USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=13 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 54 ASN : amide:sc= -0.601 K(o=-0.84,f=-4.2!) USER MOD Set 1.2: A 88 ASN : amide:sc= -0.243 K(o=-0.84,f=-2.5!) USER MOD Single : A 16 HIS : no HD1:sc= -0.432 K(o=-0.43,f=-3.6!) USER MOD Single : A 20 HIS : no HD1:sc= 0.297 K(o=0.3,f=-3.2!) USER MOD Single : A 49 LYS NZ :NH3+ 163:sc= 0.423 (180deg=0.288) USER MOD Single : A 53 SER OG : rot -33:sc= 0.452 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.216 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00213 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 41:sc= 0.0113 USER MOD Single : A 62 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 74 MET CE :methyl -175:sc= -3.07 (180deg=-3.11) USER MOD Single : A 75 HIS : no HE2:sc= -1.63 K(o=-1.6,f=-3.3) USER MOD Single : A 76 SER OG : rot -140:sc= -0.344 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0297 USER MOD Single : A 79 HIS : no HD1:sc= -0.0715 X(o=-0.071,f=-0.007) USER MOD Single : A 84 LYS NZ :NH3+ -101:sc= 1.13 (180deg=-1.31) USER MOD Single : A 86 GLN : amide:sc= -0.0224 K(o=-0.022,f=-1.3!) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -172:sc= 1.42 (180deg=1.41) USER MOD Single : A 92 THR OG1 : rot -154:sc= -1.02 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 97 ASN : amide:sc= -0.0414 K(o=-0.041,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -5.895 11.579 1.753 1.00 0.58 N ATOM 184 CA PHE A 14 -7.193 11.259 1.180 1.00 0.59 C ATOM 185 C PHE A 14 -7.100 9.937 0.428 1.00 0.47 C ATOM 186 O PHE A 14 -7.810 8.976 0.710 1.00 0.53 O ATOM 187 CB PHE A 14 -7.624 12.415 0.257 1.00 0.74 C ATOM 188 CG PHE A 14 -9.114 12.680 0.225 1.00 1.09 C ATOM 189 CD1 PHE A 14 -10.018 11.660 -0.128 1.00 1.83 C ATOM 190 CD2 PHE A 14 -9.598 13.963 0.549 1.00 2.60 C ATOM 191 CE1 PHE A 14 -11.399 11.923 -0.155 1.00 2.20 C ATOM 192 CE2 PHE A 14 -10.977 14.224 0.518 1.00 3.04 C ATOM 193 CZ PHE A 14 -11.879 13.205 0.166 1.00 2.27 C ATOM 0 HA PHE A 14 -7.945 11.144 1.960 1.00 0.59 H new ATOM 0 HB2 PHE A 14 -7.114 13.324 0.575 1.00 0.74 H new ATOM 0 HB3 PHE A 14 -7.286 12.198 -0.756 1.00 0.74 H new ATOM 0 HD1 PHE A 14 -9.651 10.676 -0.378 1.00 1.83 H new ATOM 0 HD2 PHE A 14 -8.907 14.747 0.822 1.00 2.60 H new ATOM 0 HE1 PHE A 14 -12.092 11.139 -0.423 1.00 2.20 H new ATOM 0 HE2 PHE A 14 -11.345 15.209 0.765 1.00 3.04 H new ATOM 0 HZ PHE A 14 -12.940 13.407 0.142 1.00 2.27 H new ATOM 203 N ILE A 15 -6.187 9.863 -0.536 1.00 0.36 N ATOM 204 CA ILE A 15 -5.970 8.636 -1.295 1.00 0.33 C ATOM 205 C ILE A 15 -5.445 7.503 -0.406 1.00 0.31 C ATOM 206 O ILE A 15 -5.745 6.340 -0.670 1.00 0.35 O ATOM 207 CB ILE A 15 -5.033 8.894 -2.472 1.00 0.31 C ATOM 208 CG1 ILE A 15 -3.679 9.306 -1.919 1.00 0.27 C ATOM 209 CG2 ILE A 15 -5.663 9.893 -3.448 1.00 0.36 C ATOM 210 CD1 ILE A 15 -2.896 10.265 -2.789 1.00 0.37 C ATOM 0 H ILE A 15 -5.585 10.639 -0.810 1.00 0.36 H new ATOM 0 HA ILE A 15 -6.934 8.313 -1.688 1.00 0.33 H new ATOM 0 HB ILE A 15 -4.873 7.994 -3.066 1.00 0.31 H new ATOM 0 HG12 ILE A 15 -3.827 9.765 -0.941 1.00 0.27 H new ATOM 0 HG13 ILE A 15 -3.079 8.409 -1.763 1.00 0.27 H new ATOM 0 HG21 ILE A 15 -4.982 10.066 -4.281 1.00 0.36 H new ATOM 0 HG22 ILE A 15 -6.603 9.490 -3.825 1.00 0.36 H new ATOM 0 HG23 ILE A 15 -5.853 10.835 -2.933 1.00 0.36 H new ATOM 0 HD11 ILE A 15 -1.946 10.499 -2.309 1.00 0.37 H new ATOM 0 HD12 ILE A 15 -2.709 9.806 -3.760 1.00 0.37 H new ATOM 0 HD13 ILE A 15 -3.468 11.182 -2.926 1.00 0.37 H new ATOM 222 N HIS A 16 -4.657 7.802 0.637 1.00 0.28 N ATOM 223 CA HIS A 16 -4.204 6.759 1.550 1.00 0.27 C ATOM 224 C HIS A 16 -5.444 6.110 2.173 1.00 0.33 C ATOM 225 O HIS A 16 -5.569 4.892 2.234 1.00 0.35 O ATOM 226 CB HIS A 