USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=12 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 Set 1.1: A 74 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 97 ASN : amide:sc= 0 K(o=0,f=-5.7!) USER MOD Single : A 16 HIS : no HD1:sc= -2.7 K(o=-2.7,f=-1.7) USER MOD Single : A 20 HIS : no HD1:sc= -1.44 X(o=-1.4,f=-1.3) USER MOD Single : A 49 LYS NZ :NH3+ 165:sc= 0.364 (180deg=0.272) USER MOD Single : A 53 SER OG : rot -45:sc= 0.433 USER MOD Single : A 54 ASN : amide:sc= 0.661 K(o=0.66,f=-1.3!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00848 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot -65:sc= 1.16 USER MOD Single : A 62 ASN : amide:sc= -0.0715 K(o=-0.071,f=-1.5!) USER MOD Single : A 75 HIS : no HE2:sc= -1.3 K(o=-1.3,f=-2.7) USER MOD Single : A 76 SER OG : rot -124:sc= 0.381 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.00929 USER MOD Single : A 79 HIS : no HD1:sc= -0.135 X(o=-0.14,f=-0.012) USER MOD Single : A 84 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0108) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= 0 X(o=0,f=0.29) USER MOD Single : A 91 LYS NZ :NH3+ 136:sc= 0.251 (180deg=-0.83) USER MOD Single : A 92 THR OG1 : rot -98:sc= -0.369 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=-0.0041) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -5.737 11.547 1.766 1.00 0.69 N ATOM 184 CA PHE A 14 -7.072 11.214 1.292 1.00 0.68 C ATOM 185 C PHE A 14 -7.028 9.911 0.497 1.00 0.51 C ATOM 186 O PHE A 14 -7.799 8.984 0.738 1.00 0.54 O ATOM 187 CB PHE A 14 -7.613 12.382 0.455 1.00 0.80 C ATOM 188 CG PHE A 14 -9.119 12.423 0.322 1.00 1.02 C ATOM 189 CD1 PHE A 14 -9.883 13.028 1.337 1.00 2.62 C ATOM 190 CD2 PHE A 14 -9.754 11.932 -0.834 1.00 1.72 C ATOM 191 CE1 PHE A 14 -11.278 13.141 1.201 1.00 3.01 C ATOM 192 CE2 PHE A 14 -11.147 12.056 -0.973 1.00 1.94 C ATOM 193 CZ PHE A 14 -11.910 12.656 0.044 1.00 2.00 C ATOM 0 HA PHE A 14 -7.747 11.059 2.134 1.00 0.68 H new ATOM 0 HB2 PHE A 14 -7.276 13.317 0.902 1.00 0.80 H new ATOM 0 HB3 PHE A 14 -7.176 12.329 -0.542 1.00 0.80 H new ATOM 0 HD1 PHE A 14 -9.396 13.407 2.224 1.00 2.62 H new ATOM 0 HD2 PHE A 14 -9.172 11.461 -1.612 1.00 1.72 H new ATOM 0 HE1 PHE A 14 -11.863 13.600 1.985 1.00 3.01 H new ATOM 0 HE2 PHE A 14 -11.633 11.689 -1.865 1.00 1.94 H new ATOM 0 HZ PHE A 14 -12.981 12.744 -0.064 1.00 2.00 H new ATOM 203 N ILE A 15 -6.096 9.807 -0.449 1.00 0.40 N ATOM 204 CA ILE A 15 -5.925 8.564 -1.187 1.00 0.35 C ATOM 205 C ILE A 15 -5.390 7.425 -0.316 1.00 0.32 C ATOM 206 O ILE A 15 -5.717 6.275 -0.591 1.00 0.35 O ATOM 207 CB ILE A 15 -5.029 8.763 -2.400 1.00 0.33 C ATOM 208 CG1 ILE A 15 -3.633 9.155 -1.922 1.00 0.31 C ATOM 209 CG2 ILE A 15 -5.663 9.774 -3.356 1.00 0.38 C ATOM 210 CD1 ILE A 15 -2.839 9.897 -2.976 1.00 0.61 C ATOM 0 H ILE A 15 -5.459 10.557 -0.717 1.00 0.40 H new ATOM 0 HA ILE A 15 -6.920 8.273 -1.525 1.00 0.35 H new ATOM 0 HB ILE A 15 -4.924 7.839 -2.969 1.00 0.33 H new ATOM 0 HG12 ILE A 15 -3.720 9.779 -1.033 1.00 0.31 H new ATOM 0 HG13 ILE A 15 -3.089 8.257 -1.629 1.00 0.31 H new ATOM 0 HG21 ILE A 15 -5.016 9.911 -4.222 1.00 0.38 H new ATOM 0 HG22 ILE A 15 -6.635 9.405 -3.684 1.00 0.38 H new ATOM 0 HG23 ILE A 15 -5.791 10.728 -2.844 1.00 0.38 H new ATOM 0 HD11 ILE A 15 -1.856 10.150 -2.580 1.00 0.61 H new ATOM 0 HD12 ILE A 15 -2.724 9.265 -3.857 1.00 0.61 H new ATOM 0 HD13 ILE A 15 -3.365 10.811 -3.252 1.00 0.61 H new ATOM 222 N HIS A 16 -4.557 7.696 0.699 1.00 0.31 N ATOM 223 CA HIS A 16 -4.099 6.645 1.608 1.00 0.31 C ATOM 224 C HIS A 16 -5.351 6.010 2.211 1.00 0.33 C ATOM 225 O HIS A 16 -5.547 4.800 2.156 1.00 0.33 O ATOM 226 CB HIS A 16 -3.152 7.240 2.683 1.00 0.40 C ATOM 227 CG HIS A 16 -2.815 6.428 3.930 1.00 0.37 C ATOM 228 ND1 HIS A 16 -1.558 6.349 4.504 1.00 0.50 N ATOM 229 CD2 HIS A 16 -3.690 5.839 4.810 1.00 0.49 C ATOM 230 CE1 HIS A 16 -1.672 5.719 5.689 1.00 0.55 C ATOM 231 NE2 HIS A 16 -2.957 5.398 5.901 1.00 0.54 N ATOM 0 H HIS A 16 -4.192 8.625 0.907 1.00 0.31 H new ATOM 0 HA HIS A 16 -3.519 5.882 1.089 1.00 0.31 H new ATOM 0 HB2 HIS A 16 -2.211 7.483 2.189 1.00 0.40 H new ATOM 0 HB3 HIS A 16 -3.589 8.181 3.016 1.00 0.40 H new ATOM 0 HD2 HIS A 16 -4.757 5.738 4.676 1.00 0.49 H new ATOM 0 HE1 HIS A 16 -0.856 5.506 6.363 1.00 0.55 H new ATOM 0 HE2 HIS A 16 -3.329 4.915 6.719 1.00 0.54 H new ATOM 240 N GLU A 17 -6.207 6.841 2.803 1.00 0.41 N ATOM 241 CA GLU A 17 -7.450 6.448 3.446 1.00 0.49 C ATOM 242 C GLU A 17 -8.280 5.602 2.489 1.00 0.51 C ATOM 243 O GLU A 17 -8.725 4.525 2.871 1.00 0.56 O ATOM 244 CB GLU A 17 -8.212 7.702 3.906 1.00 0.57 C ATOM 245 CG GLU A 17 -7.501 8.394 5.076 1.00 0.79 C ATOM 246 CD GLU A 17 -7.829 9.888 5.187 1.00 1.59 C ATOM 247 OE1 GLU A 17 -8.953 10.327 4.833 1.00 2.28 O ATOM 248 OE2 GLU A 17 -6.969 10.621 5.716 1.00 2.60 O ATOM 0 H GLU A 17 -6.043 7.847 2.847 1.00 0.41 H new ATOM 0 HA GLU A 17 -7.238 5.842 4.327 1.00 0.49 H new ATOM 0 HB2 GLU A 17 -8.306 8.398 3.073 1.00 0.57 H new ATOM 0 HB3 GLU A 17 -9.223 7.425 4.205 1.00 0.57 H new ATOM 0 HG2 GLU A 17 -7.779 7.898 6.006 1.00 0.79 H new ATOM 0 HG3 GLU A 17 -6.424 8.273 4.960 1.00 0.79 H new ATOM 255 N PHE A 18 -8.438 6.046 1.241 1.00 0.51 N ATOM 256 CA PHE A 18 -9.115 5.282 0.197 1.00 0.56 C ATOM 257 C PHE A 18 -8.532 3.882 0.061 1.00 0.49 C ATOM 258 O PHE A 18 -9.287 2.915 0.079 1.00 0.51 O ATOM 259 CB PHE A 18 -9.041 6.024 -1.144 1.00 0.62 C ATOM 260 CG PHE A 18 -10.365 6.563 -1.632 1.00 1.11 C ATOM 261 CD1 PHE A 18 -11.364 5.664 -2.048 1.00 1.90 C ATOM 262 CD2 PHE A 18 -10.588 7.949 -1.712 1.00 2.74 C ATOM 263 CE1 PHE A 18 -12.580 6.151 -2.556 1.00 2.13 C ATOM 264 CE2 PHE A 18 -11.805 8.433 -2.226 1.00 3.29 C ATOM 265 CZ PHE A 18 -12.799 7.536 -2.651 1.00 2.33 C ATOM 0 H PHE A 18 -8.096 6.954 0.926 1.00 0.51 H new ATOM 0 HA PHE A 18 -10.161 5.180 0.487 1.00 0.56 H new ATOM 0 HB2 PHE A 18 -8.338 6.852 -1.049 1.00 0.62 H new ATOM 0 HB3 PHE A 18 -8.638 5.348 -1.898 1.00 0.62 H new ATOM 0 HD1 PHE A 18 -11.196 4.599 -1.977 1.00 1.90 H new ATOM 0 HD2 PHE A 18 -9.827 8.640 -1.380 1.00 2.74 H new ATOM 0 HE1 PHE A 18 -13.347 5.460 -2.874 1.00 2.13 H new ATOM 0 HE2 PHE A 18 -11.975 9.497 -2.294 1.00 3.29 H new ATOM 0 HZ PHE A 18 -13.730 7.910 -3.050 1.00 2.33 H new ATOM 275 N GLY A 19 -7.210 3.759 -0.065 1.00 0.43 N ATOM 276 CA GLY A 19 -6.550 2.463 -0.130 1.00 0.42 C ATOM 277 C GLY A 19 -7.032 1.557 0.999 1.00 0.38 C ATOM 278 O GLY A 19 -7.383 0.398 0.786 1.00 0.39 O ATOM 0 H GLY A 19 -6.573 4.553 -0.124 1.00 0.43 H new ATOM 0 HA2 GLY A 19 -6.753 1.993 -1.092 1.00 0.42 H new ATOM 0 HA3 GLY A 19 -5.470 2.595 -0.062 1.00 0.42 H new ATOM 282 N HIS A 20 -7.088 2.101 2.214 1.00 0.38 N ATOM 283 CA HIS A 20 -7.562 1.362 3.368 1.00 0.41 C ATOM 284 C HIS A 20 -9.023 0.952 3.194 1.00 0.40 C ATOM 285 O HIS A 20 -9.376 -0.193 3.462 1.00 0.41 O ATOM 286 CB HIS A 20 -7.341 2.211 4.631 1.00 0.54 C ATOM 287 CG HIS A 20 -7.160 1.403 5.887 1.00 0.61 C ATOM 288 ND1 HIS A 20 -6.154 1.568 6.823 1.00 