARG A 72 2.310 8.916 3.365 1.00 2.49 H new ATOM 0 HH21 ARG A 72 3.643 10.338 0.428 1.00 1.50 H new ATOM 0 HH22 ARG A 72 3.896 10.031 2.150 1.00 1.50 H new ATOM 1110 N LEU A 73 0.667 5.415 -3.138 1.00 0.43 N ATOM 1111 CA LEU A 73 1.823 5.332 -4.012 1.00 0.48 C ATOM 1112 C LEU A 73 1.406 4.783 -5.368 1.00 0.72 C ATOM 1113 O LEU A 73 1.691 5.418 -6.374 1.00 1.16 O ATOM 1114 CB LEU A 73 2.882 4.473 -3.331 1.00 0.52 C ATOM 1115 CG LEU A 73 3.608 5.124 -2.127 1.00 0.43 C ATOM 1116 CD1 LEU A 73 4.943 5.757 -2.531 1.00 0.62 C ATOM 1117 CD2 LEU A 73 2.872 6.238 -1.377 1.00 0.33 C ATOM 0 H LEU A 73 0.776 4.853 -2.293 1.00 0.43 H new ATOM 0 HA LEU A 73 2.250 6.319 -4.191 1.00 0.48 H new ATOM 0 HB2 LEU A 73 2.411 3.551 -2.991 1.00 0.52 H new ATOM 0 HB3 LEU A 73 3.629 4.194 -4.074 1.00 0.52 H new ATOM 0 HG LEU A 73 3.701 4.261 -1.467 1.00 0.43 H new ATOM 0 HD11 LEU A 73 5.415 6.201 -1.655 1.00 0.62 H new ATOM 0 HD12 LEU A 73 5.598 4.991 -2.947 1.00 0.62 H new ATOM 0 HD13 LEU A 73 4.767 6.530 -3.279 1.00 0.62 H new ATOM 0 HD21 LEU A 73 3.496 6.601 -0.560 1.00 0.33 H new ATOM 0 HD22 LEU A 73 2.658 7.058 -2.062 1.00 0.33 H new ATOM 0 HD23 LEU A 73 1.937 5.849 -0.974 1.00 0.33 H new ATOM 1129 N MET A 74 0.728 3.635 -5.419 1.00 0.51 N ATOM 1130 CA MET A 74 0.437 2.937 -6.668 1.00 0.61 C ATOM 1131 C MET A 74 -0.355 3.814 -7.641 1.00 0.77 C ATOM 1132 O MET A 74 -0.128 3.766 -8.848 1.00 0.93 O ATOM 1133 CB MET A 74 -0.288 1.608 -6.397 1.00 0.55 C ATOM 1134 CG MET A 74 0.024 0.570 -7.478 1.00 1.09 C ATOM 1135 SD MET A 74 -1.369 -0.033 -8.470 1.00 1.68 S ATOM 1136 CE MET A 74 -1.324 1.135 -9.852 1.00 2.67 C ATOM 0 H MET A 74 0.365 3.163 -4.591 1.00 0.51 H new ATOM 0 HA MET A 74 1.390 2.711 -7.146 1.00 0.61 H new ATOM 0 HB2 MET A 74 0.010 1.221 -5.423 1.00 0.55 H new ATOM 0 HB3 MET A 74 -1.363 1.780 -6.356 1.00 0.55 H new ATOM 0 HG2 MET A 74 0.762 0.999 -8.156 1.00 1.09 H new ATOM 0 HG3 MET A 74 0.494 -0.288 -6.998 1.00 1.09 H new ATOM 0 HE1 MET A 74 -1.795 0.684 -10.725 1.00 2.67 H new ATOM 0 HE2 MET A 74 -1.861 2.043 -9.579 1.00 2.67 H new ATOM 0 HE3 MET A 74 -0.289 1.383 -10.086 1.00 2.67 H new ATOM 1146 N HIS A 75 -1.287 4.623 -7.129 1.00 0.82 N ATOM 1147 CA HIS A 75 -2.095 5.494 -7.979 1.00 1.09 C ATOM 1148 C HIS A 75 -1.392 6.815 -8.263 1.00 1.17 C ATOM 1149 O HIS A 75 -1.912 7.594 -9.061 1.00 1.60 O ATOM 1150 CB HIS A 75 -3.483 5.777 -7.372 1.00 1.18 C ATOM 1151 CG HIS A 75 -3.494 6.926 -6.390 1.00 1.01 C ATOM 1152 ND1 HIS A 75 -3.290 8.266 -6.697 1.00 0.98 N ATOM 1153 CD2 HIS A 75 -3.508 6.796 -5.035 1.00 1.09 C ATOM 1154 CE1 HIS A 75 -3.106 8.922 -5.535 1.00 0.99 C ATOM 1155 NE2 HIS A 75 -3.270 8.054 -4.522 1.00 1.10 N ATOM 0 H HIS A 75 -1.498 4.691 -6.133 1.00 0.82 H new ATOM 0 HA HIS A 75 -2.230 4.954 -8.916 1.00 1.09 H new ATOM 0 HB2 HIS A 75 -4.185 5.992 -8.178 1.00 1.18 H new ATOM 0 HB3 HIS A 75 -3.840 4.878 -6.870 1.00 1.18 H new ATOM 0 HD1 HIS A 75 -3.281 8.677 -7.630 1.00 0.98 H new ATOM 0 HD2 HIS A 75 -3.673 