16 -3.240 7.344 2.608 1.00 0.33 C ATOM 227 CG HIS A 16 -2.821 6.439 3.754 1.00 0.36 C ATOM 228 ND1 HIS A 16 -1.522 6.061 4.051 1.00 0.56 N ATOM 229 CD2 HIS A 16 -3.616 6.002 4.781 1.00 0.43 C ATOM 230 CE1 HIS A 16 -1.540 5.392 5.221 1.00 0.57 C ATOM 231 NE2 HIS A 16 -2.797 5.355 5.694 1.00 0.49 N ATOM 0 H HIS A 16 -4.329 8.741 0.862 1.00 0.28 H new ATOM 0 HA HIS A 16 -3.637 5.994 1.019 1.00 0.27 H new ATOM 0 HB2 HIS A 16 -2.338 7.675 2.094 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.708 8.232 3.034 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -4.684 6.137 4.864 1.00 0.43 H new ATOM 0 HE1 HIS A 16 -0.678 4.954 5.703 1.00 0.57 H new ATOM 0 HE2 HIS A 16 -3.096 4.927 6.570 1.00 0.49 H new ATOM 240 N GLU A 17 -6.379 6.928 2.653 1.00 0.41 N ATOM 241 CA GLU A 17 -7.620 6.484 3.267 1.00 0.48 C ATOM 242 C GLU A 17 -8.439 5.677 2.270 1.00 0.49 C ATOM 243 O GLU A 17 -9.010 4.658 2.642 1.00 0.53 O ATOM 244 CB GLU A 17 -8.403 7.692 3.787 1.00 0.54 C ATOM 245 CG GLU A 17 -7.668 8.323 4.973 1.00 0.72 C ATOM 246 CD GLU A 17 -7.931 9.822 5.080 1.00 1.55 C ATOM 247 OE1 GLU A 17 -9.082 10.258 4.907 1.00 2.22 O ATOM 248 OE2 GLU A 17 -6.971 10.544 5.430 1.00 2.59 O ATOM 0 H GLU A 17 -6.288 7.943 2.623 1.00 0.41 H new ATOM 0 HA GLU A 17 -7.395 5.836 4.114 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -8.524 8.427 2.991 1.00 0.54 H new ATOM 0 HB3 GLU A 17 -9.403 7.384 4.091 1.00 0.54 H new ATOM 0 HG2 GLU A 17 -7.982 7.834 5.895 1.00 0.72 H new ATOM 0 HG3 GLU A 17 -6.597 8.150 4.869 1.00 0.72 H new ATOM 255 N PHE A 18 -8.450 6.082 1.001 1.00 0.48 N ATOM 256 CA PHE A 18 -9.067 5.317 -0.074 1.00 0.50 C ATOM 257 C PHE A 18 -8.527 3.892 -0.077 1.00 0.45 C ATOM 258 O PHE A 18 -9.302 2.943 -0.140 1.00 0.48 O ATOM 259 CB PHE A 18 -8.828 6.027 -1.413 1.00 0.55 C ATOM 260 CG PHE A 18 -9.960 5.890 -2.407 1.00 0.74 C ATOM 261 CD1 PHE A 18 -10.265 4.640 -2.977 1.00 1.92 C ATOM 262 CD2 PHE A 18 -10.709 7.025 -2.768 1.00 1.72 C ATOM 263 CE1 PHE A 18 -11.319 4.528 -3.900 1.00 2.26 C ATOM 264 CE2 PHE A 18 -11.762 6.912 -3.692 1.00 1.85 C ATOM 265 CZ PHE A 18 -12.070 5.663 -4.256 1.00 1.56 C ATOM 0 H PHE A 18 -8.027 6.957 0.691 1.00 0.48 H new ATOM 0 HA PHE A 18 -10.144 5.256 0.084 1.00 0.50 H new ATOM 0 HB2 PHE A 18 -8.655 7.086 -1.222 1.00 0.55 H new ATOM 0 HB3 PHE A 18 -7.917 5.631 -1.862 1.00 0.55 H new ATOM 0 HD1 PHE A 18 -9.690 3.767 -2.705 1.00 1.92 H new ATOM 0 HD2 PHE A 18 -10.474 7.986 -2.334 1.00 1.72 H new ATOM 0 HE1 PHE A 18 -11.553 3.568 -4.337 1.00 2.26 H new ATOM 0 HE2 PHE A 18 -12.334 7.785 -3.968 1.00 1.85 H new ATOM 0 HZ PHE A 18 -12.882 5.574 -4.962 1.00 1.56 H new ATOM 275 N GLY A 19 -7.205 3.734 0.040 1.00 0.44 N ATOM 276 CA GLY A 19 -6.583 2.433 0.222 1.00 0.50 C ATOM 277 C GLY A 19 -7.272 1.633 1.328 1.00 0.48 C ATOM 278 O GLY A 19 -7.661 0.487 1.115 1.00 0.46 O ATOM 0 H GLY A 19 -6.542 4.509 0.010 1.00 0.44 H new ATOM 0 HA2 GLY A 19 -6.625 1.874 -0.713 1.00 0.50 H new ATOM 0 HA3 GLY A 19 -5.529 2.563 0.468 1.00 0.50 H new ATOM 282 N HIS A 20 -7.472 2.222 2.510 1.00 0.51 N ATOM 283 CA HIS A 20 -8.186 1.519 3.574 1.00 0.58 C ATOM 284 C HIS A 20 -9.593 1.116 3.154 1.00 0.53 C ATOM 285 O HIS A 20 -9.979 -0.028 3.357 1.00 0.56 O ATOM 286 CB HIS A 20 -8.281 2.351 4.856 1.00 0.81 C ATOM 287 CG HIS A 20 -7.069 2.262 5.730 1.00 0.80 C ATOM 288 ND1 HIS A 20 -6.651 1.118 6.376 1.00 0.88 N ATOM 289 CD2 HIS A 20 -6.306 3.313 6.153 1.00 3.08 C ATOM 290 CE1 HIS A 20 -5.665 1.481 7.212 1.00 1.25 C ATOM 291 NE2 HIS A 20 -5.425 2.801 7.082 1.00 3.23 N ATOM 0 H HIS A 20 -7.157 3.162 2.750 1.00 0.51 H new ATOM 0 HA HIS A 20 -7.599 0.622 3.771 1.00 0.58 H new ATOM 0 HB2 HIS A 20 -8.448 3.394 4.588 1.00 0.81 H new ATOM 0 HB3 HIS A 20 -9.152 2.025 5.425 1.00 0.81 H new