0.58 N ATOM 289 CD2 HIS A 20 -7.967 0.382 6.301 1.00 1.67 C ATOM 290 CE1 HIS A 20 -6.358 0.663 7.797 1.00 0.91 C ATOM 291 NE2 HIS A 20 -7.458 -0.062 7.505 1.00 1.83 N ATOM 0 H HIS A 20 -6.807 3.060 2.418 1.00 0.38 H new ATOM 0 HA HIS A 20 -6.995 0.437 3.471 1.00 0.41 H new ATOM 0 HB2 HIS A 20 -6.462 2.839 4.485 1.00 0.54 H new ATOM 0 HB3 HIS A 20 -8.192 2.879 4.761 1.00 0.54 H new ATOM 0 HD2 HIS A 20 -8.835 -0.003 5.786 1.00 1.67 H new ATOM 0 HE1 HIS A 20 -5.740 0.537 8.673 1.00 0.91 H new ATOM 0 HE2 HIS A 20 -7.847 -0.811 8.077 1.00 1.83 H new ATOM 300 N ALA A 21 -9.882 1.873 2.762 1.00 0.46 N ATOM 301 CA ALA A 21 -11.303 1.620 2.582 1.00 0.53 C ATOM 302 C ALA A 21 -11.533 0.522 1.544 1.00 0.50 C ATOM 303 O ALA A 21 -12.518 -0.208 1.616 1.00 0.57 O ATOM 304 CB ALA A 21 -12.008 2.919 2.183 1.00 0.66 C ATOM 0 H ALA A 21 -9.604 2.825 2.525 1.00 0.46 H new ATOM 0 HA ALA A 21 -11.725 1.269 3.524 1.00 0.53 H new ATOM 0 HB1 ALA A 21 -13.073 2.729 2.048 1.00 0.66 H new ATOM 0 HB2 ALA A 21 -11.869 3.664 2.966 1.00 0.66 H new ATOM 0 HB3 ALA A 21 -11.585 3.291 1.250 1.00 0.66 H new ATOM 310 N VAL A 22 -10.633 0.368 0.573 1.00 0.47 N ATOM 311 CA VAL A 22 -10.791 -0.720 -0.386 1.00 0.55 C ATOM 312 C VAL A 22 -10.635 -2.062 0.316 1.00 0.54 C ATOM 313 O VAL A 22 -11.403 -2.995 0.066 1.00 0.66 O ATOM 314 CB VAL A 22 -9.817 -0.555 -1.570 1.00 0.61 C ATOM 315 CG1 VAL A 22 -9.865 -1.753 -2.527 1.00 0.74 C ATOM 316 CG2 VAL A 22 -10.148 0.695 -2.391 1.00 0.72 C ATOM 0 H VAL A 22 -9.815 0.961 0.433 1.00 0.47 H new ATOM 0 HA VAL A 22 -11.797 -0.686 -0.805 1.00 0.55 H new ATOM 0 HB VAL A 22 -8.824 -0.474 -1.127 1.00 0.61 H new ATOM 0 HG11 VAL A 22 -9.163 -1.593 -3.345 1.00 0.74 H new ATOM 0 HG12 VAL A 22 -9.593 -2.661 -1.988 1.00 0.74 H new ATOM 0 HG13 VAL A 22 -10.873 -1.858 -2.929 1.00 0.74 H new ATOM 0 HG21 VAL A 22 -9.444 0.784 -3.218 1.00 0.72 H new ATOM 0 HG22 VAL A 22 -11.161 0.614 -2.784 1.00 0.72 H new ATOM 0 HG23 VAL A 22 -10.074 1.578 -1.756 1.00 0.72 H new ATOM 326 N ASP A 23 -9.667 -2.153 1.224 1.00 0.47 N ATOM 327 CA ASP A 23 -9.449 -3.372 1.984 1.00 0.55 C ATOM 328 C ASP A 23 -10.625 -3.674 2.912 1.00 0.45 C ATOM 329 O ASP A 23 -10.811 -4.817 3.331 1.00 0.51 O ATOM 330 CB ASP A 23 -8.143 -3.265 2.778 1.00 0.67 C ATOM 331 CG ASP A 23 -7.415 -4.602 2.769 1.00 1.13 C ATOM 332 OD1 ASP A 23 -7.039 -5.026 1.655 1.00 2.47 O ATOM 333 OD2 ASP A 23 -7.275 -5.206 3.853 1.00 1.71 O ATOM 0 H ASP A 23 -9.023 -1.395 1.449 1.00 0.47 H new ATOM 0 HA ASP A 23 -9.371 -4.202 1.281 1.00 0.55 H new ATOM 0 HB2 ASP A 23 -7.507 -2.493 2.345 1.00 0.67 H new ATOM 0 HB3 ASP A 23 -8.356 -2.965 3.804 1.00 0.67 H new ATOM 692 N ASP A 46 4.765 -11.634 5.338 1.00 1.05 N ATOM 693 CA ASP A 46 5.934 -11.696 4.452 1.00 0.93 C ATOM 694 C ASP A 46 6.250 -10.340 3.824 1.00 0.80 C ATOM 695 O ASP A 46 7.180 -9.652 4.236 1.00 0.75 O ATOM 696 CB ASP A 46 5.785 -12.806 3.402 1.00 0.94 C ATOM 697 CG ASP A 46 6.952 -12.764 2.420 1.00 1.55 C ATOM 698 OD1 ASP A 46 8.064 -13.138 2.848 1.00 2.20 O ATOM 699 OD2 ASP A 46 6.712 -12.326 1.270 1.00 2.63 O ATOM 0 HA ASP A 46 6.795 -11.956 5.068 1.00 0.93 H new ATOM 0 HB2 ASP A 46 5.749 -13.778 3.893 1.00 0.94 H new ATOM 0 HB3 ASP A 46 4.844 -12.685 2.865 1.00 0.94 H new ATOM 704 N ILE A 47 5.420 -9.926 2.875 1.00 0.77 N ATOM 705 CA ILE A 47 5.446 -8.641 2.198 1.00 0.61 C ATOM 706 C ILE A 47 5.561 -7.524 3.233 1.00 0.48 C ATOM 707 O ILE A 47 6.462 -6.695 3.167 1.00 0.48 O ATOM 708 CB ILE A 47 4.158 -8.554 1.361 1.00 0.55 C ATOM 709 CG1 ILE A 47 4.115 -9.634 0.277 1.00 0.78 C ATOM 710 CG2 ILE A 47 3.918 -7.181 0.744 1.00 0.38 C ATOM 711 CD1 ILE A 47 4.932 -9.237 -0.939 1.00 0.85 C ATOM 0 H ILE A 47 4.662 -10.520 2.538 1.00 0.77 H new ATOM 0 HA ILE A 47 6.306 -8.534 1.537 1.00 0.61 H new ATOM 0 HB ILE A 47 3.347 -8.727 2.069 1.00 0.55 H new ATOM 0 HG12 ILE A 47 4.496 -10.572 0.682 1.00 0.78 H new ATOM 0 HG13 ILE A 47 3.081 -9.811 -0.020 1.00 0.78 H new ATOM 0 HG21 ILE A 47 2.992 -7.197 0.169 1.00 0.38 H new ATOM 0 HG22 ILE A 47 3.841 -6.435 1.535 1.00 0.38 H new ATOM 0 HG23 ILE A 47 4.749 -6.927 0.086 1.00 0.38 H new ATOM 0 HD11 ILE A 47 4.878 -10.028 -1.687 1.00 0.85 H new ATOM 0 HD12 ILE A 47 4.535 -8.313 -1.358 1.00 0.85 H new ATOM 0 HD13 ILE A 47 5.971 -9.085 -0.646 1.00 0.85 H new ATOM 723 N PHE A 48 4.667 -7.515 4.219 1.00 0.44 N ATOM 724 CA PHE A 48 4.726 -6.552 5.308 1.00 0.37 C ATOM 725 C PHE A 48 5.976 -6.724 6.159 1.00 0.39 C ATOM 726 O PHE A 48 6.487 -5.746 6.689 1.00 0.38 O ATOM 727 CB PHE A 48 3.475 -6.716 6.168 1.00 0.43 C ATOM 728 CG PHE A 48 3.464 -5.865 7.423 1.00 0.38 C ATOM 729 CD1 PHE A 48 3.625 -4.475 7.323 1.00 0.30 C ATOM 730 CD2 PHE A 48 3.311 -6.456 8.691 1.00 0.45 C ATOM 731 CE1 PHE A 48 3.661 -3.678 8.476 1.00 0.33 C ATOM 732 CE2 PHE A 48 3.291 -5.652 9.847 1.00 0.42 C ATOM 733 CZ PHE A 48 3.490 -4.265 9.740 1.00 0.38 C ATOM 0 H PHE A 48 3.888 -8.171 4.283 1.00 0.44 H new ATOM 0 HA PHE A 48 4.770 -5.549 4.883 1.00 0.37 H new ATOM 0 HB2 PHE A 48 2.600 -6.468 5.567 1.00 0.43 H new ATOM 0 HB3 PHE A 48 3.379 -7.764 6.453 1.00 0.43 H new ATOM 0 HD1 PHE A 48 3.722 -4.015 6.351 1.00 0.30 H new ATOM 0 HD2 PHE A 48 3.209 -7.528 8.778 1.00 0.45 H new ATOM 0 HE1 PHE A 48 3.820 -2.613 8.392 1.00 0.33 H new ATOM 0 HE2 PHE A 48 3.123 -6.101 10.815 1.00 0.42 H new ATOM 0 HZ PHE A 48 3.511 -3.652 10.629 1.00 0.38 H new ATOM 743 N LYS A 49 6.471 -7.946 6.354 1.00 0.44 N ATOM 744 CA LYS A 49 7.616 -8.114 7.233 1.00 0.46 C ATOM 745 C LYS A 49 8.831 -7.384 6.682 1.00 0.45 C ATOM 746 O LYS A 49 9.531 -6.715 7.435 1.00 0.46 O ATOM 747 CB LYS A 49 7.954 -9.594 7.458 1.00 0.59 C ATOM 748 CG LYS A 49 6.853 -10.392 8.162 1.00 0.91 C ATOM 749 CD LYS A 49 6.589 -9.880 9.582 1.00 1.04 C ATOM 750 CE LYS A 49 5.442 -8.865 9.586 1.00 0.80 C ATOM 751 NZ LYS A 49 5.271 -8.245 10.914 1.00 0.94 N ATOM 0 H LYS A 49 6.111 -8.801 5.931 1.00 0.44 H new ATOM 0 HA LYS A 49 7.345 -7.681 8.196 1.00 0.46 H new ATOM 0 HB2 LYS A 49 8.163 -10.058 6.494 1.00 0.59 H new ATOM 0 HB3 LYS A 49 8.868 -9.660 8.048 1.00 0.59 H new ATOM 0 HG2 LYS A 49 5.934 -10.333 7.579 1.00 0.91 H new ATOM 0 HG3 LYS A 49 7.138 -11.443 8.203 1.00 0.91 H new ATOM 0 HD2 LYS A 49 6.343 -10.717 10.236 1.00 1.04 H new ATOM 0 HD3 LYS A 49 7.492 -9.418 9.981 1.00 1.04 H new ATOM 0 HE2 LYS A 49 5.638 -8.090 8.845 1.00 0.80 H new ATOM 0 HE3 LYS A 49 4.516 -9.360 9.293 1.00 0.80 H new ATOM 0 HZ1 LYS A 49 4.674 -7.398 10.827 1.00 0.94 H new ATOM 0 HZ2 LYS A 49 4.817 -8.924 11.558 1.00 0.94 H new ATOM 0 HZ3 LYS A 49 6.201 -7.976 11.294 1.00 0.94 H new ATOM 765 N GLU A 50 9.100 -7.551 5.392 1.00 0.50 N ATOM 766 CA GLU A 50 10.223 -6.884 4.759 1.00 0.59 C ATOM 767 C GLU A 50 9.840 -5.448 4.412 1.00 0.58 C ATOM 768 O GLU A 50 10.387 -4.477 4.931 1.00 0.63 O ATOM 769 CB GLU A 50 10.603 -7.644 3.481 1.00 0.80 C ATOM 770 CG GLU A 50 11.410 -8.916 3.769 1.00 1.21 C ATOM 771 CD GLU A 50 12.803 -8.822 3.148 1.00 1.62 C ATOM 772 OE1 GLU A 50 12.877 -9.045 1.916 1.00 2.90 O