5.888 -4.473 1.00 1.09 H new ATOM 0 HE1 HIS A 75 -2.867 9.970 -5.434 1.00 0.99 H new ATOM 1164 N SER A 76 -0.339 7.171 -7.521 1.00 0.92 N ATOM 1165 CA SER A 76 0.302 8.456 -7.661 1.00 1.00 C ATOM 1166 C SER A 76 0.717 8.577 -9.112 1.00 0.96 C ATOM 1167 O SER A 76 1.472 7.775 -9.644 1.00 0.98 O ATOM 1168 CB SER A 76 1.493 8.619 -6.714 1.00 1.13 C ATOM 1169 OG SER A 76 1.606 9.995 -6.410 1.00 2.34 O ATOM 0 H SER A 76 0.082 6.570 -6.813 1.00 0.92 H new ATOM 0 HA SER A 76 -0.387 9.254 -7.386 1.00 1.00 H new ATOM 0 HB2 SER A 76 1.343 8.036 -5.805 1.00 1.13 H new ATOM 0 HB3 SER A 76 2.407 8.253 -7.181 1.00 1.13 H new ATOM 0 HG SER A 76 2.423 10.149 -5.892 1.00 2.34 H new ATOM 1175 N THR A 77 0.142 9.555 -9.784 1.00 1.30 N ATOM 1176 CA THR A 77 0.387 9.821 -11.189 1.00 1.66 C ATOM 1177 C THR A 77 1.883 9.967 -11.466 1.00 1.52 C ATOM 1178 O THR A 77 2.376 9.585 -12.533 1.00 1.60 O ATOM 1179 CB THR A 77 -0.380 11.084 -11.567 1.00 2.25 C ATOM 1180 OG1 THR A 77 -0.459 11.966 -10.462 1.00 2.37 O ATOM 1181 CG2 THR A 77 -1.804 10.707 -11.975 1.00 2.66 C ATOM 0 H THR A 77 -0.523 10.201 -9.360 1.00 1.30 H new ATOM 0 HA THR A 77 0.041 8.986 -11.798 1.00 1.66 H new ATOM 0 HB THR A 77 0.143 11.572 -12.389 1.00 2.25 H new ATOM 0 HG1 THR A 77 -0.952 12.772 -10.721 1.00 2.37 H new ATOM 0 HG21 THR A 77 -2.355 11.607 -12.246 1.00 2.66 H new ATOM 0 HG22 THR A 77 -1.771 10.031 -12.829 1.00 2.66 H new ATOM 0 HG23 THR A 77 -2.303 10.213 -11.141 1.00 2.66 H new ATOM 1189 N ASP A 78 2.600 10.501 -10.478 1.00 1.38 N ATOM 1190 CA ASP A 78 4.045 10.425 -10.447 1.00 1.15 C ATOM 1191 C ASP A 78 4.501 8.966 -10.538 1.00 0.99 C ATOM 1192 O ASP A 78 4.422 8.183 -9.590 1.00 1.07 O ATOM 1193 CB ASP A 78 4.614 11.085 -9.195 1.00 1.28 C ATOM 1194 CG ASP A 78 6.126 10.889 -9.207 1.00 1.19 C ATOM 1195 OD1 ASP A 78 6.675 10.760 -10.328 1.00 1.95 O ATOM 1196 OD2 ASP A 78 6.711 10.766 -8.113 1.00 2.03 O ATOM 0 H ASP A 78 2.191 10.994 -9.684 1.00 1.38 H new ATOM 0 HA ASP A 78 4.427 10.970 -11.310 1.00 1.15 H new ATOM 0 HB2 ASP A 78 4.367 12.147 -9.178 1.00 1.28 H new ATOM 0 HB3 ASP A 78 4.179 10.642 -8.299 1.00 1.28 H new ATOM 1201 N HIS A 79 5.020 8.608 -11.709 1.00 0.85 N ATOM 1202 CA HIS A 79 5.519 7.270 -11.953 1.00 0.80 C ATOM 1203 C HIS A 79 6.698 6.973 -11.035 1.00 0.65 C ATOM 1204 O HIS A 79 6.901 5.813 -10.697 1.00 0.60 O ATOM 1205 CB HIS A 79 5.894 7.096 -13.425 1.00 0.93 C ATOM 1206 CG HIS A 79 4.699 7.100 -14.352 1.00 2.49 C ATOM 1207 ND1 HIS A 79 3.813 8.148 -14.560 1.00 3.64 N ATOM 1208 CD2 HIS A 79 4.332 6.067 -15.169 1.00 4.04 C ATOM 1209 CE1 HIS A 79 2.962 7.769 -15.531 1.00 5.27 C ATOM 1210 NE2 HIS A 79 3.247 6.505 -15.908 1.00 5.50 N ATOM 0 H HIS A 79 5.104 9.237 -12.507 1.00 0.85 H new ATOM 0 HA HIS A 79 4.731 6.552 -11.729 1.00 0.80 H new ATOM 0 HB2 HIS A 79 6.574 7.897 -13.717 1.00 0.93 H new ATOM 0 HB3 HIS A 79 6.436 6.158 -13.546 1.00 0.93 H new ATOM 0 HD1 HIS A 79 3.808 9.041 -14.067 1.00 3.64 H new ATOM 0 HD2 HIS A 79 4.799 