ATOM 0 HD2 HIS A 20 -6.378 4.340 5.825 1.00 3.08 H new ATOM 0 HE1 HIS A 20 -5.144 0.817 7.886 1.00 1.25 H new ATOM 0 HE2 HIS A 20 -4.713 3.331 7.585 1.00 3.23 H new ATOM 300 N ALA A 21 -10.380 2.045 2.618 1.00 0.55 N ATOM 301 CA ALA A 21 -11.757 1.760 2.251 1.00 0.62 C ATOM 302 C ALA A 21 -11.823 0.637 1.212 1.00 0.61 C ATOM 303 O ALA A 21 -12.801 -0.103 1.150 1.00 0.74 O ATOM 304 CB ALA A 21 -12.428 3.038 1.744 1.00 0.68 C ATOM 0 H ALA A 21 -10.083 3.003 2.429 1.00 0.55 H new ATOM 0 HA ALA A 21 -12.298 1.413 3.131 1.00 0.62 H new ATOM 0 HB1 ALA A 21 -13.461 2.822 1.469 1.00 0.68 H new ATOM 0 HB2 ALA A 21 -12.412 3.794 2.529 1.00 0.68 H new ATOM 0 HB3 ALA A 21 -11.890 3.410 0.872 1.00 0.68 H new ATOM 310 N VAL A 22 -10.783 0.477 0.394 1.00 0.53 N ATOM 311 CA VAL A 22 -10.723 -0.649 -0.530 1.00 0.56 C ATOM 312 C VAL A 22 -10.533 -1.946 0.244 1.00 0.52 C ATOM 313 O VAL A 22 -11.224 -2.935 -0.005 1.00 0.58 O ATOM 314 CB VAL A 22 -9.613 -0.408 -1.569 1.00 0.63 C ATOM 315 CG1 VAL A 22 -9.324 -1.637 -2.438 1.00 0.78 C ATOM 316 CG2 VAL A 22 -9.991 0.746 -2.501 1.00 0.75 C ATOM 0 H VAL A 22 -9.981 1.106 0.354 1.00 0.53 H new ATOM 0 HA VAL A 22 -11.662 -0.739 -1.076 1.00 0.56 H new ATOM 0 HB VAL A 22 -8.718 -0.173 -0.994 1.00 0.63 H new ATOM 0 HG11 VAL A 22 -8.532 -1.402 -3.149 1.00 0.78 H new ATOM 0 HG12 VAL A 22 -9.007 -2.465 -1.804 1.00 0.78 H new ATOM 0 HG13 VAL A 22 -10.227 -1.920 -2.980 1.00 0.78 H new ATOM 0 HG21 VAL A 22 -9.195 0.902 -3.229 1.00 0.75 H new ATOM 0 HG22 VAL A 22 -10.917 0.504 -3.023 1.00 0.75 H new ATOM 0 HG23 VAL A 22 -10.131 1.655 -1.916 1.00 0.75 H new ATOM 326 N ASP A 23 -9.619 -1.918 1.206 1.00 0.48 N ATOM 327 CA ASP A 23 -9.316 -3.035 2.085 1.00 0.48 C ATOM 328 C ASP A 23 -10.536 -3.455 2.912 1.00 0.44 C ATOM 329 O ASP A 23 -10.591 -4.572 3.431 1.00 0.49 O ATOM 330 CB ASP A 23 -8.142 -2.617 2.987 1.00 0.57 C ATOM 331 CG ASP A 23 -7.169 -3.752 3.265 1.00 0.72 C ATOM 332 OD1 ASP A 23 -6.880 -4.473 2.290 1.00 1.70 O ATOM 333 OD2 ASP A 23 -6.702 -3.840 4.422 1.00 1.86 O ATOM 0 H ASP A 23 -9.053 -1.092 1.400 1.00 0.48 H new ATOM 0 HA ASP A 23 -9.041 -3.907 1.492 1.00 0.48 H new ATOM 0 HB2 ASP A 23 -7.605 -1.794 2.516 1.00 0.57 H new ATOM 0 HB3 ASP A 23 -8.534 -2.243 3.933 1.00 0.57 H new ATOM 692 N ASP A 46 4.576 -11.687 5.504 1.00 0.92 N ATOM 693 CA ASP A 46 5.804 -11.688 4.690 1.00 0.80 C ATOM 694 C ASP A 46 5.986 -10.313 4.064 1.00 0.59 C ATOM 695 O ASP A 46 6.936 -9.596 4.374 1.00 0.60 O ATOM 696 CB ASP A 46 5.725 -12.765 3.598 1.00 0.87 C ATOM 697 CG ASP A 46 6.868 -12.744 2.561 1.00 1.46 C ATOM 698 OD1 ASP A 46 7.273 -11.651 2.092 1.00 2.74 O ATOM 699 OD2 ASP A 46 7.266 -13.854 2.151 1.00 1.90 O ATOM 0 HA ASP A 46 6.659 -11.915 5.327 1.00 0.80 H new ATOM 0 HB2 ASP A 46 5.711 -13.744 4.078 1.00 0.87 H new ATOM 0 HB3 ASP A 46 4.777 -12.655 3.071 1.00 0.87 H new ATOM 704 N ILE A 47 5.045 -9.941 3.195 1.00 0.49 N ATOM 705 CA ILE A 47 5.094 -8.716 2.411 1.00 0.38 C ATOM 706 C ILE A 47 5.299 -7.541 3.375 1.00 0.34 C ATOM 707 O ILE A 47 6.273 -6.799 3.293 1.00 0.36 O ATOM 708 CB ILE A 47 3.794 -8.615 1.577 1.00 0.36 C ATOM 709 CG1 ILE A 47 3.539 -9.788 0.616 1.00 0.43 C ATOM 710 CG2 ILE A 47 3.734 -7.307 0.799 1.00 0.36 C ATOM 711 CD1 ILE A 47 4.286 -9.621 -0.701 1.00 0.43 C ATOM 0 H ILE A 47 4.210 -10.499 3.016 1.00 0.49 H new ATOM 0 HA ILE A 47 5.925 -8.704 1.705 1.00 0.38 H new ATOM 0 HB ILE A 47 3.001 -8.653 2.323 1.00 0.36 H new ATOM 0 HG12 ILE A 47 3.847 -10.719 1.091 1.00 0.43 H new ATOM 0 HG13 ILE A 47 2.470 -9.869 0.419 1.00 0.43 H new ATOM 0 HG21 ILE A 47 2.809 -7.268 0.224 1.00 0.36 H new ATOM 0 HG22 ILE A 47 3.765 -6.468 1.494 1.00 0.36 H new ATOM 0 HG23 ILE A 47 4.585 -7.248 0.121 1.00 0.36 H new ATOM 0 HD11 ILE A 47 4.077 -10.472 -1.349 1.00 0.43 H new ATOM 0 HD12 ILE A 47 3.959 -8.704 -1.191 1.00 0.43 H new ATOM 0 HD13 ILE A 47 5.357 -9.567 -0.507 1.00 0.43 H new ATOM 723 N PHE A 48 4.404 -7.412 4.352 1.00 0.33 N ATOM 724 CA PHE A 48 4.529 -6.428 5.412 1.00 0.31 C ATOM 725 C PHE A 48 5.828 -6.564 6.205 1.00 0.36 C ATOM 726 O PHE A 48 6.345 -5.566 6.688 1.00 0.39 O ATOM 727 CB PHE A 48 3.322 -6.578 6.339 1.00 0.36 C ATOM 728 CG PHE A 48 3.407 -5.730 7.585 1.00 0.36 C ATOM 729 CD1 PHE A 48 3.598 -4.352 7.455 1.00 0.31 C ATOM 730 CD2 PHE A 48 3.237 -6.293 8.861 1.00 0.41 C ATOM 731 CE1 PHE A 48 3.721 -3.548 8.591 1.00 0.33 C ATOM 732 CE2 PHE A 48 3.283 -5.476 10.006 1.00 0.41 C ATOM 733 CZ PHE A 48 3.560 -4.104 9.871 1.00 0.37 C ATOM 0 H PHE A 48 3.569 -7.993 4.426 1.00 0.33 H new ATOM 0 HA PHE A 48 4.558 -5.437 4.959 1.00 0.31 H new ATOM 0 HB2 PHE A 48 2.418 -6.313 5.790 1.00 0.36 H new ATOM 0 HB3 PHE A 48 3.224 -7.624 6.628 1.00 0.36 H new ATOM 0 HD1 PHE A 48 3.651 -3.907 6.473 1.00 0.31 H new ATOM 0 HD2 PHE A 48 3.071 -7.355 8.963 1.00 0.41 H new ATOM 0 HE1 PHE A 48 3.941 -2.496 8.485 1.00 0.33 H new ATOM 0 HE2 PHE A 48 3.106 -5.901 10.983 1.00 0.41 H new ATOM 0 HZ PHE A 48 3.649 -3.480 10.748 1.00 0.37 H new ATOM 743 N LYS A 49 6.354 -7.769 6.418 1.00 0.42 N ATOM 744 CA LYS A 49 7.495 -7.887 7.312 1.00 0.47 C ATOM 745 C LYS A 49 8.700 -7.128 6.783 1.00 0.55 C ATOM 746 O LYS A 49 9.352 -6.422 7.546 1.00 0.58 O ATOM 747 CB LYS A 49 7.887 -9.351 7.552 1.00 0.60 C ATOM 748 CG LYS A 49 6.860 -10.117 8.382 1.00 0.72 C ATOM 749 CD LYS A 49 6.714 -9.509 9.782 1.00 1.17 C ATOM 750 CE LYS A 49 5.514 -8.557 9.832 1.00 0.71 C ATOM 751 NZ LYS A 49 5.432 -7.863 11.131 1.00 0.85 N ATOM 0 H LYS A 49 6.024 -8.640 6.003 1.00 0.42 H new ATOM 0 HA LYS A 49 7.185 -7.448 8.260 1.00 0.47 H new ATOM 0 HB2 LYS A 49 8.013 -9.849 6.591 1.00 0.60 H new ATOM 0 HB3 LYS A 49 8.852 -9.384 8.058 1.00 0.60 H new ATOM 0 HG2 LYS A 49 5.895 -10.104 7.874 1.00 0.72 H new ATOM 0 HG3 LYS A 49 7.162 -11.161 8.466 1.00 0.72 H new ATOM 0 HD2 LYS A 49 6.587 -10.303 10.518 1.00 1.17 H new ATOM 0 HD3 LYS A 49 7.624 -8.971 10.048 1.00 1.17 H new ATOM 0 HE2 LYS A 49 5.596 -7.823 9.030 1.00 0.71 H new ATOM 0 HE3 LYS A 49 4.595 -9.117 9.658 1.00 0.71 H new ATOM 0 HZ1 LYS A 49 4.808 -7.035 11.044 1.00 0.85 H new ATOM 0 HZ2 LYS A 49 5.048 -8.512 11.848 1.00 0.85 H new ATOM 0 HZ3 LYS A 49 6.382 -7.552 11.419 1.00 0.85 H new ATOM 765 N GLU A 50 9.024 -7.328 5.510 1.00 0.63 N ATOM 766 CA GLU A 50 10.188 -6.685 4.923 1.00 0.76 C ATOM 767 C GLU A 50 9.733 -5.325 4.388 1.00 0.67 C ATOM 768 O GLU A 50 10.136 -4.265 4.866 1.00 0.82 O ATOM 769 CB GLU A 50 10.758 -7.600 3.823 1.00 0.88 C ATOM 770 CG GLU A 50 12.284 -7.546 3.644 1.00 1.71 C ATOM 771 CD GLU A 50 12.889 -6.142 3.735 1.00 3.00 C ATOM 772 OE1 GLU A 50 13.096 -5.704 4.886 1.00 4.03 O ATOM 773 OE2 GLU A 50 13.178 -5.548 2.673 1.00 4.04 O ATOM 0 H GLU A 50 8.500 -7.926 4.871 1.00 0.63 H new ATOM 0 HA GLU A 50 10.987 -6.523 5.647 1.00 0.76 H new ATOM 0 HB2 GLU A 50 10.472 -8.628 4.045 1.00 0.88 H new ATOM 0 HB3 GLU A 50 10.289 -7.336 2.875 1.00 0.88 H new ATOM 0 HG2 GLU A 50 12.748 -8.177 4.402 1.00 1.71 H new ATOM 0 HG3 GLU A 50 12.538 -7.974 2.674 1.00 1.71 H new ATOM 780 N GLU A 51 8.824 -5.355 3.413 1.00 0.51 N ATOM 781 CA GLU A 51 8.481 -4.180 2.629 1.00 0.46 C ATOM 782 C GLU A 51 7.800 -3.143 3.519 1.00 0.45 C ATOM 783 O GLU A 51 8.014 -1.935 3.378 1.00 0.48 O ATOM 784 CB GLU A 51 7.577 -4.568 1.457 1.00 0.41 C ATOM 785 CG GLU A 51 7.973 -5.858 0.717 1.00 0.68 C ATOM 786 CD GLU A 51 9.463 -5.994 0.464 1.00 1.00 C ATOM 787 OE1 GLU A 51 10.079 -4.955 0.164 1.00 2.48 O ATOM 788 OE2 GLU A 51 9.927 -7.156 0.535 1.00 1.86 O ATOM 0 H GLU A 51 8.309 -6.195 3.149 1.00 0.51 H new