ATOM 773 OE2 GLU A 50 13.753 -8.509 3.897 1.00 2.09 O ATOM 0 H GLU A 50 8.553 -8.143 4.767 1.00 0.50 H new ATOM 0 HA GLU A 50 11.073 -6.869 5.441 1.00 0.59 H new ATOM 0 HB2 GLU A 50 9.696 -7.909 2.937 1.00 0.80 H new ATOM 0 HB3 GLU A 50 11.184 -6.989 2.832 1.00 0.80 H new ATOM 0 HG2 GLU A 50 11.495 -9.063 4.846 1.00 1.21 H new ATOM 0 HG3 GLU A 50 10.886 -9.784 3.369 1.00 1.21 H new ATOM 780 N GLU A 51 8.912 -5.313 3.470 1.00 0.56 N ATOM 781 CA GLU A 51 8.657 -4.047 2.808 1.00 0.59 C ATOM 782 C GLU A 51 7.876 -3.109 3.712 1.00 0.50 C ATOM 783 O GLU A 51 7.974 -1.885 3.582 1.00 0.58 O ATOM 784 CB GLU A 51 7.926 -4.289 1.491 1.00 0.59 C ATOM 785 CG GLU A 51 8.644 -5.328 0.617 1.00 0.81 C ATOM 786 CD GLU A 51 10.137 -5.053 0.479 1.00 1.87 C ATOM 787 OE1 GLU A 51 10.514 -3.858 0.507 1.00 3.39 O ATOM 788 OE2 GLU A 51 10.868 -6.057 0.341 1.00 2.25 O ATOM 0 H GLU A 51 8.319 -6.078 3.148 1.00 0.56 H new ATOM 0 HA GLU A 51 9.610 -3.565 2.589 1.00 0.59 H new ATOM 0 HB2 GLU A 51 6.911 -4.628 1.697 1.00 0.59 H new ATOM 0 HB3 GLU A 51 7.844 -3.350 0.944 1.00 0.59 H new ATOM 0 HG2 GLU A 51 8.500 -6.319 1.047 1.00 0.81 H new ATOM 0 HG3 GLU A 51 8.188 -5.340 -0.373 1.00 0.81 H new ATOM 795 N GLY A 52 7.161 -3.668 4.689 1.00 0.40 N ATOM 796 CA GLY A 52 6.570 -2.926 5.776 1.00 0.37 C ATOM 797 C GLY A 52 7.598 -2.413 6.788 1.00 0.41 C ATOM 798 O GLY A 52 7.324 -2.319 7.980 1.00 0.43 O ATOM 0 H GLY A 52 6.979 -4.671 4.737 1.00 0.40 H new ATOM 0 HA2 GLY A 52 6.016 -2.079 5.370 1.00 0.37 H new ATOM 0 HA3 GLY A 52 5.849 -3.561 6.291 1.00 0.37 H new ATOM 802 N SER A 53 8.785 -2.026 6.327 1.00 0.43 N ATOM 803 CA SER A 53 9.650 -1.101 7.029 1.00 0.49 C ATOM 804 C SER A 53 10.507 -0.368 5.996 1.00 0.43 C ATOM 805 O SER A 53 11.675 -0.084 6.254 1.00 0.50 O ATOM 806 CB SER A 53 10.486 -1.886 8.047 1.00 0.62 C ATOM 807 OG SER A 53 11.268 -1.015 8.838 1.00 2.15 O ATOM 0 H SER A 53 9.172 -2.355 5.442 1.00 0.43 H new ATOM 0 HA SER A 53 9.083 -0.352 7.583 1.00 0.49 H new ATOM 0 HB2 SER A 53 9.828 -2.473 8.688 1.00 0.62 H new ATOM 0 HB3 SER A 53 11.134 -2.590 7.525 1.00 0.62 H new ATOM 0 HG SER A 53 11.699 -0.349 8.263 1.00 2.15 H new ATOM 813 N ASN A 54 9.931 -0.068 4.826 1.00 0.41 N ATOM 814 CA ASN A 54 10.689 0.404 3.674 1.00 0.39 C ATOM 815 C ASN A 54 9.997 1.588 3.020 1.00 0.44 C ATOM 816 O ASN A 54 10.615 2.620 2.779 1.00 0.60 O ATOM 817 CB ASN A 54 10.872 -0.759 2.675 1.00 0.53 C ATOM 818 CG ASN A 54 12.248 -0.822 2.022 1.00 0.65 C ATOM 819 OD1 ASN A 54 13.072 0.075 2.156 1.00 1.04 O ATOM 820 ND2 ASN A 54 12.520 -1.897 1.294 1.00 1.76 N ATOM 0 H ASN A 54 8.928 -0.147 4.657 1.00 0.41 H new ATOM 0 HA ASN A 54 11.671 0.745 4.003 1.00 0.39 H new ATOM 0 HB2 ASN A 54 10.687 -1.699 3.194 1.00 0.53 H new ATOM 0 HB3 ASN A 54 10.117 -0.672 1.894 1.00 0.53 H new ATOM 0 HD21 ASN A 54 13.427 -1.986 0.835 1.00 1.76 H new ATOM 0 HD22 ASN A 54 11.823 -2.634 1.193 1.00 1.76 H new ATOM 827 N LEU A 55 8.702 1.449 2.732 1.00 0.37 N ATOM 828 CA LEU A 55 7.981 2.481 1.993 1.00 0.38 C ATOM 829 C LEU A 55 7.918 3.786 2.783 1.00 0.42 C ATOM 830 O LEU A 55 7.897 4.870 2.206 1.00 0.51 O ATOM 831 CB LEU A 55 6.556 2.022 1.655 1.00 0.33 C ATOM 832 CG LEU A 55 6.497 0.642 0.987 1.00 0.32 C ATOM 833 CD1 LEU A 55 5.091 0.420 0.424 1.00 0.36 C ATOM 834 CD2 LEU A 55 7.541 0.503 -0.125 1.00 0.34 C ATOM 0 H LEU A 55 8.138 0.641 2.996 1.00 0.37 H new ATOM 0 HA LEU A 55 8.529 2.655 1.067 1.00 0.38 H new ATOM 0 HB2 LEU A 55 5.964 1.999 2.570 1.00 0.33 H new ATOM 0 HB3 LEU A 55 6.094 2.756 0.995 1.00 0.33 H new ATOM 0 HG LEU A 55 6.723 -0.115 1.738 1.00 0.32 H new ATOM 0 HD11 LEU A 55 5.040 -0.559 -0.053 1.00 0.36 H new ATOM 0 HD12 LEU A 55 4.363 0.467 1.234 1.00 0.36 H new ATOM 0 HD13 LEU A 55 4.867 1.193 -0.311 1.00 0.36 H new ATOM 0 HD21 LEU A 55 7.466 -0.488 -0.572 1.00 0.34 H new ATOM 0 HD22 LEU A 55 7.362 1.260 -0.888 1.00 0.34 H new ATOM 0 HD23 LEU A 55 8.538 0.638 0.293 1.00 0.34 H new ATOM 846 N THR A 56 7.809 3.668 4.105 1.00 0.40 N ATOM 847 CA THR A 56 7.626 4.782 5.029 1.00 0.47 C ATOM 848 C THR A 56 7.503 4.210 6.444 1.00 0.42 C ATOM 849 O THR A 56 7.274 3.011 6.608 1.00 0.40 O ATOM 850 CB THR A 56 6.436 5.690 4.627 1.00 0.54 C ATOM 851 OG1 THR A 56 5.989 6.466 5.724 1.00 0.71 O ATOM 852 CG2 THR A 56 5.225 4.946 4.066 1.00 0.42 C ATOM 0 H THR A 56 7.847 2.764 4.576 1.00 0.40 H new ATOM 0 HA THR A 56 8.492 5.443 4.991 1.00 0.47 H new ATOM 0 HB THR A 56 6.842 6.316 3.832 1.00 0.54 H new ATOM 0 HG1 THR A 56 5.239 7.030 5.442 1.00 0.71 H new ATOM 0 HG21 THR A 56 4.443 5.662 3.813 1.00 0.42 H new ATOM 0 HG22 THR A 56 5.518 4.397 3.171 1.00 0.42 H new ATOM 0 HG23 THR A 56 4.849 4.247 4.813 1.00 0.42 H new ATOM 860 N SER A 57 7.616 5.056 7.471 1.00 0.43 N ATOM 861 CA SER A 57 7.327 4.697 8.851 1.00 0.41 C ATOM 862 C SER A 57 5.880 4.226 9.000 1.00 0.43 C ATOM 863 O SER A 57 5.610 3.303 9.761 1.00 0.42 O ATOM 864 CB SER A 57 7.580 5.910 9.744 1.00 0.47 C ATOM 865 OG SER A 57 8.836 6.474 9.431 1.00 0.92 O ATOM 0 H SER A 57 7.916 6.024 7.359 1.00 0.43 H new ATOM 0 HA SER A 57 7.979 3.876 9.149 1.00 0.41 H new ATOM 0 HB2 SER A 57 6.792 6.650 9.602 1.00 0.47 H new ATOM 0 HB3 SER A 57 7.554 5.614 10.793 1.00 0.47 H new ATOM 0 HG SER A 57 8.996 7.253 10.003 1.00 0.92 H new ATOM 871 N TYR A 58 4.956 4.841 8.257 1.00 0.50 N ATOM 872 CA TYR A 58 3.562 4.404 8.164 1.00 0.53 C ATOM 873 C TYR A 58 3.508 2.977 7.620 1.00 0.54 C ATOM 874 O TYR A 58 2.733 2.157 8.092 1.00 0.91 O ATOM 875 CB TYR A 58 2.788 5.396 7.277 1.00 0.54 C ATOM 876 CG TYR A 58 1.550 6.011 7.904 1.00 0.69 C ATOM 877 CD1 TYR A 58 0.708 5.258 8.747 1.00 0.77 C ATOM 878 CD2 TYR A 58 1.265 7.369 7.665 1.00 0.88 C ATOM 879 CE1 TYR A 58 -0.350 5.892 9.423 1.00 1.02 C ATOM 880 CE2 TYR A 58 0.174 7.993 8.294 1.00 1.11 C ATOM 881 CZ TYR A 58 -0.626 7.259 9.199 1.00 1.18 C ATOM 882 OH TYR A 58 -1.660 7.860 9.852 1.00 1.43 O ATOM 0 H TYR A 58 5.159 5.668 7.696 1.00 0.50 H new ATOM 0 HA TYR A 58 3.093 4.394 9.148 1.00 0.53 H new ATOM 0 HB2 TYR A 58 3.464 6.200 6.988 1.00 0.54 H new ATOM 0 HB3 TYR A 58 2.493 4.883 6.362 1.00 0.54 H new ATOM 0 HD1 TYR A 58 0.875 4.198 8.873 1.00 0.77 H new ATOM 0 HD2 TYR A 58 1.891 7.936 6.992 1.00 0.88 H new ATOM 0 HE1 TYR A 58 -0.956 5.330 10.118 1.00 1.02 H new ATOM 0 HE2 TYR A 58 -0.052 9.029 8.087 1.00 1.11 H new ATOM 0 HH TYR A 58 -1.712 8.802 9.586 1.00 1.43 H new ATOM 892 N GLY A 59 4.432 2.627 6.726 1.00 0.43 N ATOM 893 CA GLY A 59 4.538 1.285 6.183 1.00 0.40 C ATOM 894 C GLY A 59 4.867 0.252 7.251 1.00 0.38 C ATOM 895 O GLY A 59 4.787 -0.939 6.984 1.00 0.41 O ATOM 0 H GLY A 59 5.129 3.275 6.360 1.00 0.43 H new ATOM 0 HA2 GLY A 59 3.599 1.017 5.699 1.00 0.40 H new ATOM 0 HA3 GLY A 59 5.310 1.267 5.414 1.00 0.40 H new ATOM 899 N ARG A 60 5.245 0.680 8.455 1.00 0.39 N ATOM 900 CA ARG A 60 5.648 -0.201 9.536 1.00 0.40 C ATOM 901 C ARG A 60 4.652 -0.204 10.686 1.00 0.41 C ATOM 902 O ARG A 60 4.861 -0.913 11.667 1.00 0.46 O ATOM 903 CB ARG A 60 7.020 0.285 10.008 1.00 0.47 