5.095 -15.227 1.00 4.04 H new ATOM 0 HE1 HIS A 79 2.174 8.381 -15.944 1.00 5.27 H new ATOM 1219 N ALA A 80 7.475 7.980 -10.630 1.00 0.64 N ATOM 1220 CA ALA A 80 8.572 7.756 -9.712 1.00 0.63 C ATOM 1221 C ALA A 80 8.042 7.177 -8.412 1.00 0.66 C ATOM 1222 O ALA A 80 8.480 6.104 -8.028 1.00 0.71 O ATOM 1223 CB ALA A 80 9.326 9.047 -9.440 1.00 0.78 C ATOM 0 H ALA A 80 7.359 8.949 -10.926 1.00 0.64 H new ATOM 0 HA ALA A 80 9.265 7.049 -10.167 1.00 0.63 H new ATOM 0 HB1 ALA A 80 10.145 8.851 -8.748 1.00 0.78 H new ATOM 0 HB2 ALA A 80 9.727 9.438 -10.375 1.00 0.78 H new ATOM 0 HB3 ALA A 80 8.648 9.779 -9.002 1.00 0.78 H new ATOM 1229 N GLU A 81 7.106 7.856 -7.743 1.00 0.68 N ATOM 1230 CA GLU A 81 6.489 7.421 -6.494 1.00 0.73 C ATOM 1231 C GLU A 81 6.140 5.939 -6.551 1.00 0.62 C ATOM 1232 O GLU A 81 6.461 5.149 -5.662 1.00 0.57 O ATOM 1233 CB GLU A 81 5.231 8.266 -6.225 1.00 0.93 C ATOM 1234 CG GLU A 81 5.102 8.701 -4.764 1.00 1.52 C ATOM 1235 CD GLU A 81 5.021 10.216 -4.607 1.00 1.69 C ATOM 1236 OE1 GLU A 81 3.936 10.745 -4.938 1.00 2.78 O ATOM 1237 OE2 GLU A 81 6.011 10.798 -4.109 1.00 2.36 O ATOM 0 H GLU A 81 6.747 8.753 -8.070 1.00 0.68 H new ATOM 0 HA GLU A 81 7.197 7.564 -5.678 1.00 0.73 H new ATOM 0 HB2 GLU A 81 5.252 9.151 -6.861 1.00 0.93 H new ATOM 0 HB3 GLU A 81 4.348 7.692 -6.506 1.00 0.93 H new ATOM 0 HG2 GLU A 81 4.211 8.247 -4.331 1.00 1.52 H new ATOM 0 HG3 GLU A 81 5.957 8.326 -4.201 1.00 1.52 H new ATOM 1244 N ARG A 82 5.506 5.557 -7.653 1.00 0.62 N ATOM 1245 CA ARG A 82 5.059 4.190 -7.844 1.00 0.59 C ATOM 1246 C ARG A 82 6.259 3.250 -7.894 1.00 0.60 C ATOM 1247 O ARG A 82 6.333 2.270 -7.153 1.00 0.57 O ATOM 1248 CB ARG A 82 4.274 4.120 -9.150 1.00 0.56 C ATOM 1249 CG ARG A 82 2.957 4.859 -8.962 1.00 0.72 C ATOM 1250 CD ARG A 82 2.333 5.255 -10.289 1.00 0.83 C ATOM 1251 NE ARG A 82 2.326 4.184 -11.292 1.00 0.93 N ATOM 1252 CZ ARG A 82 1.646 4.273 -12.438 1.00 1.38 C ATOM 1253 NH1 ARG A 82 0.987 5.397 -12.724 1.00 2.29 N ATOM 1254 NH2 ARG A 82 1.631 3.247 -13.291 1.00 2.30 N ATOM 0 H ARG A 82 5.291 6.182 -8.430 1.00 0.62 H new ATOM 0 HA ARG A 82 4.423 3.883 -7.014 1.00 0.59 H new ATOM 0 HB2 ARG A 82 4.848 4.568 -9.961 1.00 0.56 H new ATOM 0 HB3 ARG A 82 4.090 3.082 -9.426 1.00 0.56 H new ATOM 0 HG2 ARG A 82 2.262 4.227 -8.409 1.00 0.72 H new ATOM 0 HG3 ARG A 82 3.125 5.752 -8.359 1.00 0.72 H new ATOM 0 HD2 ARG A 82 1.308 5.580 -10.113 1.00 0.83 H new ATOM 0 HD3 ARG A 82 2.874 6.111 -10.691 1.00 0.83 H new ATOM 0 HE ARG A 82 2.863 3.337 -11.106 1.00 0.93 H new ATOM 0 HH11 ARG A 82 1.005 6.179 -12.070 1.00 2.29 H new ATOM 0 HH12 ARG A 82 0.465 5.474 -13.597 1.00 2.29 H new ATOM 0 HH21 ARG A 82 2.140 2.391 -13.069 1.00 2.30 H new ATOM 0 HH22 ARG A 82 1.111 3.318 -14.165 1.00 2.30 H new ATOM 1268 N LEU A 83 7.210 3.540 -8.780 1.00 0.65 N ATOM 1269 CA LEU A 83 8.440 2.780 -8.887 1.00 0.65 C ATOM 1270 C LEU A 83 9.291 2.862 -7.625 1.00 0.59 C ATOM 1271 O LEU A 83 10.147 2.002 -7.452 1.00 0.53 O ATOM 