ATOM 0 HA GLU A 51 9.394 -3.744 2.223 1.00 0.46 H new ATOM 0 HB2 GLU A 51 6.558 -4.680 1.828 1.00 0.41 H new ATOM 0 HB3 GLU A 51 7.567 -3.747 0.740 1.00 0.41 H new ATOM 0 HG2 GLU A 51 7.634 -6.716 1.298 1.00 0.68 H new ATOM 0 HG3 GLU A 51 7.448 -5.892 -0.238 1.00 0.68 H new ATOM 795 N GLY A 52 7.020 -3.623 4.492 1.00 0.42 N ATOM 796 CA GLY A 52 6.455 -2.846 5.576 1.00 0.41 C ATOM 797 C GLY A 52 7.501 -2.360 6.583 1.00 0.43 C ATOM 798 O GLY A 52 7.213 -2.218 7.766 1.00 0.49 O ATOM 0 H GLY A 52 6.759 -4.608 4.539 1.00 0.42 H new ATOM 0 HA2 GLY A 52 5.932 -1.984 5.162 1.00 0.41 H new ATOM 0 HA3 GLY A 52 5.712 -3.449 6.097 1.00 0.41 H new ATOM 802 N SER A 53 8.717 -2.033 6.145 1.00 0.40 N ATOM 803 CA SER A 53 9.582 -1.136 6.889 1.00 0.46 C ATOM 804 C SER A 53 10.437 -0.302 5.937 1.00 0.49 C ATOM 805 O SER A 53 11.525 0.141 6.295 1.00 0.67 O ATOM 806 CB SER A 53 10.406 -1.949 7.892 1.00 0.56 C ATOM 807 OG SER A 53 11.153 -2.977 7.275 1.00 1.64 O ATOM 0 H SER A 53 9.120 -2.381 5.275 1.00 0.40 H new ATOM 0 HA SER A 53 8.988 -0.422 7.459 1.00 0.46 H new ATOM 0 HB2 SER A 53 11.084 -1.282 8.425 1.00 0.56 H new ATOM 0 HB3 SER A 53 9.739 -2.386 8.635 1.00 0.56 H new ATOM 0 HG SER A 53 10.658 -3.323 6.503 1.00 1.64 H new ATOM 813 N ASN A 54 9.926 -0.061 4.726 1.00 0.39 N ATOM 814 CA ASN A 54 10.732 0.448 3.629 1.00 0.38 C ATOM 815 C ASN A 54 10.020 1.580 2.904 1.00 0.41 C ATOM 816 O ASN A 54 10.603 2.632 2.658 1.00 0.58 O ATOM 817 CB ASN A 54 11.060 -0.736 2.704 1.00 0.43 C ATOM 818 CG ASN A 54 12.129 -0.419 1.673 1.00 0.83 C ATOM 819 OD1 ASN A 54 12.378 0.736 1.349 1.00 1.50 O ATOM 820 ND2 ASN A 54 12.754 -1.439 1.104 1.00 1.63 N ATOM 0 H ASN A 54 8.947 -0.214 4.486 1.00 0.39 H new ATOM 0 HA ASN A 54 11.661 0.880 4.000 1.00 0.38 H new ATOM 0 HB2 ASN A 54 11.389 -1.580 3.310 1.00 0.43 H new ATOM 0 HB3 ASN A 54 10.151 -1.048 2.190 1.00 0.43 H new ATOM 0 HD21 ASN A 54 13.456 -1.269 0.383 1.00 1.63 H new ATOM 0 HD22 ASN A 54 12.534 -2.394 1.387 1.00 1.63 H new ATOM 827 N LEU A 55 8.741 1.392 2.580 1.00 0.31 N ATOM 828 CA LEU A 55 8.010 2.403 1.819 1.00 0.32 C ATOM 829 C LEU A 55 7.899 3.710 2.604 1.00 0.38 C ATOM 830 O LEU A 55 7.899 4.793 2.024 1.00 0.46 O ATOM 831 CB LEU A 55 6.610 1.900 1.456 1.00 0.29 C ATOM 832 CG LEU A 55 6.598 0.514 0.802 1.00 0.29 C ATOM 833 CD1 LEU A 55 5.225 0.239 0.183 1.00 0.43 C ATOM 834 CD2 LEU A 55 7.689 0.396 -0.268 1.00 0.32 C ATOM 0 H LEU A 55 8.198 0.565 2.827 1.00 0.31 H new ATOM 0 HA LEU A 55 8.569 2.593 0.903 1.00 0.32 H new ATOM 0 HB2 LEU A 55 6.000 1.870 2.359 1.00 0.29 H new ATOM 0 HB3 LEU A 55 6.142 2.615 0.779 1.00 0.29 H new ATOM 0 HG LEU A 55 6.801 -0.227 1.575 1.00 0.29 H new ATOM 0 HD11 LEU A 55 5.226 -0.748 -0.280 1.00 0.43 H new ATOM 0 HD12 LEU A 55 4.462 0.275 0.960 1.00 0.43 H new ATOM 0 HD13 LEU A 55 5.009 0.994 -0.573 1.00 0.43 H new ATOM 0 HD21 LEU A 55 7.655 -0.598 -0.714 1.00 0.32 H new ATOM 0 HD22 LEU A 55 7.523 1.146 -1.041 1.00 0.32 H new ATOM 0 HD23 LEU A 55 8.666 0.556 0.189 1.00 0.32 H new ATOM 846 N THR A 56 7.764 3.597 3.926 1.00 0.38 N ATOM 847 CA THR A 56 7.606 4.707 4.859 1.00 0.45 C ATOM 848 C THR A 56 7.365 4.126 6.255 1.00 0.49 C ATOM 849 O THR A 56 7.062 2.942 6.399 1.00 0.53 O ATOM 850 CB THR A 56 6.493 5.687 4.420 1.00 0.48 C ATOM 851 OG1 THR A 56 6.162 6.588 5.464 1.00 0.55 O ATOM 852 CG2 THR A 56 5.207 4.988 3.994 1.00 0.44 C ATOM 0 H THR A 56 7.762 2.690 4.393 1.00 0.38 H new ATOM 0 HA THR A 56 8.516 5.307 4.873 1.00 0.45 H new ATOM 0 HB THR A 56 6.907 6.216 3.562 1.00 0.48 H new ATOM 0 HG1 THR A 56 5.457 7.197 5.159 1.00 0.55 H new ATOM 0 HG21 THR A 56 4.468 5.733 3.699 1.00 0.44 H new ATOM 0 HG22 THR A 56 5.414 4.328 3.152 1.00 0.44 H new ATOM 0 HG23 THR A 56 4.818 4.402 4.827 1.00 0.44 H