C ATOM 904 CG ARG A 60 7.799 -0.702 10.889 1.00 0.52 C ATOM 905 CD ARG A 60 7.766 -0.255 12.357 1.00 1.48 C ATOM 906 NE ARG A 60 8.478 -1.192 13.239 1.00 1.31 N ATOM 907 CZ ARG A 60 8.339 -1.237 14.570 1.00 2.06 C ATOM 908 NH1 ARG A 60 7.474 -0.427 15.185 1.00 3.27 N ATOM 909 NH2 ARG A 60 9.070 -2.089 15.291 1.00 1.92 N ATOM 0 H ARG A 60 5.278 1.668 8.705 1.00 0.39 H new ATOM 0 HA ARG A 60 5.688 -1.230 9.179 1.00 0.40 H new ATOM 0 HB2 ARG A 60 7.625 0.520 9.132 1.00 0.47 H new ATOM 0 HB3 ARG A 60 6.887 1.214 10.562 1.00 0.47 H new ATOM 0 HG2 ARG A 60 7.368 -1.699 10.797 1.00 0.52 H new ATOM 0 HG3 ARG A 60 8.832 -0.768 10.546 1.00 0.52 H new ATOM 0 HD2 ARG A 60 8.214 0.735 12.444 1.00 1.48 H new ATOM 0 HD3 ARG A 60 6.730 -0.166 12.685 1.00 1.48 H new ATOM 0 HE ARG A 60 9.123 -1.854 12.807 1.00 1.31 H new ATOM 0 HH11 ARG A 60 6.915 0.230 14.641 1.00 3.27 H new ATOM 0 HH12 ARG A 60 7.372 -0.465 16.199 1.00 3.27 H new ATOM 0 HH21 ARG A 60 9.736 -2.708 14.828 1.00 1.92 H new ATOM 0 HH22 ARG A 60 8.963 -2.122 16.305 1.00 1.92 H new ATOM 923 N THR A 61 3.613 0.625 10.608 1.00 0.47 N ATOM 924 CA THR A 61 2.548 0.651 11.605 1.00 0.49 C ATOM 925 C THR A 61 1.690 -0.614 11.439 1.00 0.52 C ATOM 926 O THR A 61 2.226 -1.707 11.274 1.00 0.82 O ATOM 927 CB THR A 61 1.760 1.971 11.521 1.00 0.58 C ATOM 928 OG1 THR A 61 1.080 2.080 10.310 1.00 1.13 O ATOM 929 CG2 THR A 61 2.648 3.191 11.709 1.00 0.78 C ATOM 0 H THR A 61 3.487 1.297 9.851 1.00 0.47 H new ATOM 0 HA THR A 61 2.954 0.631 12.616 1.00 0.49 H new ATOM 0 HB THR A 61 1.040 1.944 12.339 1.00 0.58 H new ATOM 0 HG1 THR A 61 1.727 2.135 9.576 1.00 1.13 H new ATOM 0 HG21 THR A 61 2.043 4.095 11.641 1.00 0.78 H new ATOM 0 HG22 THR A 61 3.125 3.146 12.688 1.00 0.78 H new ATOM 0 HG23 THR A 61 3.413 3.207 10.933 1.00 0.78 H new ATOM 937 N ASN A 62 0.360 -0.534 11.514 1.00 0.50 N ATOM 938 CA ASN A 62 -0.415 -1.751 11.311 1.00 0.47 C ATOM 939 C ASN A 62 -0.312 -2.159 9.842 1.00 0.40 C ATOM 940 O ASN A 62 -0.217 -1.311 8.958 1.00 0.41 O ATOM 941 CB ASN A 62 -1.879 -1.577 11.745 1.00 0.64 C ATOM 942 CG ASN A 62 -2.024 -1.537 13.262 1.00 0.85 C ATOM 943 OD1 ASN A 62 -1.140 -1.956 13.996 1.00 1.58 O ATOM 944 ND2 ASN A 62 -3.152 -1.052 13.761 1.00 1.45 N ATOM 0 H ASN A 62 -0.176 0.313 11.703 1.00 0.50 H new ATOM 0 HA ASN A 62 -0.005 -2.543 11.938 1.00 0.47 H new ATOM 0 HB2 ASN A 62 -2.277 -0.656 11.318 1.00 0.64 H new ATOM 0 HB3 ASN A 62 -2.476 -2.397 11.345 1.00 0.64 H new ATOM 0 HD21 ASN A 62 -3.293 -1.024 14.771 1.00 1.45 H new ATOM 0 HD22 ASN A 62 -3.879 -0.706 13.135 1.00 1.45 H new ATOM 951 N GLU A 63 -0.389 -3.462 9.569 1.00 0.41 N ATOM 952 CA GLU A 63 -0.298 -4.009 8.217 1.00 0.42 C ATOM 953 C GLU A 63 -1.395 -3.430 7.307 1.00 0.49 C ATOM 954 O GLU A 63 -1.219 -3.278 6.101 1.00 0.56 O ATOM 955 CB GLU A 63 -0.332 -5.539 8.329 1.00 0.52 C ATOM 956 CG GLU A 63 0.011 -6.237 7.004 1.00 0.80 C ATOM 957 CD GLU A 63 0.533 -7.672 7.183 1.00 2.08 C ATOM 958 OE1 GLU A 63 0.709 -8.109 8.344 1.00 3.04 O ATOM 959 OE2 GLU A 63 0.808 -8.317 6.146 1.00 3.10 O ATOM 0 H GLU A 63 -0.518 -4.174 10.288 1.00 0.41 H new ATOM 0 HA GLU A 63 0.638 -3.720 7.740 1.00 0.42 H new ATOM 0 HB2 GLU A 63 0.372 -5.859 9.097 1.00 0.52 H new ATOM 0 HB3 GLU A 63 -1.323 -5.854 8.655 1.00 0.52 H new ATOM 0 HG2 GLU A 63 -0.878 -6.258 6.373 1.00 0.80 H new ATOM 0 HG3 GLU A 63 0.762 -5.649 6.477 1.00 0.80 H new ATOM 966 N ALA A 64 -2.522 -3.043 7.906 1.00 0.51 N ATOM 967 CA ALA A 64 -3.617 -2.372 7.228 1.00 0.60 C ATOM 968 C ALA A 64 -3.217 -1.008 6.660 1.00 0.58 C ATOM 969 O ALA A 64 -3.713 -0.587 5.616 1.00 0.64 O ATOM 970 CB ALA A 64 -4.779 -2.249 8.213 1.00 0.72 C ATOM 0 H ALA A 64 -2.697 -3.194 8.900 1.00 0.51 H new ATOM 0 HA ALA A 64 -3.915 -2.966 6.364 1.00 0.60 H new ATOM 0 HB1 ALA A 64 -5.616 -1.747 7.727 1.00 0.72 H new ATOM 0 HB2 ALA A 64 -5.089 -3.243 8.536 1.00 0.72 H new ATOM 0 HB3 ALA A 64 -4.462 -1.669 9.080 1.00 0.72 H new ATOM 976 N GLU A 65 -2.364 -0.271 7.367 1.00 0.53 N ATOM 977 CA GLU A 65 -1.882 1.018 6.896 1.00 0.55 C ATOM 978 C GLU A 65 -0.848 0.797 5.817 1.00 0.48 C ATOM 979 O GLU A 65 -0.992 1.344 4.734 1.00 0.72 O ATOM 980 CB GLU A 65 -1.311 1.851 8.034 1.00 0.59 C ATOM 981 CG GLU A 65 -2.244 1.765 9.235 1.00 0.73 C ATOM 982 CD GLU A 65 -2.229 3.059 10.023 1.00 0.99 C ATOM 983 OE1 GLU A 65 -2.978 3.969 9.599 1.00 1.75 O ATOM 984 OE2 GLU A 65 -1.445 3.124 10.998 1.00 1.92 O ATOM 0 H GLU A 65 -1.992 -0.550 8.275 1.00 0.53 H new ATOM 0 HA GLU A 65 -2.722 1.577 6.484 1.00 0.55 H new ATOM 0 HB2 GLU A 65 -0.319 1.489 8.303 1.00 0.59 H new ATOM 0 HB3 GLU A 65 -1.198 2.889 7.720 1.00 0.59 H new ATOM 0 HG2 GLU A 65 -3.258 1.551 8.898 1.00 0.73 H new ATOM 0 HG3 GLU A 65 -1.941 0.939 9.878 1.00 0.73 H new ATOM 991 N PHE A 66 0.121 -0.083 6.068 1.00 0.29 N ATOM 992 CA PHE A 66 1.084 -0.537 5.076 1.00 0.25 C ATOM 993 C PHE A 66 0.425 -0.765 3.708 1.00 0.24 C ATOM 994 O PHE A 66 0.870 -0.239 2.688 1.00 0.23 O ATOM 995 CB PHE A 66 1.752 -1.791 5.636 1.00 0.27 C ATOM 996 CG PHE A 66 2.503 -2.590 4.608 1.00 0.27 C ATOM 997 CD1 PHE A 66 3.788 -2.189 4.223 1.00 0.26 C ATOM 998 CD2 PHE A 66 1.913 -3.725 4.028 1.00 0.30 C ATOM 999 CE1 PHE A 66 4.471 -2.891 3.224 1.00 0.26 C ATOM 1000 CE2 PHE A 66 2.617 -4.458 3.062 1.00 0.30 C ATOM 1001 CZ PHE A 66 3.902 -4.042 2.667 1.00 0.28 C ATOM 0 H PHE A 66 0.258 -0.506 6.986 1.00 0.29 H new ATOM 0 HA PHE A 66 1.842 0.225 4.893 1.00 0.25 H new ATOM 0 HB2 PHE A 66 2.440 -1.501 6.430 1.00 0.27 H new ATOM 0 HB3 PHE A 66 0.990 -2.425 6.090 1.00 0.27 H new ATOM 0 HD1 PHE A 66 4.252 -1.337 4.698 1.00 0.26 H new ATOM 0 HD2 PHE A 66 0.921 -4.032 4.325 1.00 0.30 H new ATOM 0 HE1 PHE A 66 5.436 -2.545 2.883 1.00 0.26 H new ATOM 0 HE2 PHE A 66 2.174 -5.339 2.622 1.00 0.30 H new ATOM 0 HZ PHE A 66 4.451 -4.612 1.932 1.00 0.28 H new ATOM 1011 N PHE A 67 -0.661 -1.537 3.686 1.00 0.29 N ATOM 1012 CA PHE A 67 -1.439 -1.773 2.481 1.00 0.31 C ATOM 1013 C PHE A 67 -2.023 -0.469 1.913 1.00 0.33 C ATOM 1014 O PHE A 67 -2.024 -0.252 0.703 1.00 0.39 O ATOM 1015 CB PHE A 67 -2.541 -2.780 2.825 1.00 0.36 C ATOM 1016 CG PHE A 67 -3.489 -3.059 1.681 1.00 0.37 C ATOM 1017 CD1 PHE A 67 -4.636 -2.261 1.517 1.00 0.37 C ATOM 1018 CD2 PHE A 67 -3.221 -4.105 0.781 1.00 0.43 C ATOM 1019 CE1 PHE A 67 -5.511 -2.508 0.445 1.00 0.42 C ATOM 1020 CE2 PHE A 67 -4.106 -4.363 -0.280 1.00 0.48 C ATOM 1021 CZ PHE A 67 -5.251 -3.564 -0.446 1.00 0.47 C ATOM 0 H PHE A 67 -1.024 -2.016 4.510 1.00 0.29 H new ATOM 0 HA PHE A 67 -0.795 -2.176 1.700 1.00 0.31 H new ATOM 0 HB2 PHE A 67 -2.080 -3.716 3.139 1.00 0.36 H new ATOM 0 HB3 PHE A 67 -3.112 -2.405 3.674 1.00 0.36 H new ATOM 0 HD1 PHE A 67 -4.844 -1.461 2.212 1.00 0.37 H new ATOM 0 HD2 PHE A 67 -2.335 -4.710 0.905 1.00 0.43 H new ATOM 0 HE1 PHE A 67 -6.383 -1.886 0.306 1.00 0.42 H new ATOM 0 HE2 PHE A 67 -3.907 -5.173 -0.966 1.00 0.48 H new ATOM 0 HZ PHE A 67 -5.933 -3.762 -1.260 1.00 0.47 H new ATOM 1031 N ALA A 68 -2.555 0.404 2.767 1.00 0.32 N ATOM 1032 