1272 CB LEU A 83 9.273 3.186 -10.109 1.00 0.73 C ATOM 1273 CG LEU A 83 8.856 2.528 -11.435 1.00 0.80 C ATOM 1274 CD1 LEU A 83 8.359 1.089 -11.288 1.00 0.79 C ATOM 1275 CD2 LEU A 83 7.770 3.317 -12.162 1.00 0.86 C ATOM 0 H LEU A 83 7.143 4.312 -9.443 1.00 0.65 H new ATOM 0 HA LEU A 83 8.129 1.743 -9.016 1.00 0.65 H new ATOM 0 HB2 LEU A 83 9.215 4.268 -10.225 1.00 0.73 H new ATOM 0 HB3 LEU A 83 10.317 2.942 -9.914 1.00 0.73 H new ATOM 0 HG LEU A 83 9.778 2.523 -12.016 1.00 0.80 H new ATOM 0 HD11 LEU A 83 8.085 0.697 -12.267 1.00 0.79 H new ATOM 0 HD12 LEU A 83 9.149 0.473 -10.859 1.00 0.79 H new ATOM 0 HD13 LEU A 83 7.488 1.070 -10.633 1.00 0.79 H new ATOM 0 HD21 LEU A 83 7.512 2.810 -13.092 1.00 0.86 H new ATOM 0 HD22 LEU A 83 6.885 3.387 -11.529 1.00 0.86 H new ATOM 0 HD23 LEU A 83 8.136 4.319 -12.385 1.00 0.86 H new ATOM 1287 N LYS A 84 9.093 3.820 -6.716 1.00 0.62 N ATOM 1288 CA LYS A 84 9.755 3.726 -5.426 1.00 0.61 C ATOM 1289 C LYS A 84 9.178 2.528 -4.697 1.00 0.56 C ATOM 1290 O LYS A 84 9.959 1.735 -4.185 1.00 0.54 O ATOM 1291 CB LYS A 84 9.662 4.998 -4.569 1.00 0.63 C ATOM 1292 CG LYS A 84 10.831 5.973 -4.791 1.00 0.67 C ATOM 1293 CD LYS A 84 10.534 7.017 -5.874 1.00 0.94 C ATOM 1294 CE LYS A 84 11.570 8.146 -5.913 1.00 0.93 C ATOM 1295 NZ LYS A 84 11.607 8.935 -4.660 1.00 1.33 N ATOM 0 H LYS A 84 8.500 4.640 -6.847 1.00 0.62 H new ATOM 0 HA LYS A 84 10.823 3.604 -5.605 1.00 0.61 H new ATOM 0 HB2 LYS A 84 8.725 5.509 -4.792 1.00 0.63 H new ATOM 0 HB3 LYS A 84 9.629 4.716 -3.517 1.00 0.63 H new ATOM 0 HG2 LYS A 84 11.057 6.482 -3.854 1.00 0.67 H new ATOM 0 HG3 LYS A 84 11.721 5.409 -5.070 1.00 0.67 H new ATOM 0 HD2 LYS A 84 10.502 6.526 -6.846 1.00 0.94 H new ATOM 0 HD3 LYS A 84 9.546 7.443 -5.700 1.00 0.94 H new ATOM 0 HE2 LYS A 84 12.557 7.721 -6.099 1.00 0.93 H new ATOM 0 HE3 LYS A 84 11.346 8.810 -6.748 1.00 0.93 H new ATOM 0 HZ1 LYS A 84 12.125 9.822 -4.823 1.00 1.33 H new ATOM 0 HZ2 LYS A 84 10.636 9.152 -4.357 1.00 1.33 H new ATOM 0 HZ3 LYS A 84 12.086 8.386 -3.918 1.00 1.33 H new ATOM 1309 N VAL A 85 7.853 2.357 -4.662 1.00 0.56 N ATOM 1310 CA VAL A 85 7.292 1.150 -4.065 1.00 0.51 C ATOM 1311 C VAL A 85 7.867 -0.080 -4.751 1.00 0.43 C ATOM 1312 O VAL A 85 8.362 -0.939 -4.046 1.00 0.50 O ATOM 1313 CB VAL A 85 5.756 1.160 -4.020 1.00 0.60 C ATOM 1314 CG1 VAL A 85 5.140 -0.184 -3.606 1.00 0.61 C ATOM 1315 CG2 VAL A 85 5.303 2.163 -2.970 1.00 0.81 C ATOM 0 H VAL A 85 7.170 3.019 -5.029 1.00 0.56 H new ATOM 0 HA VAL A 85 7.591 1.118 -3.017 1.00 0.51 H new ATOM 0 HB VAL A 85 5.429 1.402 -5.031 1.00 0.60 H new ATOM 0 HG11 VAL A 85 4.053 -0.099 -3.597 1.00 0.61 H new ATOM 0 HG12 VAL A 85 5.438 -0.955 -4.317 1.00 0.61 H new ATOM 0 HG13 VAL A 85 5.491 -0.454 -2.610 1.00 0.61 H new ATOM 0 HG21 VAL A 85 4.214 2.179 -2.928 1.00 0.81 H new ATOM 0 HG22 VAL A 85 5.699 1.874 -1.996 1.00 0.81 H new ATOM 0 HG23 VAL A 85 5.671 3.155 -3.232 1.00 0.81 H new ATOM 1325 N GLN A 86 7.860 -0.204 -6.080 1.00 0.38 N