new ATOM 860 N SER A 57 7.441 4.963 7.291 1.00 0.51 N ATOM 861 CA SER A 57 7.011 4.615 8.635 1.00 0.57 C ATOM 862 C SER A 57 5.527 4.242 8.652 1.00 0.59 C ATOM 863 O SER A 57 5.128 3.355 9.402 1.00 0.65 O ATOM 864 CB SER A 57 7.285 5.793 9.570 1.00 0.60 C ATOM 865 OG SER A 57 8.609 6.245 9.370 1.00 0.92 O ATOM 0 H SER A 57 7.808 5.911 7.213 1.00 0.51 H new ATOM 0 HA SER A 57 7.572 3.746 8.978 1.00 0.57 H new ATOM 0 HB2 SER A 57 6.579 6.600 9.375 1.00 0.60 H new ATOM 0 HB3 SER A 57 7.144 5.490 10.608 1.00 0.60 H new ATOM 0 HG SER A 57 8.790 7.002 9.966 1.00 0.92 H new ATOM 871 N TYR A 58 4.710 4.876 7.801 1.00 0.57 N ATOM 872 CA TYR A 58 3.293 4.541 7.666 1.00 0.63 C ATOM 873 C TYR A 58 3.096 3.140 7.071 1.00 0.67 C ATOM 874 O TYR A 58 2.000 2.584 7.118 1.00 0.88 O ATOM 875 CB TYR A 58 2.608 5.594 6.780 1.00 0.64 C ATOM 876 CG TYR A 58 1.261 6.110 7.254 1.00 1.02 C ATOM 877 CD1 TYR A 58 0.454 5.394 8.162 1.00 1.09 C ATOM 878 CD2 TYR A 58 0.829 7.366 6.784 1.00 1.37 C ATOM 879 CE1 TYR A 58 -0.728 5.975 8.640 1.00 1.53 C ATOM 880 CE2 TYR A 58 -0.402 7.909 7.199 1.00 1.85 C ATOM 881 CZ TYR A 58 -1.190 7.209 8.140 1.00 1.94 C ATOM 882 OH TYR A 58 -2.403 7.692 8.543 1.00 2.46 O ATOM 0 H TYR A 58 5.015 5.633 7.190 1.00 0.57 H new ATOM 0 HA TYR A 58 2.843 4.540 8.659 1.00 0.63 H new ATOM 0 HB2 TYR A 58 3.282 6.445 6.679 1.00 0.64 H new ATOM 0 HB3 TYR A 58 2.479 5.169 5.784 1.00 0.64 H new ATOM 0 HD1 TYR A 58 0.745 4.406 8.486 1.00 1.09 H new ATOM 0 HD2 TYR A 58 1.451 7.920 6.096 1.00 1.37 H new ATOM 0 HE1 TYR A 58 -1.296 5.468 9.406 1.00 1.53 H new ATOM 0 HE2 TYR A 58 -0.741 8.854 6.801 1.00 1.85 H new ATOM 0 HH TYR A 58 -2.573 8.553 8.107 1.00 2.46 H new ATOM 892 N GLY A 59 4.159 2.569 6.505 1.00 0.59 N ATOM 893 CA GLY A 59 4.182 1.221 5.985 1.00 0.61 C ATOM 894 C GLY A 59 4.613 0.229 7.054 1.00 0.55 C ATOM 895 O GLY A 59 4.477 -0.966 6.844 1.00 0.61 O ATOM 0 H GLY A 59 5.050 3.054 6.397 1.00 0.59 H new ATOM 0 HA2 GLY A 59 3.192 0.954 5.615 1.00 0.61 H new ATOM 0 HA3 GLY A 59 4.865 1.167 5.137 1.00 0.61 H new ATOM 899 N ARG A 60 5.126 0.698 8.196 1.00 0.46 N ATOM 900 CA ARG A 60 5.555 -0.163 9.294 1.00 0.46 C ATOM 901 C ARG A 60 4.567 -0.160 10.450 1.00 0.47 C ATOM 902 O ARG A 60 4.648 -1.009 11.336 1.00 0.55 O ATOM 903 CB ARG A 60 6.945 0.276 9.754 1.00 0.49 C ATOM 904 CG ARG A 60 7.688 -0.799 10.564 1.00 0.52 C ATOM 905 CD ARG A 60 7.708 -0.486 12.068 1.00 1.40 C ATOM 906 NE ARG A 60 8.712 -1.293 12.778 1.00 1.04 N ATOM 907 CZ ARG A 60 10.036 -1.079 12.752 1.00 1.73 C ATOM 908 NH1 ARG A 60 10.538 -0.070 12.039 1.00 2.95 N ATOM 909 NH2 ARG A 60 10.858 -1.874 13.439 1.00 2.07 N ATOM 0 H ARG A 60 5.255 1.693 8.382 1.00 0.46 H new ATOM 0 HA ARG A 60 5.595 -1.191 8.933 1.00 0.46 H new ATOM 0 HB2 ARG A 60 7.542 0.540 8.881 1.00 0.49 H new ATOM 0 HB3 ARG A 60 6.851 1.177 10.360 1.00 0.49 H new ATOM 0 HG2 ARG A 60 7.212 -1.766 10.403 1.00 0.52 H new ATOM 0 HG3 ARG A 60 8.712 -0.883 10.199 1.00 0.52 H new ATOM 0 HD2 ARG A 60 7.921 0.573 12.217 1.00 1.40 H new ATOM 0 HD3 ARG A 60 6.722 -0.676 12.492 1.00 1.40 H new ATOM 0 HE ARG A 60 8.374 -2.078 13.335 1.00 1.04 H new ATOM 0 HH11 ARG A 60 9.915 0.541 11.512 1.00 2.95 H new ATOM 0 HH12 ARG A 60 11.545 0.090 12.021 1.00 2.95 H new ATOM 0 HH21 ARG A 60 10.480 -2.647 13.986 1.00 2.07 H new ATOM 0 HH22 ARG A 60 11.864 -1.708 13.417 1.00 2.07 H new ATOM 923 N THR A 61 3.641 0.796 10.450 1.00 0.48 N ATOM 924 CA THR A 61 2.421 0.723 11.238 1.00 0.63 C ATOM 925 C THR A 61 1.602 -0.516 10.828 1.00 0.70 C ATOM 926 O THR A 61 2.084 -1.349 10.068 1.00 1.16 O ATOM 927 CB THR A 61 1.672 2.055 11.069 1.00 0.69 C ATOM 928 OG1 THR A 61 1.820 2.565 9.765 1.00 0.81 O ATOM 929 CG2 THR A 61 2.287 3.105 11.993 1.00 0.96 C ATOM 0 H THR A 61 