CA ALA A 68 -3.160 1.664 2.366 1.00 0.32 C ATOM 1033 C ALA A 68 -2.153 2.580 1.651 1.00 0.36 C ATOM 1034 O ALA A 68 -2.445 3.094 0.569 1.00 0.40 O ATOM 1035 CB ALA A 68 -3.775 2.316 3.607 1.00 0.30 C ATOM 0 H ALA A 68 -2.576 0.248 3.775 1.00 0.32 H new ATOM 0 HA ALA A 68 -3.947 1.481 1.635 1.00 0.32 H new ATOM 0 HB1 ALA A 68 -4.235 3.264 3.329 1.00 0.30 H new ATOM 0 HB2 ALA A 68 -4.532 1.655 4.028 1.00 0.30 H new ATOM 0 HB3 ALA A 68 -2.996 2.494 4.348 1.00 0.30 H new ATOM 1041 N GLU A 69 -0.961 2.787 2.223 1.00 0.40 N ATOM 1042 CA GLU A 69 0.119 3.496 1.540 1.00 0.49 C ATOM 1043 C GLU A 69 0.476 2.801 0.237 1.00 0.52 C ATOM 1044 O GLU A 69 0.732 3.475 -0.756 1.00 0.56 O ATOM 1045 CB GLU A 69 1.405 3.599 2.367 1.00 0.72 C ATOM 1046 CG GLU A 69 1.226 4.364 3.680 1.00 1.24 C ATOM 1047 CD GLU A 69 1.132 3.440 4.884 1.00 3.03 C ATOM 1048 OE1 GLU A 69 2.004 2.556 4.983 1.00 3.85 O ATOM 1049 OE2 GLU A 69 0.264 3.717 5.738 1.00 4.51 O ATOM 0 H GLU A 69 -0.723 2.470 3.163 1.00 0.40 H new ATOM 0 HA GLU A 69 -0.266 4.501 1.368 1.00 0.49 H new ATOM 0 HB2 GLU A 69 1.768 2.595 2.587 1.00 0.72 H new ATOM 0 HB3 GLU A 69 2.173 4.091 1.770 1.00 0.72 H new ATOM 0 HG2 GLU A 69 2.064 5.048 3.815 1.00 1.24 H new ATOM 0 HG3 GLU A 69 0.324 4.973 3.622 1.00 1.24 H new ATOM 1056 N ALA A 70 0.516 1.468 0.220 1.00 0.52 N ATOM 1057 CA ALA A 70 0.808 0.761 -1.011 1.00 0.58 C ATOM 1058 C ALA A 70 -0.188 1.182 -2.093 1.00 0.57 C ATOM 1059 O ALA A 70 0.228 1.444 -3.213 1.00 0.65 O ATOM 1060 CB ALA A 70 0.845 -0.752 -0.787 1.00 0.58 C ATOM 0 H ALA A 70 0.352 0.873 1.032 1.00 0.52 H new ATOM 0 HA ALA A 70 1.805 1.033 -1.358 1.00 0.58 H new ATOM 0 HB1 ALA A 70 1.066 -1.254 -1.729 1.00 0.58 H new ATOM 0 HB2 ALA A 70 1.618 -0.993 -0.057 1.00 0.58 H new ATOM 0 HB3 ALA A 70 -0.123 -1.089 -0.415 1.00 0.58 H new ATOM 1066 N PHE A 71 -1.478 1.313 -1.775 1.00 0.51 N ATOM 1067 CA PHE A 71 -2.475 1.815 -2.718 1.00 0.53 C ATOM 1068 C PHE A 71 -2.154 3.231 -3.194 1.00 0.55 C ATOM 1069 O PHE A 71 -2.149 3.471 -4.401 1.00 0.60 O ATOM 1070 CB PHE A 71 -3.885 1.732 -2.118 1.00 0.56 C ATOM 1071 CG PHE A 71 -4.817 0.862 -2.933 1.00 1.33 C ATOM 1072 CD1 PHE A 71 -5.291 1.313 -4.179 1.00 1.73 C ATOM 1073 CD2 PHE A 71 -5.187 -0.411 -2.464 1.00 2.78 C ATOM 1074 CE1 PHE A 71 -6.135 0.494 -4.952 1.00 2.41 C ATOM 1075 CE2 PHE A 71 -6.034 -1.227 -3.236 1.00 3.60 C ATOM 1076 CZ PHE A 71 -6.507 -0.776 -4.481 1.00 3.13 C ATOM 0 H PHE A 71 -1.858 1.074 -0.859 1.00 0.51 H new ATOM 0 HA PHE A 71 -2.443 1.173 -3.598 1.00 0.53 H new ATOM 0 HB2 PHE A 71 -3.821 1.338 -1.104 1.00 0.56 H new ATOM 0 HB3 PHE A 71 -4.304 2.736 -2.044 1.00 0.56 H new ATOM 0 HD1 PHE A 71 -5.007 2.289 -4.543 1.00 1.73 H new ATOM 0 HD2 PHE A 71 -4.821 -0.762 -1.511 1.00 2.78 H new ATOM 0 HE1 PHE A 71 -6.497 0.842 -5.908 1.00 2.41 H new ATOM 0 HE2 PHE A 71 -6.322 -2.202 -2.872 1.00 3.60 H new ATOM 0 HZ PHE A 71 -7.155 -1.405 -5.074 1.00 3.13 H new ATOM 1086 N ARG A 72 -1.905 4.174 -2.276 1.00 0.52 N ATOM 1087 CA ARG A 72 -1.493 5.539 -2.620 1.00 0.52 C ATOM 1088 C ARG A 72 -0.395 5.490 -3.686 1.00 0.59 C ATOM 1089 O ARG A 72 -0.605 5.911 -4.824 1.00 0.79 O ATOM 1090 CB ARG A 72 -1.036 6.264 -1.339 1.00 0.51 C ATOM 1091 CG ARG A 72 -0.243 7.557 -1.595 1.00 0.59 C ATOM 1092 CD ARG A 72 0.433 8.045 -0.311 1.00 0.86 C ATOM 1093 NE ARG A 72 1.648 8.832 -0.587 1.00 1.05 N ATOM 1094 CZ ARG A 72 2.243 9.639 0.292 1.00 1.11 C ATOM 1095 NH1 ARG A 72 1.771 9.739 1.533 1.00 1.85 N ATOM 1096 NH2 ARG A 72 3.281 10.378 -0.079 1.00 1.74 N ATOM 0 H ARG A 72 -1.984 4.010 -1.272 1.00 0.52 H new ATOM 0 HA ARG A 72 -2.328 6.100 -3.041 1.00 0.52 H new ATOM 0 HB2 ARG A 72 -1.913 6.502 -0.737 1.00 0.51 H new ATOM 0 HB3 ARG A 72 -0.420 5.584 -0.750 1.00 0.51 H new ATOM 0 HG2 ARG A 72 0.510 7.381 -2.363 1.00 0.59 H new ATOM 0 HG3 ARG A 72 -0.912 8.329 -1.975 1.00 0.59 H new ATOM 0 HD2 ARG A 72 -0.270 8.652 0.259 1.00 0.86 H new ATOM 0 HD3 ARG A 72 0.691 7.188 0.311 1.00 0.86 H new ATOM 0 HE ARG A 72 2.063 8.754 -1.516 1.00 1.05 H new ATOM 0 HH11 ARG A 72 0.953 9.198 1.813 1.00 1.85 H new ATOM 0 HH12 ARG A 72 2.228 10.357 2.204 1.00 1.85 H new ATOM 0 HH21 ARG A 72 3.625 10.329 -1.038 1.00 1.74 H new ATOM 0 HH22 ARG A 72 3.735 10.995 0.595 1.00 1.74 H new ATOM 1110 N LEU A 73 0.771 4.981 -3.297 1.00 0.43 N ATOM 1111 CA LEU A 73 1.990 4.964 -4.084 1.00 0.41 C ATOM 1112 C LEU A 73 1.794 4.221 -5.383 1.00 0.42 C ATOM 1113 O LEU A 73 2.389 4.580 -6.392 1.00 0.51 O ATOM 1114 CB LEU A 73 3.095 4.306 -3.274 1.00 0.39 C ATOM 1115 CG LEU A 73 3.705 5.134 -2.124 1.00 0.38 C ATOM 1116 CD1 LEU A 73 4.981 5.891 -2.525 1.00 0.61 C ATOM 1117 CD2 LEU A 73 2.795 6.164 -1.477 1.00 0.43 C ATOM 0 H LEU A 73 0.892 4.550 -2.380 1.00 0.43 H new ATOM 0 HA LEU A 73 2.263 5.991 -4.325 1.00 0.41 H new ATOM 0 HB2 LEU A 73 2.702 3.380 -2.854 1.00 0.39 H new ATOM 0 HB3 LEU A 73 3.899 4.031 -3.957 1.00 0.39 H new ATOM 0 HG LEU A 73 3.910 4.344 -1.401 1.00 0.38 H new ATOM 0 HD11 LEU A 73 5.356 6.452 -1.669 1.00 0.61 H new ATOM 0 HD12 LEU A 73 5.739 5.179 -2.852 1.00 0.61 H new ATOM 0 HD13 LEU A 73 4.755 6.580 -3.339 1.00 0.61 H new ATOM 0 HD21 LEU A 73 3.336 6.681 -0.684 1.00 0.43 H new ATOM 0 HD22 LEU A 73 2.473 6.887 -2.227 1.00 0.43 H new ATOM 0 HD23 LEU A 73 1.923 5.665 -1.055 1.00 0.43 H new ATOM 1129 N MET A 74 0.985 3.171 -5.359 1.00 0.42 N ATOM 1130 CA MET A 74 0.764 2.346 -6.525 1.00 0.47 C ATOM 1131 C MET A 74 0.202 3.166 -7.681 1.00 0.51 C ATOM 1132 O MET A 74 0.580 2.941 -8.831 1.00 0.52 O ATOM 1133 CB MET A 74 -0.127 1.155 -6.169 1.00 0.61 C ATOM 1134 CG MET A 74 -0.250 0.242 -7.376 1.00 1.04 C ATOM 1135 SD MET A 74 -1.787 0.390 -8.324 1.00 1.75 S ATOM 1136 CE MET A 74 -1.608 -1.085 -9.363 1.00 2.87 C ATOM 0 H MET A 74 0.468 2.873 -4.532 1.00 0.42 H new ATOM 0 HA MET A 74 1.722 1.950 -6.863 1.00 0.47 H new ATOM 0 HB2 MET A 74 0.297 0.608 -5.327 1.00 0.61 H new ATOM 0 HB3 MET A 74 -1.113 1.503 -5.860 1.00 0.61 H new ATOM 0 HG2 MET A 74 0.588 0.440 -8.045 1.00 1.04 H new ATOM 0 HG3 MET A 74 -0.151 -0.790 -7.039 1.00 1.04 H new ATOM 0 HE1 MET A 74 -2.469 -1.170 -10.026 1.00 2.87 H new ATOM 0 HE2 MET A 74 -0.698 -1.003 -9.958 1.00 2.87 H new ATOM 0 HE3 MET A 74 -1.549 -1.971 -8.730 1.00 2.87 H new ATOM 1146 N HIS A 75 -0.693 4.118 -7.402 1.00 0.57 N ATOM 1147 CA HIS A 75 -1.244 4.933 -8.473 1.00 0.68 C ATOM 1148 C HIS A 75 -0.429 6.198 -8.701 1.00 0.71 C ATOM 1149 O HIS A 75 -0.385 6.620 -9.852 1.00 1.12 O ATOM 1150 CB HIS A 75 -2.732 5.238 -8.269 1.00 0.78 C ATOM 1151 CG HIS A 75 -3.010 6.255 -7.198 1.00 0.78 C ATOM 1152 ND1 HIS A 75 -2.877 7.628 -7.328 1.00 0.85 N ATOM 1153 CD2 HIS A 75 -3.374 5.970 -5.914 1.00 0.92 C ATOM 1154 CE1 HIS A 75 -3.128 8.171 -6.120 1.00 1.02 C ATOM 1155 NE2 HIS A 75 -3.450 7.182 -5.260 1.00 1.06 N ATOM 0 H HIS A 75 -1.040 4.335 -6.468 1.00 0.57 H new ATOM 0 HA HIS A 75 -1.172 4.339 -9.384 1.00 0.68 H new ATOM 0 HB2 HIS A 75 -3.151 5.594 -9.210 1.00 0.78 H new ATOM 0 HB3 HIS A 75 -3.250 4.312 -8.019 1.00 