ATOM 1326 CA GLN A 86 8.403 -1.427 -6.680 1.00 0.43 C ATOM 1327 C GLN A 86 9.871 -1.654 -6.309 1.00 0.47 C ATOM 1328 O GLN A 86 10.232 -2.706 -5.794 1.00 0.70 O ATOM 1329 CB GLN A 86 8.282 -1.413 -8.216 1.00 0.58 C ATOM 1330 CG GLN A 86 7.082 -2.210 -8.730 1.00 0.82 C ATOM 1331 CD GLN A 86 7.449 -3.088 -9.922 1.00 1.29 C ATOM 1332 OE1 GLN A 86 7.956 -2.608 -10.927 1.00 1.51 O ATOM 1333 NE2 GLN A 86 7.219 -4.393 -9.825 1.00 2.25 N ATOM 0 H GLN A 86 7.503 0.490 -6.736 1.00 0.38 H new ATOM 0 HA GLN A 86 7.804 -2.243 -6.275 1.00 0.43 H new ATOM 0 HB2 GLN A 86 8.199 -0.382 -8.559 1.00 0.58 H new ATOM 0 HB3 GLN A 86 9.195 -1.821 -8.650 1.00 0.58 H new ATOM 0 HG2 GLN A 86 6.690 -2.834 -7.927 1.00 0.82 H new ATOM 0 HG3 GLN A 86 6.286 -1.523 -9.017 1.00 0.82 H new ATOM 0 HE21 GLN A 86 6.796 -4.775 -8.979 1.00 2.25 H new ATOM 0 HE22 GLN A 86 7.466 -5.013 -10.596 1.00 2.25 H new ATOM 1342 N LYS A 87 10.738 -0.693 -6.612 1.00 0.36 N ATOM 1343 CA LYS A 87 12.173 -0.817 -6.412 1.00 0.45 C ATOM 1344 C LYS A 87 12.513 -1.123 -4.956 1.00 0.55 C ATOM 1345 O LYS A 87 13.457 -1.862 -4.697 1.00 0.85 O ATOM 1346 CB LYS A 87 12.854 0.466 -6.909 1.00 0.52 C ATOM 1347 CG LYS A 87 14.349 0.463 -6.573 1.00 0.78 C ATOM 1348 CD LYS A 87 15.089 1.613 -7.269 1.00 0.86 C ATOM 1349 CE LYS A 87 16.228 1.065 -8.138 1.00 2.03 C ATOM 1350 NZ LYS A 87 17.281 0.405 -7.333 1.00 2.47 N ATOM 0 H LYS A 87 10.458 0.204 -7.008 1.00 0.36 H new ATOM 0 HA LYS A 87 12.549 -1.662 -6.990 1.00 0.45 H new ATOM 0 HB2 LYS A 87 12.721 0.558 -7.987 1.00 0.52 H new ATOM 0 HB3 LYS A 87 12.378 1.334 -6.454 1.00 0.52 H new ATOM 0 HG2 LYS A 87 14.480 0.546 -5.494 1.00 0.78 H new ATOM 0 HG3 LYS A 87 14.788 -0.488 -6.875 1.00 0.78 H new ATOM 0 HD2 LYS A 87 14.393 2.182 -7.886 1.00 0.86 H new ATOM 0 HD3 LYS A 87 15.489 2.300 -6.524 1.00 0.86 H new ATOM 0 HE2 LYS A 87 15.823 0.353 -8.857 1.00 2.03 H new ATOM 0 HE3 LYS A 87 16.669 1.880 -8.711 1.00 2.03 H new ATOM 0 HZ1 LYS A 87 18.134 0.279 -7.914 1.00 2.47 H new ATOM 0 HZ2 LYS A 87 17.508 0.995 -6.508 1.00 2.47 H new ATOM 0 HZ3 LYS A 87 16.941 -0.524 -7.011 1.00 2.47 H new ATOM 1364 N ASN A 88 11.792 -0.520 -4.012 1.00 0.42 N ATOM 1365 CA ASN A 88 12.031 -0.757 -2.594 1.00 0.46 C ATOM 1366 C ASN A 88 11.292 -2.005 -2.124 1.00 0.51 C ATOM 1367 O ASN A 88 11.660 -2.546 -1.092 1.00 0.82 O ATOM 1368 CB ASN A 88 11.617 0.452 -1.744 1.00 0.47 C ATOM 1369 CG ASN A 88 12.600 1.607 -1.895 1.00 0.52 C ATOM 1370 OD1 ASN A 88 13.482 1.799 -1.071 1.00 1.98 O ATOM 1371 ND2 ASN A 88 12.494 2.384 -2.962 1.00 1.74 N ATOM 0 H ASN A 88 11.037 0.137 -4.207 1.00 0.42 H new ATOM 0 HA ASN A 88 13.102 -0.911 -2.465 1.00 0.46 H new ATOM 0 HB2 ASN A 88 10.620 0.781 -2.039 1.00 0.47 H new ATOM 0 HB3 ASN A 88 11.559 0.158 -0.696 1.00 0.47 H new ATOM 0 HD21 ASN A 88 13.152 3.151 -3.102 1.00 1.74 H new ATOM 0 HD22 ASN A 88 11.754 2.216 -3.644 1.00 1.74 H new ATOM 1378 N ALA A 89 10.257 -2.444 -2.842 1.00 0.39 N ATOM 1379 CA ALA A 89 9.379 -3.538 -2.470 1.00 0.44 C ATOM 1380 C ALA A 89 8.952 -4.310 -3.718 1.00 0.54 C ATOM 1381 O ALA A 89 7.834 -4.130 -4.215 1.00 0.53 O ATOM 1382 CB ALA A 89 8.134 -3.005 -1.754 1.00 0.42 C ATOM 0 H ALA A 89 10.003 -2.024 -3.736 1.00 0.39 H new ATOM 0 HA ALA A 89 9.921 -4.202 -1.796 1.00 0.44 H new ATOM 0 HB1 ALA A 89 7.486 -3.838 -1.482 1.00 0.42 H new ATOM 0 HB2 ALA A 89 8.434 -2.469 -0.853 1.00 0.42 H new ATOM 0 HB3 ALA A 89 7.595 -2.328 -2.417 1.00 0.42 H new ATOM 1388 N PRO A 90 9.794 -5.223 -4.216 1.00 0.70 N ATOM 1389 CA PRO A 90 9.550 -5.952 -5.455 1.00 0.86 C ATOM 1390 C PRO A 90 8.548 -7.107 -5.271 1.00 1.04 C ATOM 1391 O PRO A 90 8.665 -8.146 -5.915 1.00 1.82 O ATOM 1392 CB PRO A 90 10.946 -6.426 -5.882 1.00 0.98 C ATOM 1393 CG PRO A 90 11.669 -6.631 -4.553 1.00 0.97 C ATOM 1394 CD PRO A 90 11.133 -5.475 -3.713 1.00 0.79 C ATOM 0 HA PRO A 90 9.079 -5.334 -6.219 1.00 0.86 H new ATOM 0 HB2 PRO A 90 10.898 -7.349 -6.460 1.00 0.98 H new ATOM 0 HB3 PRO A 90 11.449 -5.686 -6.504 1.00 0.98 H new ATOM 0 HG2 PRO A 90 11.437 -7.599 -4.109 1.00 0.97 H new ATOM 0 HG3 PRO A 90 12.752 -6.584 -4.667 1.00 0.97 H new ATOM 0 HD2 PRO A 90 11.113 -5.734 -2.655 1.00 0.79 H new ATOM 0 HD3 PRO A 90 11.763 -4.591 -3.813 1.00 0.79 H new ATOM 1402 N LYS A 91 7.539 -6.934 -4.411 1.00 0.67 N ATOM 1403 CA LYS A 91 6.507 -7.912 -4.105 1.00 0.65 C ATOM 1404 C LYS A 91 5.210 -7.191 -3.732 1.00 0.53 C ATOM 1405 O LYS A 91 4.176 -7.426 -4.352 1.00 0.58 O ATOM 1406 CB LYS A 91 7.019 -8.897 -3.041 1.00 0.70 C ATOM 1407 CG LYS A 91 7.629 -8.226 -1.800 1.00 1.27 C ATOM 1408 CD LYS A 91 8.524 -9.184 -1.008 1.00 1.45 C ATOM 1409 CE LYS A 91 7.715 -10.152 -0.138 1.00 2.16 C ATOM 1410 NZ LYS A 91 8.532 -10.801 0.911 1.00 2.79 N ATOM 0 H LYS A 91 7.420 -6.066 -3.889 1.00 0.67 H new ATOM 0 HA LYS A 91 6.272 -8.519 -4.980 1.00 0.65 H new ATOM 0 HB2 LYS A 91 6.193 -9.535 -2.726 1.00 0.70 H new ATOM 0 HB3 LYS A 91 7.768 -9.546 -3.494 1.00 0.70 H new ATOM 0 HG2 LYS A 91 8.211 -7.357 -2.107 1.00 1.27 H new ATOM 0 HG3 LYS A 91 6.829 -7.862 -1.155 1.00 1.27 H new ATOM 0 HD2 LYS A 91 9.145 -9.753 -1.700 1.00 1.45 H new ATOM 0 HD3 LYS A 91 9.199 -8.608 -0.375 1.00 1.45 H new ATOM 0 HE2 LYS A 91 6.893 -9.611 0.331 1.00 2.16 H new ATOM 0 HE3 LYS A 91 7.271 -10.919 -0.773 1.00 2.16 H new ATOM 0 HZ1 LYS A 91 7.931 -11.431 1.479 1.00 2.79 H new ATOM 0 HZ2 LYS A 91 9.291 -11.355 0.466 1.00 2.79 H new ATOM 0 HZ3 LYS A 91 8.949 -10.073 1.526 1.00 2.79 H new ATOM 1424 N THR A 92 5.254 -6.254 -2.781 1.00 0.45 N ATOM 1425 CA THR A 92 4.094 -5.469 -2.362 1.00 0.38 C ATOM 1426 C THR A 92 3.377 -4.856 -3.558 1.00 0.44 C ATOM 1427 O THR A 92 2.157 -4.949 -3.665 1.00 0.51 O ATOM 1428 CB THR A 92 4.549 -4.375 -1.389 1.00 0.30 C ATOM 1429 OG1 THR A 92 5.508 -4.946 -0.533 1.00 0.32 O ATOM 1430 CG2 THR A 92 3.420 -3.818 -0.518 1.00 0.30 C ATOM 0 H THR A 92 6.108 -6.018 -2.275 1.00 0.45 H new ATOM 0 HA THR A 92 3.386 -6.131 -1.863 1.00 0.38 H new ATOM 0 HB THR A 92 4.935 -3.547 -1.984 1.00 0.30 H new ATOM 0 HG1 THR A 92 5.553 -4.429 0.298 1.00 0.32 H new ATOM 0 HG21 THR A 92 3.817 -3.049 0.145 1.00 0.30 H new ATOM 0 HG22 THR A 92 2.649 -3.385 -1.155 1.00 0.30 H new ATOM 0 HG23 THR A 92 2.989 -4.623 0.078 1.00 0.30 H new ATOM 1438 N PHE A 93 4.120 -4.237 -4.477 1.00 0.45 N ATOM 1439 CA PHE A 93 3.487 -3.591 -5.621 1.00 0.49 C ATOM 1440 C PHE A 93 2.669 -4.559 -6.438 1.00 0.51 C ATOM 1441 O PHE A 93 1.529 -4.276 -6.793 1.00 0.53 O ATOM 1442 CB PHE A 93 4.540 -2.987 -6.537 1.00 0.51 C ATOM 1443 CG PHE A 93 4.000 -1.943 -7.497 1.00 0.64 C ATOM 1444 CD1 PHE A 93 3.342 -2.327 -8.682 1.00 1.80 C ATOM 1445 CD2 PHE A 93 4.151 -0.575 -7.205 1.00 1.50 C ATOM 1446 CE1 PHE A 93 2.833 -1.353 -9.557 1.00 1.92 C ATOM 1447 CE2 PHE A 93 3.645 0.400 -8.079 1.00 1.56 C ATOM 1448 CZ PHE A 93 2.988 0.012 -9.259 1.00 1.00 C ATOM 0 H PHE A 93 5.138 -4.171 -4.452 1.00 0.45 H new ATOM 0 HA PHE A 93 2.832 -2.819 -5.217 1.00 0.49 H new ATOM 0 HB2 PHE A 93 5.321 -2.534 -5.926 1.00 0.51 H new ATOM 0 HB3 PHE A 93 5.008 -3.786 -7.112 1.00 0.51 H new ATOM 0 HD1 PHE A 93 3.228 -3.375 -8.919 1.00 1.80 H new ATOM 0 HD2 PHE A 93 4.660 -0.273 -6.302 1.00 1.50 H new ATOM 0 HE1 PHE A 93 2.322 -1.653 -10.460 1.00 1.92 H new ATOM 0 HE2 PHE A 93 3.761 1.448 -7.845 1.00 1.56 H new ATOM 0 HZ PHE A 93 2.603 0.761 -9.935 1.00 1.00 H new ATOM 1458 N GLN A 94 3.289 -5.687 -6.762 1.00 0.53 N ATOM 1459 CA GLN A 94 2.640 -6.715 -7.545 1.00 0.58 C ATOM 1460 C GLN A 94 1.305 -7.084 -6.897 1.00 0.54 C ATOM 1461 O GLN A 94 0.332 -7.349 -7.596 1.00 0.56 O ATOM 1462 CB GLN A 94 3.580 -7.919 -7.690 1.00 0.64 C ATOM 1463 CG GLN A 94 2.837 -9.144 -8.221 1.00 1.18 C ATOM 1464 CD GLN A 94 3.789 -10.303 -8.498 1.00 1.21 C ATOM 1465 OE1 GLN A 94 4.630 -10.637 -7.673 1.00 1.46 O ATOM 1466 NE2 GLN A 94 3.682 -10.940 -9.656 1.00 1.46 N ATOM 0 H GLN A 94 4.247 -5.908 -6.489 1.00 0.53 H new ATOM 0 HA GLN A 94 2.423 -6.352 -8.549 1.00 0.58 H new ATOM 0 HB2 GLN A 94 4.397 -7.666 -8.366 1.00 0.64 H new ATOM 0 HB3 GLN A 94 4.026 -8.153 -6.723 1.00 0.64 H new ATOM 0 HG2 GLN A 94 2.085 -9.456 -7.497 1.00 1.18 H new ATOM 0 HG3 GLN A 94 2.308 -8.880 -9.137 1.00 1.18 H new ATOM 0 HE21 GLN A 94 2.977 -10.651 -10.334 1.00 1.46 H new ATOM 0 HE22 GLN A 94 4.305 -11.719 -9.869 1.00 1.46 H new ATOM 1475 N PHE A 95 1.263 -7.089 -5.564 1.00 0.55 N ATOM 1476 CA PHE A 95 0.080 -7.449 -4.806 1.00 0.54 C ATOM 1477 C PHE A 95 -1.058 -6.486 -5.151 1.00 0.55 C ATOM 1478 O PHE A 95 -2.116 -6.900 -5.617 1.00 0.62 O ATOM 1479 CB PHE A 95 0.442 -7.444 -3.313 1.00 0.58 C ATOM 1480 CG PHE A 95 -0.454 -8.275 -2.431 1.00 0.71 C ATOM 1481 CD1 PHE A 95 -1.848 -8.130 -2.512 1.00 1.00 C ATOM 1482 CD2 PHE A 95 0.108 -9.163 -1.498 1.00 0.75 C ATOM 1483 CE1 PHE A 95 -2.676 -8.901 -1.683 1.00 1.16 C ATOM 1484 CE2 PHE A 95 -0.719 -9.885 -0.623 1.00 0.90 C ATOM 1485 CZ PHE A 95 -2.112 -9.738 -0.714 1.00 1.02 C ATOM 0 H PHE A 95 2.062 -6.839 -4.981 1.00 0.55 H new ATOM 0 HA PHE A 95 -0.269 -8.450 -5.060 1.00 0.54 H new ATOM 0 HB2 PHE A 95 1.466 -7.802 -3.203 1.00 0.58 H new ATOM 0 HB3 PHE A 95 0.424 -6.415 -2.955 1.00 0.58 H new ATOM 0 HD1 PHE A 95 -2.281 -7.428 -3.209 1.00 1.00 H new ATOM 0 HD2 PHE A 95 1.180 -9.290 -1.454 1.00 0.75 H new ATOM 0 HE1 PHE A 95 -3.749 -8.849 -1.793 1.00 1.16 H new ATOM 0 HE2 PHE A 95 -0.288 -10.547 0.113 1.00 0.90 H new ATOM 0 HZ PHE A 95 -2.753 -10.275 -0.031 1.00 1.02 H new ATOM 1495 N ILE A 96 -0.856 -5.194 -4.907 1.00 0.55 N ATOM 1496 CA ILE A 96 -1.802 -4.138 -5.260 1.00 0.66 C ATOM 1497 C ILE A 96 -2.271 -4.303 -6.707 1.00 0.61 C ATOM 1498 O ILE A 96 -3.463 -4.215 -6.989 1.00 0.67 O ATOM 1499 CB ILE A 96 -1.172 -2.745 -5.044 1.00 0.89 C ATOM 1500 CG1 ILE A 96 -0.464 -2.553 -3.698 1.00 1.50 C ATOM 1501 CG2 ILE A 96 -2.233 -1.654 -5.231 1.00 0.84 C ATOM 1502 CD1 ILE A 96 -1.377 -2.879 -2.531 1.00 0.84 C ATOM 0 H ILE A 96 -0.014 -4.844 -4.450 1.00 0.55 H new ATOM 0 HA ILE A 96 -2.670 -4.221 -4.606 1.00 0.66 H new ATOM 0 HB ILE A 96 -0.390 -2.665 -5.799 1.00 0.89 H new ATOM 0 HG12 ILE A 96 0.419 -3.190 -3.658 1.00 1.50 H new ATOM 0 HG13 ILE A 96 -0.118 -1.523 -3.613 1.00 1.50 H new ATOM 0 HG21 ILE A 96 -1.779 -0.675 -5.077 1.00 0.84 H new ATOM 0 HG22 ILE A 96 -2.639 -1.711 -6.241 1.00 0.84 H new ATOM 0 HG23 ILE A 96 -3.036 -1.800 -4.508 1.00 0.84 H new ATOM 0 HD11 ILE A 96 -0.838 -2.731 -1.595 1.00 0.84 H new ATOM 0 HD12 ILE A 96 -2.248 -2.224 -2.556 1.00 0.84 H new ATOM 0 HD13 ILE A 96 -1.702 -3.917 -2.602 1.00 0.84 H new ATOM 1514 N ASN A 97 -1.329 -4.535 -7.623 1.00 0.58 N ATOM 1515 CA ASN A 97 -1.607 -4.651 -9.047 1.00 0.61 C ATOM 1516 C ASN A 97 -2.553 -5.819 -9.332 1.00 0.61 C ATOM 1517 O ASN A 97 -3.363 -5.733 -10.249 1.00 0.68 O ATOM 1518 CB ASN A 97 -0.295 -4.803 -9.834 1.00 0.65 C ATOM 1519 CG ASN A 97 -0.251 -3.849 -11.020 1.00 0.80 C ATOM 1520 OD1 ASN A 97 -0.083 -2.648 -10.848 1.00 1.60 O ATOM 1521 ND2 ASN A 97 -0.364 -4.348 -12.242 1.00 1.29 N ATOM 0 H ASN A 97 -0.343 -4.648 -7.390 1.00 0.58 H new ATOM 0 HA ASN A 97 -2.104 -3.738 -9.374 1.00 0.61 H new ATOM 0 HB2 ASN A 97 0.552 -4.608 -9.176 1.00 0.65 H new ATOM 0 HB3 ASN A 97 -0.196 -5.830 -10.186 1.00 0.65 H new ATOM 0 HD21 ASN A 97 -0.311 -3.730 -13.052 1.00 1.29 H new ATOM 0 HD22 ASN A 97 -0.504 -5.350 -12.373 1.00 1.29 H new ATOM 1528 N ASP A 98 -2.429 -6.912 -8.571 1.00 0.57 N ATOM 1529 CA ASP A 98 -3.319 -8.065 -8.643 1.00 0.61 C ATOM 1530 C ASP A 98 -4.727 -7.622 -8.281 1.00 0.68 C ATOM 1531 O ASP A 98 -5.663 -7.703 -9.078 1.00 0.94 O ATOM 1532 CB ASP A 98 -2.847 -9.156 -7.665 1.00 0.61 C ATOM 1533 CG ASP A 98 -3.488 -10.522 -7.901 1.00 1.07 C ATOM 1534 OD1 ASP A 98 -3.877 -10.788 -9.057 1.00 2.14 O ATOM 1535 OD2 ASP A 98 -3.557 -11.295 -6.917 1.00 2.08 O ATOM 0 H ASP A 98 -1.691 -7.017 -7.875 1.00 0.57 H new ATOM 0 HA ASP A 98 -3.309 -8.474 -9.653 1.00 0.61 H new ATOM 0 HB2 ASP A 98 -1.764 -9.256 -7.743 1.00 0.61 H new ATOM 0 HB3 ASP A 98 -3.065 -8.835 -6.646 1.00 0.61 H new