3.721 1.649 9.897 1.00 0.48 H new ATOM 0 HA THR A 61 2.629 0.593 12.300 1.00 0.63 H new ATOM 0 HB THR A 61 0.623 1.862 11.292 1.00 0.69 H new ATOM 0 HG1 THR A 61 1.746 1.833 9.117 1.00 0.81 H new ATOM 0 HG21 THR A 61 1.757 4.050 11.874 1.00 0.96 H new ATOM 0 HG22 THR A 61 2.206 2.771 13.028 1.00 0.96 H new ATOM 0 HG23 THR A 61 3.338 3.244 11.738 1.00 0.96 H new ATOM 937 N ASN A 62 0.377 -0.673 11.348 1.00 0.57 N ATOM 938 CA ASN A 62 -0.420 -1.888 11.145 1.00 0.58 C ATOM 939 C ASN A 62 -0.483 -2.286 9.669 1.00 0.58 C ATOM 940 O ASN A 62 -0.446 -1.420 8.798 1.00 0.62 O ATOM 941 CB ASN A 62 -1.850 -1.687 11.673 1.00 0.71 C ATOM 942 CG ASN A 62 -1.914 -1.619 13.192 1.00 0.82 C ATOM 943 OD1 ASN A 62 -0.982 -2.015 13.879 1.00 1.58 O ATOM 944 ND2 ASN A 62 -3.009 -1.113 13.744 1.00 1.41 N ATOM 0 H ASN A 62 -0.086 0.035 11.918 1.00 0.57 H new ATOM 0 HA ASN A 62 0.071 -2.689 11.698 1.00 0.58 H new ATOM 0 HB2 ASN A 62 -2.261 -0.768 11.255 1.00 0.71 H new ATOM 0 HB3 ASN A 62 -2.480 -2.505 11.324 1.00 0.71 H new ATOM 0 HD21 ASN A 62 -3.085 -1.048 14.759 1.00 1.41 H new ATOM 0 HD22 ASN A 62 -3.775 -0.788 13.153 1.00 1.41 H new ATOM 951 N GLU A 63 -0.668 -3.581 9.383 1.00 0.60 N ATOM 952 CA GLU A 63 -0.736 -4.066 8.006 1.00 0.63 C ATOM 953 C GLU A 63 -1.799 -3.310 7.200 1.00 0.58 C ATOM 954 O GLU A 63 -1.617 -3.059 6.014 1.00 0.59 O ATOM 955 CB GLU A 63 -1.031 -5.568 7.944 1.00 0.77 C ATOM 956 CG GLU A 63 0.095 -6.471 8.409 1.00 1.63 C ATOM 957 CD GLU A 63 -0.154 -7.929 8.002 1.00 2.23 C ATOM 958 OE1 GLU A 63 -1.215 -8.477 8.378 1.00 2.98 O ATOM 959 OE2 GLU A 63 0.703 -8.469 7.265 1.00 3.13 O ATOM 0 H GLU A 63 -0.773 -4.309 10.090 1.00 0.60 H new ATOM 0 HA GLU A 63 0.245 -3.884 7.567 1.00 0.63 H new ATOM 0 HB2 GLU A 63 -1.913 -5.773 8.551 1.00 0.77 H new ATOM 0 HB3 GLU A 63 -1.283 -5.830 6.916 1.00 0.77 H new ATOM 0 HG2 GLU A 63 1.038 -6.128 7.983 1.00 1.63 H new ATOM 0 HG3 GLU A 63 0.192 -6.405 9.493 1.00 1.63 H new ATOM 966 N ALA A 64 -2.903 -2.914 7.836 1.00 0.58 N ATOM 967 CA ALA A 64 -3.939 -2.117 7.191 1.00 0.57 C ATOM 968 C ALA A 64 -3.397 -0.821 6.601 1.00 0.56 C ATOM 969 O ALA A 64 -3.844 -0.364 5.551 1.00 0.57 O ATOM 970 CB ALA A 64 -5.089 -1.887 8.175 1.00 0.62 C ATOM 0 H ALA A 64 -3.101 -3.138 8.811 1.00 0.58 H new ATOM 0 HA ALA A 64 -4.325 -2.673 6.336 1.00 0.57 H new ATOM 0 HB1 ALA A 64 -5.865 -1.291 7.695 1.00 0.62 H new ATOM 0 HB2 ALA A 64 -5.505 -2.847 8.479 1.00 0.62 H new ATOM 0 HB3 ALA A 64 -4.717 -1.359 9.053 1.00 0.62 H new ATOM 976 N GLU A 65 -2.479 -0.175 7.305 1.00 0.55 N ATOM 977 CA GLU A 65 -1.914 1.089 6.868 1.00 0.54 C ATOM 978 C GLU A 65 -0.843 0.861 5.831 1.00 0.45 C ATOM 979 O GLU A 65 -0.738 1.658 4.913 1.00 0.38 O ATOM 980 CB GLU A 65 -1.356 1.854 8.056 1.00 0.62 C ATOM 981 CG GLU A 65 -2.521 2.042 9.023 1.00 0.81 C ATOM 982 CD GLU A 65 -2.830 3.508 9.294 1.00 1.42 C ATOM 983 OE1 GLU A 65 -3.243 4.177 8.307 1.00 2.98 O ATOM 984 OE2 GLU A 65 -2.701 3.949 10.451 1.00 1.59 O ATOM 0 H GLU A 65 -2.107 -0.513 8.193 1.00 0.55 H new ATOM 0 HA GLU A 65 -2.705 1.685 6.413 1.00 0.54 H new ATOM 0 HB2 GLU A 65 -0.543 1.302 8.528 1.00 0.62 H new ATOM 0 HB3 GLU A 65 -0.949 2.816 7.744 1.00 0.62 H new ATOM 0 HG2 GLU A 65 -3.408 1.558 8.615 1.00 0.81 H new ATOM 0 HG3 GLU A 65 -2.290 1.544 9.965 1.00 0.81 H new ATOM 991 N PHE A 66 -0.087 -0.225 5.959 1.00 0.51 N ATOM 992 CA PHE A 66 0.849 -0.682 4.952 1.00 0.47 C ATOM 993 C PHE A 66 0.156 -0.872 3.600 1.00 0.45 C ATOM 994 O PHE A 66 0.624 -0.379 2.577 1.00 0.44 O ATOM 995 CB PHE A 66 1.493 -1.959 5.489 1.00 0.48 C ATOM 996 CG PHE A 66 2.292 -2.718 4.471 1.00 0.41 C ATOM 997 CD1 PHE A 66 3.569 -2.264 4.111 1.00 0.39 C ATOM 998 CD2 PHE A 66 1.744 -3.859 3.865 1.00 0.40 C ATOM 999 CE1 PHE A 66 4.297 -2.938 