0.78 H new ATOM 0 HD1 HIS A 75 -2.634 8.134 -8.180 1.00 0.85 H new ATOM 0 HD2 HIS A 75 -3.564 4.993 -5.495 1.00 0.92 H new ATOM 0 HE1 HIS A 75 -3.079 9.223 -5.880 1.00 1.02 H new ATOM 1164 N SER A 76 0.117 6.812 -7.638 1.00 0.62 N ATOM 1165 CA SER A 76 0.749 8.129 -7.572 1.00 0.65 C ATOM 1166 C SER A 76 1.011 8.791 -8.916 1.00 0.62 C ATOM 1167 O SER A 76 1.792 8.318 -9.732 1.00 0.56 O ATOM 1168 CB SER A 76 2.015 8.053 -6.730 1.00 0.68 C ATOM 1169 OG SER A 76 1.611 7.980 -5.381 1.00 1.23 O ATOM 0 H SER A 76 0.125 6.355 -6.726 1.00 0.62 H new ATOM 0 HA SER A 76 0.021 8.785 -7.094 1.00 0.65 H new ATOM 0 HB2 SER A 76 2.607 7.180 -7.003 1.00 0.68 H new ATOM 0 HB3 SER A 76 2.642 8.928 -6.898 1.00 0.68 H new ATOM 0 HG SER A 76 2.035 8.703 -4.873 1.00 1.23 H new ATOM 1175 N THR A 77 0.358 9.935 -9.102 1.00 0.73 N ATOM 1176 CA THR A 77 0.479 10.804 -10.259 1.00 0.78 C ATOM 1177 C THR A 77 1.948 11.021 -10.608 1.00 0.74 C ATOM 1178 O THR A 77 2.348 10.937 -11.770 1.00 0.75 O ATOM 1179 CB THR A 77 -0.214 12.125 -9.914 1.00 0.96 C ATOM 1180 OG1 THR A 77 0.135 12.497 -8.593 1.00 0.98 O ATOM 1181 CG2 THR A 77 -1.735 11.963 -9.953 1.00 1.09 C ATOM 0 H THR A 77 -0.302 10.295 -8.413 1.00 0.73 H new ATOM 0 HA THR A 77 0.008 10.356 -11.134 1.00 0.78 H new ATOM 0 HB THR A 77 0.100 12.876 -10.639 1.00 0.96 H new ATOM 0 HG1 THR A 77 -0.303 13.343 -8.365 1.00 0.98 H new ATOM 0 HG21 THR A 77 -2.209 12.913 -9.705 1.00 1.09 H new ATOM 0 HG22 THR A 77 -2.043 11.654 -10.952 1.00 1.09 H new ATOM 0 HG23 THR A 77 -2.039 11.206 -9.230 1.00 1.09 H new ATOM 1189 N ASP A 78 2.768 11.264 -9.589 1.00 0.76 N ATOM 1190 CA ASP A 78 4.202 11.184 -9.772 1.00 0.75 C ATOM 1191 C ASP A 78 4.599 9.726 -10.014 1.00 0.65 C ATOM 1192 O ASP A 78 4.715 8.925 -9.086 1.00 0.60 O ATOM 1193 CB ASP A 78 4.952 11.766 -8.578 1.00 0.89 C ATOM 1194 CG ASP A 78 6.436 11.446 -8.721 1.00 0.99 C ATOM 1195 OD1 ASP A 78 6.900 11.386 -9.885 1.00 1.57 O ATOM 1196 OD2 ASP A 78 7.068 11.176 -7.678 1.00 2.21 O ATOM 0 H ASP A 78 2.465 11.513 -8.647 1.00 0.76 H new ATOM 0 HA ASP A 78 4.479 11.781 -10.641 1.00 0.75 H new ATOM 0 HB2 ASP A 78 4.802 12.845 -8.529 1.00 0.89 H new ATOM 0 HB3 ASP A 78 4.564 11.347 -7.649 1.00 0.89 H new ATOM 1201 N HIS A 79 4.864 9.398 -11.280 1.00 0.65 N ATOM 1202 CA HIS A 79 5.354 8.084 -11.667 1.00 0.61 C ATOM 1203 C HIS A 79 6.551 7.652 -10.829 1.00 0.59 C ATOM 1204 O HIS A 79 6.713 6.465 -10.557 1.00 0.54 O ATOM 1205 CB HIS A 79 5.678 8.034 -13.164 1.00 0.69 C ATOM 1206 CG HIS A 79 6.885 8.842 -13.578 1.00 1.86 C ATOM 1207 ND1 HIS A 79 6.872 10.146 -14.040 1.00 3.06 N ATOM 1208 CD2 HIS A 79 8.180 8.400 -13.578 1.00 3.13 C ATOM 1209 CE1 HIS A 79 8.147 10.490 -14.309 1.00 4.23 C ATOM 1210 NE2 HIS A 79 8.958 9.447 -14.034 1.00 4.35 N ATOM 0 H HIS A 79 4.743 10.040 -12.063 1.00 0.65 H new ATOM 0 HA HIS A 79 4.553 7.371 -11.472 1.00 0.61 H new ATOM 0 HB2 HIS A 79 5.837 6.995 -13.452 1.00 0.69 H new ATOM 0 HB3 HIS A 79 4.811 8.390 -13.721 1.00 0.69 H new ATOM 0 HD2 HIS A 79 8.527 7.422 -13.279 1.00 3.13 H new ATOM 0 HE1 HIS A 79 8.469 11.450 -14.686 1.00 4.23 H new ATOM 0 HE2 HIS A 79 9.972 9.434 -14.144 1.00 4.35 H new ATOM 1219 N ALA A 80 7.418 8.588 -10.452 1.00 0.65 N ATOM 1220 CA ALA A 80 8.577 8.255 -9.650 1.00 0.68 C ATOM 1221 C ALA A 80 8.147 7.629 -8.330 1.00 0.63 C ATOM 1222 O ALA A 80 8.685 6.588 -7.980 1.00 0.59 O ATOM 1223 CB ALA A 80 9.442 9.477 -9.397 1.00 0.79 C ATOM 0 H ALA A 80 7.335 9.576 -10.691 1.00 0.65 H new ATOM 0 HA ALA A 80 9.172 7.531 -10.207 1.00 0.68 H new ATOM 0 HB1 ALA A 80 10.304 9.194 -8.792 1.00 0.79 H new ATOM 0 HB2 ALA A 80 9.784 9.884 -10.349 1.00 0.79 H new ATOM 0 HB3 ALA A 80 8.860 10.232 -8.868 1.00 0.79 H new ATOM 1229 N GLU A 81 7.190 8.226 -7.608 1.00 0.64 N ATOM 1230 CA GLU A 81 6.656 7.682 -6.357 1.00 0.61 C ATOM 1231 C GLU A 81 6.341 6.196 -6.521 1.00 0.45 C ATOM 1232 O GLU A 81 6.678 5.373 -5.668 1.00 0.40 O ATOM 1233 CB GLU A 81 5.421 8.466 -5.863 1.00 0.71 C ATOM 1234 CG GLU A 81 5.582 9.037 -4.441 1.00 1.07 C ATOM 1235 CD GLU A 81 4.237 9.498 -3.842 1.00 2.24 C ATOM 1236 OE1 GLU A 81 3.390 9.994 -4.616 1.00 3.37 O ATOM 1237 OE2 GLU A 81 4.016 9.325 -2.618 1.00 2.95 O ATOM 0 H GLU A 81 6.761 9.110 -7.881 1.00 0.64 H new ATOM 0 HA GLU A 81 7.423 7.794 -5.590 1.00 0.61 H new ATOM 0 HB2 GLU A 81 5.220 9.285 -6.554 1.00 0.71 H new ATOM 0 HB3 GLU A 81 4.551 7.810 -5.886 1.00 0.71 H new ATOM 0 HG2 GLU A 81 6.025 8.279 -3.795 1.00 1.07 H new ATOM 0 HG3 GLU A 81 6.274 9.879 -4.466 1.00 1.07 H new ATOM 1244 N ARG A 82 5.745 5.843 -7.658 1.00 0.39 N ATOM 1245 CA ARG A 82 5.396 4.453 -7.925 1.00 0.30 C ATOM 1246 C ARG A 82 6.659 3.617 -7.987 1.00 0.31 C ATOM 1247 O ARG A 82 6.759 2.591 -7.321 1.00 0.29 O ATOM 1248 CB ARG A 82 4.634 4.322 -9.243 1.00 0.29 C ATOM 1249 CG ARG A 82 3.351 5.148 -9.242 1.00 0.36 C ATOM 1250 CD ARG A 82 2.941 5.493 -10.670 1.00 0.37 C ATOM 1251 NE ARG A 82 1.726 4.783 -11.087 1.00 0.53 N ATOM 1252 CZ ARG A 82 1.678 3.547 -11.600 1.00 1.47 C ATOM 1253 NH1 ARG A 82 2.805 2.879 -11.853 1.00 3.08 N ATOM 1254 NH2 ARG A 82 0.504 2.978 -11.875 1.00 1.43 N ATOM 0 H ARG A 82 5.496 6.495 -8.402 1.00 0.39 H new ATOM 0 HA ARG A 82 4.754 4.099 -7.119 1.00 0.30 H new ATOM 0 HB2 ARG A 82 5.273 4.644 -10.065 1.00 0.29 H new ATOM 0 HB3 ARG A 82 4.391 3.274 -9.420 1.00 0.29 H new ATOM 0 HG2 ARG A 82 2.552 4.591 -8.752 1.00 0.36 H new ATOM 0 HG3 ARG A 82 3.500 6.063 -8.668 1.00 0.36 H new ATOM 0 HD2 ARG A 82 2.776 6.568 -10.749 1.00 0.37 H new ATOM 0 HD3 ARG A 82 3.756 5.244 -11.350 1.00 0.37 H new ATOM 0 HE ARG A 82 0.839 5.275 -10.976 1.00 0.53 H new ATOM 0 HH11 ARG A 82 3.708 3.310 -11.656 1.00 3.08 H new ATOM 0 HH12 ARG A 82 2.763 1.938 -12.244 1.00 3.08 H new ATOM 0 HH21 ARG A 82 -0.363 3.484 -11.695 1.00 1.43 H new ATOM 0 HH22 ARG A 82 0.473 2.036 -12.266 1.00 1.43 H new ATOM 1268 N LEU A 83 7.629 4.041 -8.798 1.00 0.39 N ATOM 1269 CA LEU A 83 8.897 3.346 -8.911 1.00 0.45 C ATOM 1270 C LEU A 83 9.716 3.387 -7.628 1.00 0.47 C ATOM 1271 O LEU A 83 10.597 2.551 -7.491 1.00 0.55 O ATOM 1272 CB LEU A 83 9.744 3.864 -10.078 1.00 0.56 C ATOM 1273 CG LEU A 83 9.334 3.325 -11.454 1.00 0.58 C ATOM 1274 CD1 LEU A 83 8.897 1.860 -11.443 1.00 0.56 C ATOM 1275 CD2 LEU A 83 8.213 4.154 -12.080 1.00 0.56 C ATOM 0 H LEU A 83 7.552 4.870 -9.388 1.00 0.39 H new ATOM 0 HA LEU A 83 8.631 2.307 -9.106 1.00 0.45 H new ATOM 0 HB2 LEU A 83 9.686 4.952 -10.097 1.00 0.56 H new ATOM 0 HB3 LEU A 83 10.787 3.604 -9.896 1.00 0.56 H new ATOM 0 HG LEU A 83 10.242 3.403 -12.052 1.00 0.58 H new ATOM 0 HD11 LEU A 83 8.623 1.554 -12.453 1.00 0.56 H new ATOM 0 HD12 LEU A 83 9.718 1.238 -11.086 1.00 0.56 H new ATOM 0 HD13 LEU A 83 8.038 1.741 -10.783 1.00 0.56 H new ATOM 0 HD21 LEU A 83 7.953 3.738 -13.053 1.00 0.56 H new ATOM 0 HD22 LEU A 83 7.338 4.132 -11.431 1.00 0.56 H new ATOM 0 HD23 LEU A 83 8.547 5.184 -12.203 1.00 0.56 H new ATOM 1287 N LYS A 84 9.467 4.285 -6.673 1.00 0.45 N ATOM 1288 CA LYS A 84 10.095 4.120 -5.367 1.00 0.44 C ATOM 1289 C LYS A 84 9.499 2.872 -4.738 1.00 0.38 C ATOM 1290 O LYS A 84 10.240 1.984 -4.331 1.00 0.41 O ATOM 1291 CB LYS A 84 9.920 5.358 -4.473 1.00 0.49 C ATOM 1292 CG LYS A 84 10.982 6.435 -4.753 1.00 0.64 C ATOM 1293 CD LYS A 84 10.356 7.764 -5.190 1.00 1.18 C ATOM 1294 CE LYS A 84 11.412 8.853 -5.407 1.00 1.20 C ATOM 1295 NZ LYS A 84 11.993 9.327 -4.132 1.00 1.55 N ATOM 0 H LYS A 84 8.861 5.100 -6.773 1.00 0.45 H new ATOM 0 HA LYS A 84 11.173 4.008 -5.482 1.00 0.44 H new ATOM 0 HB2 LYS A 84 8.927 5.780 -4.631 1.00 0.49 H new ATOM 0 HB3 LYS A 84 9.976 5.059 -3.426 1.00 0.49 H new ATOM 0 HG2 LYS A 84 11.581 6.595 -3.856 1.00 0.64 H new ATOM 0 HG3 LYS A 84 11.660 6.081 -5.530 1.00 0.64 H new ATOM 0 HD2 LYS A 84 9.795 7.614 -6.112 1.00 1.18 H new ATOM 0 HD3 LYS A 84 9.644 8.095 -4.434 1.00 1.18 H new ATOM 0 HE2 LYS A 84 12.206 8.465 -6.045 1.00 1.20 H new ATOM 0 HE3 LYS A 84 10.962 9.694 -5.934 1.00 1.20 H new ATOM 0 HZ1 LYS A 84 12.639 10.120 -4.319 1.00 1.55 H new ATOM 0 HZ2 LYS A 84 11.231 9.643 -3.499 1.00 1.55 H new ATOM 0 HZ3 LYS A 84 12.518 8.551 -3.680 1.00 1.55 H new ATOM 1309 N VAL A 85 8.172 2.759 -4.704 1.00 0.34 N ATOM 1310 CA VAL A 85 7.565 1.558 -4.154 1.00 0.31 C ATOM 1311 C VAL A 85 8.020 0.305 -4.883 1.00 0.30 C ATOM 1312 O VAL A 85 8.329 -0.657 -4.206 1.00 0.45 O ATOM 1313 CB VAL A 85 6.042 1.686 -4.031 1.00 0.31 C ATOM 1314 CG1 VAL A 85 5.353 0.383 -3.604 1.00 0.32 C ATOM 1315 CG2 VAL A 85 5.812 2.703 -2.920 1.00 0.37 C ATOM 0 H VAL A 85 7.517 3.464 -5.041 1.00 0.34 H new ATOM 0 HA VAL A 85 7.928 1.446 -3.132 1.00 0.31 H new ATOM 0 HB VAL A 85 5.630 1.963 -5.001 1.00 0.31 H new ATOM 0 HG11 VAL A 85 4.277 0.545 -3.537 1.00 0.32 H new ATOM 0 HG12 VAL A 85 5.557 -0.395 -4.340 1.00 0.32 H new ATOM 0 HG13 VAL A 85 5.734 0.071 -2.632 1.00 0.32 H new ATOM 0 HG21 VAL A 85 4.741 2.847 -2.774 1.00 0.37 H new ATOM 0 HG22 VAL A 85 6.258 2.338 -1.995 1.00 0.37 H new ATOM 0 HG23 VAL A 85 6.272 3.652 -3.195 1.00 0.37 H new ATOM 1325 N GLN A 86 8.107 0.246 -6.210 1.00 0.35 N ATOM 1326 CA GLN A 86 8.599 -0.994 -6.802 1.00 0.46 C ATOM 1327 C GLN A 86 10.074 -1.226 -6.490 1.00 0.62 C ATOM 1328 O GLN A 86 10.458 -2.336 -6.143 1.00 0.76 O ATOM 1329 CB GLN A 86 8.416 -1.014 -8.327 1.00 0.51 C ATOM 1330 CG GLN A 86 7.021 -1.483 -8.738 1.00 0.68 C ATOM 1331 CD GLN A 86 7.063 -2.255 -10.052 1.00 1.02 C ATOM 1332 OE1 GLN A 86 7.444 -1.719 -11.085 1.00 1.62 O ATOM 1333 NE2 GLN A 86 6.701 -3.532 -10.035 1.00 1.71 N ATOM 0 H GLN A 86 7.861 0.991 -6.861 1.00 0.35 H new ATOM 0 HA GLN A 86 8.004 -1.791 -6.356 1.00 0.46 H new ATOM 0 HB2 GLN A 86 8.593 -0.015 -8.725 1.00 0.51 H new ATOM 0 HB3 GLN A 86 9.163 -1.671 -8.772 1.00 0.51 H new ATOM 0 HG2 GLN A 86 6.602 -2.115 -7.955 1.00 0.68 H new ATOM 0 HG3 GLN A 86 6.361 -0.622 -8.840 1.00 0.68 H new ATOM 0 HE21 GLN A 86 6.386 -3.961 -9.165 1.00 1.71 H new ATOM 0 HE22 GLN A 86 6.738 -4.084 -10.892 1.00 1.71 H new ATOM 1342 N LYS A 87 10.926 -0.219 -6.672 1.00 0.64 N ATOM 1343 CA LYS A 87 12.361 -0.361 -6.531 1.00 0.78 C ATOM 1344 C LYS A 87 12.715 -0.880 -5.141 1.00 0.77 C ATOM 1345 O LYS A 87 13.509 -1.806 -5.012 1.00 0.89 O ATOM 1346 CB LYS A 87 12.999 0.997 -6.838 1.00 0.89 C ATOM 1347 CG LYS A 87 14.510 0.890 -6.711 1.00 0.99 C ATOM 1348 CD LYS A 87 15.198 2.186 -7.127 1.00 1.01 C ATOM 1349 CE LYS A 87 16.648 1.788 -7.373 1.00 1.82 C ATOM 1350 NZ LYS A 87 17.531 2.953 -7.593 1.00 2.27 N ATOM 0 H LYS A 87 10.630 0.724 -6.924 1.00 0.64 H new ATOM 0 HA LYS A 87 12.752 -1.098 -7.233 1.00 0.78 H new ATOM 0 HB2 LYS A 87 12.730 1.317 -7.845 1.00 0.89 H new ATOM 0 HB3 LYS A 87 12.619 1.753 -6.151 1.00 0.89 H new ATOM 0 HG2 LYS A 87 14.774 0.651 -5.681 1.00 0.99 H new ATOM 0 HG3 LYS A 87 14.871 0.070 -7.331 1.00 0.99 H new ATOM 0 HD2 LYS A 87 14.744 2.606 -8.025 1.00 1.01 H new ATOM 0 HD3 LYS A 87 15.121 2.944 -6.347 1.00 1.01 H new ATOM 0 HE2 LYS A 87 17.013 1.217 -6.520 1.00 1.82 H new ATOM 0 HE3 LYS A 87 16.698 1.131 -8.241 1.00 1.82 H new ATOM 0 HZ1 LYS A 87 18.505 2.625 -7.755 1.00 2.27 H new ATOM 0 HZ2 LYS A 87 17.202 3.486 -8.423 1.00 2.27 H new ATOM 0 HZ3 LYS A 87 17.508 3.569 -6.755 1.00 2.27 H new ATOM 1364 N ASN A 88 12.155 -0.258 -4.106 1.00 0.67 N ATOM 1365 CA ASN A 88 12.332 -0.703 -2.734 1.00 0.56 C ATOM 1366 C ASN A 88 11.613 -2.033 -2.530 1.00 0.68 C ATOM 1367 O ASN A 88 12.196 -2.967 -1.990 1.00 1.37 O ATOM 1368 CB ASN A 88 11.809 0.367 -1.765 1.00 0.42 C ATOM 1369 CG ASN A 88 12.730 1.580 -1.740 1.00 0.58 C ATOM 1370 OD1 ASN A 88 12.458 2.607 -2.349 1.00 1.82 O ATOM 1371 ND2 ASN A 88 13.864 1.470 -1.062 1.00 1.72 N ATOM 0 H ASN A 88 11.566 0.569 -4.200 1.00 0.67 H new ATOM 0 HA ASN A 88 13.392 -0.852 -2.530 1.00 0.56 H new ATOM 0 HB2 ASN A 88 10.806 0.674 -2.063 1.00 0.42 H new ATOM 0 HB3 ASN A 88 11.729 -0.053 -0.763 1.00 0.42 H new ATOM 0 HD21 ASN A 88 14.524 2.247 -1.043 1.00 1.72 H new ATOM 0 HD22 ASN A 88 14.076 0.608 -0.560 1.00 1.72 H new ATOM 1378 N ALA A 89 10.353 -2.104 -2.962 1.00 0.60 N ATOM 1379 CA ALA A 89 9.426 -3.192 -2.696 1.00 0.53 C ATOM 1380 C ALA A 89 8.893 -3.810 -3.992 1.00 0.58 C ATOM 1381 O ALA A 89 7.717 -3.644 -4.336 1.00 0.51 O ATOM 1382 CB ALA A 89 8.252 -2.668 -1.869 1.00 0.42 C ATOM 0 H ALA A 89 9.937 -1.368 -3.533 1.00 0.60 H new ATOM 0 HA ALA A 89 9.964 -3.965 -2.147 1.00 0.53 H new ATOM 0 HB1 ALA A 89 7.556 -3.482 -1.669 1.00 0.42 H new ATOM 0 HB2 ALA A 89 8.622 -2.266 -0.926 1.00 0.42 H new ATOM 0 HB3 ALA A 89 7.740 -1.881 -2.422 1.00 0.42 H new ATOM 1388 N PRO A 90 9.685 -4.650 -4.668 1.00 0.67 N ATOM 1389 CA PRO A 90 9.305 -5.242 -5.947 1.00 0.74 C ATOM 1390 C PRO A 90 8.176 -6.277 -5.823 1.00 0.85 C ATOM 1391 O PRO A 90 7.794 -6.898 -6.811 1.00 1.57 O ATOM 1392 CB PRO A 90 10.603 -5.852 -6.492 1.00 0.79 C ATOM 1393 CG PRO A 90 11.421 -6.147 -5.235 1.00 0.81 C ATOM 1394 CD PRO A 90 11.050 -4.989 -4.313 1.00 0.76 C ATOM 0 HA PRO A 90 8.888 -4.495 -6.622 1.00 0.74 H new ATOM 0 HB2 PRO A 90 10.409 -6.758 -7.066 1.00 0.79 H new ATOM 0 HB3 PRO A 90 11.123 -5.160 -7.155 1.00 0.79 H new ATOM 0 HG2 PRO A 90 11.160 -7.111 -4.799 1.00 0.81 H new ATOM 0 HG3 PRO A 90 12.490 -6.171 -5.444 1.00 0.81 H new ATOM 0 HD2 PRO A 90 11.125 -5.279 -3.265 1.00 0.76 H new ATOM 0 HD3 PRO A 90 11.718 -4.140 -4.457 1.00 0.76 H new ATOM 1402 N LYS A 91 7.621 -6.457 -4.623 1.00 0.70 N ATOM 1403 CA LYS A 91 6.671 -7.492 -4.264 1.00 0.72 C ATOM 1404 C LYS A 91 5.381 -6.861 -3.725 1.00 0.61 C ATOM 1405 O LYS A 91 4.294 -7.244 -4.147 1.00 0.65 O ATOM 1406 CB LYS A 91 7.369 -8.496 -3.329 1.00 0.87 C ATOM 1407 CG LYS A 91 8.184 -7.835 -2.202 1.00 1.46 C ATOM 1408 CD LYS A 91 8.883 -8.860 -1.297 1.00 1.48 C ATOM 1409 CE LYS A 91 10.356 -8.464 -1.100 1.00 2.91 C ATOM 1410 NZ LYS A 91 10.874 -8.784 0.246 1.00 3.32 N ATOM 0 H LYS A 91 7.840 -5.846 -3.837 1.00 0.70 H new ATOM 0 HA LYS A 91 6.345 -8.068 -5.130 1.00 0.72 H new ATOM 0 HB2 LYS A 91 6.617 -9.148 -2.886 1.00 0.87 H new ATOM 0 HB3 LYS A 91 8.031 -9.129 -3.920 1.00 0.87 H new ATOM 0 HG2 LYS A 91 8.932 -7.173 -2.640 1.00 1.46 H new ATOM 0 HG3 LYS A 91 7.523 -7.214 -1.598 1.00 1.46 H new ATOM 0 HD2 LYS A 91 8.378 -8.910 -0.332 1.00 1.48 H new ATOM 0 HD3 LYS A 91 8.820 -9.853 -1.742 1.00 1.48 H new ATOM 0 HE2 LYS A 91 10.965 -8.974 -1.846 1.00 2.91 H new ATOM 0 HE3 LYS A 91 10.464 -7.394 -1.278 1.00 2.91 H new ATOM 0 HZ1 LYS A 91 11.819 -9.209 0.162 1.00 3.32 H new ATOM 0 HZ2 LYS A 91 10.935 -7.913 0.811 1.00 3.32 H new ATOM 0 HZ3 LYS A 91 10.233 -9.455 0.714 1.00 3.32 H new ATOM 1424 N THR A 92 5.463 -5.849 -2.856 1.00 0.52 N ATOM 1425 CA THR A 92 4.293 -5.124 -2.358 1.00 0.42 C ATOM 1426 C THR A 92 3.500 -4.505 -3.502 1.00 0.40 C ATOM 1427 O THR A 92 2.278 -4.616 -3.549 1.00 0.41 O ATOM 1428 CB THR A 92 4.756 -4.037 -1.388 1.00 0.37 C ATOM 1429 OG1 THR A 92 5.726 -4.617 -0.556 1.00 0.40 O ATOM 1430 CG2 THR A 92 3.639 -3.490 -0.495 1.00 0.35 C ATOM 0 H THR A 92 6.347 -5.509 -2.477 1.00 0.52 H new ATOM 0 HA THR A 92 3.637 -5.826 -1.843 1.00 0.42 H new ATOM 0 HB THR A 92 5.128 -3.200 -1.979 1.00 0.37 H new ATOM 0 HG1 THR A 92 5.312 -4.887 0.290 1.00 0.40 H new ATOM 0 HG21 THR A 92 4.044 -2.723 0.166 1.00 0.35 H new ATOM 0 HG22 THR A 92 2.856 -3.057 -1.117 1.00 0.35 H new ATOM 0 HG23 THR A 92 3.221 -4.300 0.103 1.00 0.35 H new ATOM 1438 N PHE A 93 4.183 -3.860 -4.449 1.00 0.39 N ATOM 1439 CA PHE A 93 3.490 -3.278 -5.595 1.00 0.40 C ATOM 1440 C PHE A 93 2.719 -4.335 -6.350 1.00 0.46 C ATOM 1441 O PHE A 93 1.562 -4.149 -6.725 1.00 0.49 O ATOM 1442 CB PHE A 93 4.507 -2.642 -6.533 1.00 0.43 C ATOM 1443 CG PHE A 93 3.927 -1.617 -7.489 1.00 0.56 C ATOM 1444 CD1 PHE A 93 3.209 -2.026 -8.630 1.00 1.97 C ATOM 1445 CD2 PHE A 93 4.109 -0.244 -7.240 1.00 2.16 C ATOM 1446 CE1 PHE A 93 2.665 -1.069 -9.503 1.00 2.07 C ATOM 1447 CE2 PHE A 93 3.577 0.711 -8.120 1.00 2.21 C ATOM 1448 CZ PHE A 93 2.848 0.302 -9.248 1.00 0.96 C ATOM 0 H PHE A 93 5.195 -3.730 -4.446 1.00 0.39 H new ATOM 0 HA PHE A 93 2.791 -2.526 -5.229 1.00 0.40 H new ATOM 0 HB2 PHE A 93 5.284 -2.164 -5.936 1.00 0.43 H new ATOM 0 HB3 PHE A 93 4.989 -3.429 -7.113 1.00 0.43 H new ATOM 0 HD1 PHE A 93 3.076 -3.078 -8.834 1.00 1.97 H new ATOM 0 HD2 PHE A 93 4.660 0.076 -6.368 1.00 2.16 H new ATOM 0 HE1 PHE A 93 2.106 -1.386 -10.371 1.00 2.07 H new ATOM 0 HE2 PHE A 93 3.729 1.763 -7.929 1.00 2.21 H new ATOM 0 HZ PHE A 93 2.429 1.038 -9.918 1.00 0.96 H new ATOM 1458 N GLN A 94 3.401 -5.450 -6.577 1.00 0.54 N ATOM 1459 CA GLN A 94 2.828 -6.569 -7.280 1.00 0.65 C ATOM 1460 C GLN A 94 1.540 -7.018 -6.581 1.00 0.63 C ATOM 1461 O GLN A 94 0.591 -7.424 -7.242 1.00 0.67 O ATOM 1462 CB GLN A 94 3.868 -7.692 -7.365 1.00 0.80 C ATOM 1463 CG GLN A 94 3.600 -8.583 -8.574 1.00 1.16 C ATOM 1464 CD GLN A 94 4.615 -9.722 -8.640 1.00 1.35 C ATOM 1465 OE1 GLN A 94 4.767 -10.482 -7.691 1.00 1.39 O ATOM 1466 NE2 GLN A 94 5.338 -9.859 -9.745 1.00 2.44 N ATOM 0 H GLN A 94 4.365 -5.595 -6.276 1.00 0.54 H new ATOM 0 HA GLN A 94 2.558 -6.284 -8.297 1.00 0.65 H new ATOM 0 HB2 GLN A 94 4.868 -7.264 -7.437 1.00 0.80 H new ATOM 0 HB3 GLN A 94 3.841 -8.289 -6.454 1.00 0.80 H new ATOM 0 HG2 GLN A 94 2.591 -8.991 -8.515 1.00 1.16 H new ATOM 0 HG3 GLN A 94 3.651 -7.990 -9.487 1.00 1.16 H new ATOM 0 HE21 GLN A 94 5.200 -9.219 -10.527 1.00 2.44 H new ATOM 0 HE22 GLN A 94 6.031 -10.604 -9.812 1.00 2.44 H new ATOM 1475 N PHE A 95 1.501 -6.920 -5.248 1.00 0.59 N ATOM 1476 CA PHE A 95 0.375 -7.338 -4.427 1.00 0.59 C ATOM 1477 C PHE A 95 -0.864 -6.514 -4.768 1.00 0.58 C ATOM 1478 O PHE A 95 -1.904 -7.065 -5.116 1.00 0.64 O ATOM 1479 CB PHE A 95 0.746 -7.194 -2.944 1.00 0.59 C ATOM 1480 CG PHE A 95 -0.115 -7.991 -1.991 1.00 0.67 C ATOM 1481 CD1 PHE A 95 -1.474 -7.675 -1.820 1.00 0.70 C ATOM 1482 CD2 PHE A 95 0.464 -9.023 -1.234 1.00 0.85 C ATOM 1483 CE1 PHE A 95 -2.254 -8.406 -0.906 1.00 0.82 C ATOM 1484 CE2 PHE A 95 -0.307 -9.740 -0.306 1.00 0.98 C ATOM 1485 CZ PHE A 95 -1.669 -9.435 -0.147 1.00 0.94 C ATOM 0 H PHE A 95 2.274 -6.538 -4.703 1.00 0.59 H new ATOM 0 HA PHE A 95 0.143 -8.384 -4.629 1.00 0.59 H new ATOM 0 HB2 PHE A 95 1.784 -7.498 -2.813 1.00 0.59 H new ATOM 0 HB3 PHE A 95 0.686 -6.141 -2.670 1.00 0.59 H new ATOM 0 HD1 PHE A 95 -1.918 -6.872 -2.390 1.00 0.70 H new ATOM 0 HD2 PHE A 95 1.508 -9.266 -1.367 1.00 0.85 H new ATOM 0 HE1 PHE A 95 -3.303 -8.177 -0.787 1.00 0.82 H new ATOM 0 HE2 PHE A 95 0.145 -10.524 0.284 1.00 0.98 H new ATOM 0 HZ PHE A 95 -2.268 -9.992 0.559 1.00 0.94 H new ATOM 1495 N ILE A 96 -0.769 -5.189 -4.653 1.00 0.55 N ATOM 1496 CA ILE A 96 -1.864 -4.293 -5.003 1.00 0.59 C ATOM 1497 C ILE A 96 -2.323 -4.579 -6.430 1.00 0.61 C ATOM 1498 O ILE A 96 -3.520 -4.657 -6.688 1.00 0.74 O ATOM 1499 CB ILE A 96 -1.431 -2.827 -4.821 1.00 0.66 C ATOM 1500 CG1 ILE A 96 -0.968 -2.503 -3.394 1.00 1.01 C ATOM 1501 CG2 ILE A 96 -2.546 -1.865 -5.252 1.00 0.67 C ATOM 1502 CD1 ILE A 96 -2.001 -2.923 -2.360 1.00 1.33 C ATOM 0 H ILE A 96 0.067 -4.711 -4.316 1.00 0.55 H new ATOM 0 HA ILE A 96 -2.709 -4.466 -4.337 1.00 0.59 H new ATOM 0 HB ILE A 96 -0.567 -2.687 -5.470 1.00 0.66 H new ATOM 0 HG12 ILE A 96 -0.025 -3.011 -3.193 1.00 1.01 H new ATOM 0 HG13 ILE A 96 -0.779 -1.433 -3.306 1.00 1.01 H new ATOM 0 HG21 ILE A 96 -2.213 -0.836 -5.113 1.00 0.67 H new ATOM 0 HG22 ILE A 96 -2.783 -2.031 -6.303 1.00 0.67 H new ATOM 0 HG23 ILE A 96 -3.435 -2.044 -4.647 1.00 0.67 H new ATOM 0 HD11 ILE A 96 -1.638 -2.678 -1.362 1.00 1.33 H new ATOM 0 HD12 ILE A 96 -2.937 -2.396 -2.545 1.00 1.33 H new ATOM 0 HD13 ILE A 96 -2.170 -3.997 -2.430 1.00 1.33 H new ATOM 1514 N ASN A 97 -1.379 -4.744 -7.358 1.00 0.56 N ATOM 1515 CA ASN A 97 -1.723 -5.006 -8.748 1.00 0.66 C ATOM 1516 C ASN A 97 -2.485 -6.327 -8.911 1.00 0.80 C ATOM 1517 O ASN A 97 -3.306 -6.448 -9.816 1.00 0.96 O ATOM 1518 CB ASN A 97 -0.457 -4.976 -9.611 1.00 0.61 C ATOM 1519 CG ASN A 97 -0.803 -4.596 -11.043 1.00 0.85 C ATOM 1520 OD1 ASN A 97 -1.274 -3.493 -11.290 1.00 1.31 O ATOM 1521 ND2 ASN A 97 -0.542 -5.464 -12.011 1.00 1.55 N ATOM 0 H ASN A 97 -0.377 -4.700 -7.170 1.00 0.56 H new ATOM 0 HA ASN A 97 -2.396 -4.219 -9.088 1.00 0.66 H new ATOM 0 HB2 ASN A 97 0.255 -4.260 -9.200 1.00 0.61 H new ATOM 0 HB3 ASN A 97 0.027 -5.953 -9.593 1.00 0.61 H new ATOM 0 HD21 ASN A 97 -0.734 -5.218 -12.982 1.00 1.55 H new ATOM 0 HD22 ASN A 97 -0.150 -6.378 -11.784 1.00 1.55 H new ATOM 1528 N ASP A 98 -2.215 -7.313 -8.049 1.00 0.79 N ATOM 1529 CA ASP A 98 -2.922 -8.592 -8.003 1.00 0.96 C ATOM 1530 C ASP A 98 -4.372 -8.371 -7.597 1.00 1.05 C ATOM 1531 O ASP A 98 -5.293 -8.927 -8.191 1.00 1.26 O ATOM 1532 CB ASP A 98 -2.263 -9.522 -6.970 1.00 0.99 C ATOM 1533 CG ASP A 98 -2.462 -11.003 -7.284 1.00 1.25 C ATOM 1534 OD1 ASP A 98 -2.229 -11.376 -8.453 1.00 1.80 O ATOM 1535 OD2 ASP A 98 -2.781 -11.754 -6.333 1.00 2.46 O ATOM 0 H ASP A 98 -1.479 -7.239 -7.347 1.00 0.79 H new ATOM 0 HA ASP A 98 -2.877 -9.046 -8.993 1.00 0.96 H new ATOM 0 HB2 ASP A 98 -1.195 -9.307 -6.925 1.00 0.99 H new ATOM 0 HB3 ASP A 98 -2.673 -9.308 -5.983 1.00 0.99 H new