3.128 1.00 0.35 C ATOM 1000 CE2 PHE A 66 2.489 -4.559 2.906 1.00 0.35 C ATOM 1001 CZ PHE A 66 3.770 -4.099 2.552 1.00 0.32 C ATOM 0 H PHE A 66 -0.113 -0.821 6.786 1.00 0.51 H new ATOM 0 HA PHE A 66 1.627 0.058 4.764 1.00 0.47 H new ATOM 0 HB2 PHE A 66 2.142 -1.701 6.326 1.00 0.48 H new ATOM 0 HB3 PHE A 66 0.711 -2.610 5.881 1.00 0.48 H new ATOM 0 HD1 PHE A 66 3.989 -1.394 4.593 1.00 0.39 H new ATOM 0 HD2 PHE A 66 0.754 -4.196 4.136 1.00 0.40 H new ATOM 0 HE1 PHE A 66 5.261 -2.565 2.814 1.00 0.35 H new ATOM 0 HE2 PHE A 66 2.082 -5.445 2.442 1.00 0.35 H new ATOM 0 HZ PHE A 66 4.353 -4.648 1.828 1.00 0.32 H new ATOM 1011 N PHE A 67 -0.979 -1.565 3.570 1.00 0.47 N ATOM 1012 CA PHE A 67 -1.751 -1.715 2.348 1.00 0.44 C ATOM 1013 C PHE A 67 -2.254 -0.349 1.862 1.00 0.38 C ATOM 1014 O PHE A 67 -2.197 -0.032 0.677 1.00 0.36 O ATOM 1015 CB PHE A 67 -2.911 -2.681 2.611 1.00 0.50 C ATOM 1016 CG PHE A 67 -3.825 -2.825 1.415 1.00 0.50 C ATOM 1017 CD1 PHE A 67 -3.506 -3.729 0.386 1.00 0.59 C ATOM 1018 CD2 PHE A 67 -4.967 -2.011 1.313 1.00 0.47 C ATOM 1019 CE1 PHE A 67 -4.327 -3.816 -0.751 1.00 0.68 C ATOM 1020 CE2 PHE A 67 -5.785 -2.098 0.172 1.00 0.54 C ATOM 1021 CZ PHE A 67 -5.466 -2.997 -0.859 1.00 0.65 C ATOM 0 H PHE A 67 -1.382 -2.031 4.382 1.00 0.47 H new ATOM 0 HA PHE A 67 -1.123 -2.127 1.558 1.00 0.44 H new ATOM 0 HB2 PHE A 67 -2.512 -3.659 2.879 1.00 0.50 H new ATOM 0 HB3 PHE A 67 -3.488 -2.327 3.465 1.00 0.50 H new ATOM 0 HD1 PHE A 67 -2.631 -4.356 0.470 1.00 0.59 H new ATOM 0 HD2 PHE A 67 -5.215 -1.322 2.107 1.00 0.47 H new ATOM 0 HE1 PHE A 67 -4.084 -4.511 -1.541 1.00 0.68 H new ATOM 0 HE2 PHE A 67 -6.661 -1.472 0.088 1.00 0.54 H new ATOM 0 HZ PHE A 67 -6.095 -3.060 -1.735 1.00 0.65 H new ATOM 1031 N ALA A 68 -2.775 0.475 2.770 1.00 0.37 N ATOM 1032 CA ALA A 68 -3.377 1.752 2.421 1.00 0.34 C ATOM 1033 C ALA A 68 -2.381 2.709 1.742 1.00 0.33 C ATOM 1034 O ALA A 68 -2.645 3.265 0.674 1.00 0.33 O ATOM 1035 CB ALA A 68 -3.970 2.338 3.700 1.00 0.33 C ATOM 0 H ALA A 68 -2.789 0.271 3.769 1.00 0.37 H new ATOM 0 HA ALA A 68 -4.161 1.603 1.679 1.00 0.34 H new ATOM 0 HB1 ALA A 68 -4.433 3.300 3.479 1.00 0.33 H new ATOM 0 HB2 ALA A 68 -4.722 1.657 4.098 1.00 0.33 H new ATOM 0 HB3 ALA A 68 -3.179 2.477 4.437 1.00 0.33 H new ATOM 1041 N GLU A 69 -1.229 2.930 2.372 1.00 0.34 N ATOM 1042 CA GLU A 69 -0.132 3.718 1.829 1.00 0.34 C ATOM 1043 C GLU A 69 0.435 3.078 0.567 1.00 0.28 C ATOM 1044 O GLU A 69 0.781 3.817 -0.355 1.00 0.27 O ATOM 1045 CB GLU A 69 0.923 4.001 2.910 1.00 0.52 C ATOM 1046 CG GLU A 69 1.731 2.787 3.380 1.00 1.30 C ATOM 1047 CD GLU A 69 3.033 2.561 2.620 1.00 2.59 C ATOM 1048 OE1 GLU A 69 3.330 3.377 1.717 1.00 3.33 O ATOM 1049 OE2 GLU A 69 3.736 1.603 3.004 1.00 3.73 O ATOM 0 H GLU A 69 -1.031 2.554 3.299 1.00 0.34 H new ATOM 0 HA GLU A 69 -0.514 4.690 1.518 1.00 0.34 H new ATOM 0 HB2 GLU A 69 1.616 4.751 2.528 1.00 0.52 H new ATOM 0 HB3 GLU A 69 0.423 4.439 3.774 1.00 0.52 H new ATOM 0 HG2 GLU A 69 1.959 2.907 4.439 1.00 1.30 H new ATOM 0 HG3 GLU A 69 1.111 1.895 3.286 1.00 1.30 H new ATOM 1056 N ALA A 70 0.440 1.742 0.471 1.00 0.32 N ATOM 1057 CA ALA A 70 0.772 1.091 -0.784 1.00 0.35 C ATOM 1058 C ALA A 70 -0.116 1.664 -1.883 1.00 0.31 C ATOM 1059 O ALA A 70 0.423 2.242 -2.815 1.00 0.51 O ATOM 1060 CB ALA A 70 0.686 -0.439 -0.710 1.00 0.49 C ATOM 0 H ALA A 70 0.221 1.107 1.239 1.00 0.32 H new ATOM 0 HA ALA A 70 1.817 1.300 -1.015 1.00 0.35 H new ATOM 0 HB1 ALA A 70 0.946 -0.865 -1.679 1.00 0.49 H new ATOM 0 HB2 ALA A 70 1.380 -0.806 0.046 1.00 0.49 H new ATOM 0 HB3 ALA A 70 -0.329 -0.734 -0.444 1.00 0.49 H new ATOM 1066 N PHE A 71 -1.449 1.574 -1.773 1.00 0.35 N ATOM 1067 CA PHE A 71 -2.387 2.104 -2.770 1.00 0.37 C ATOM 1068 C PHE A 71 -2.052 3.539 -3.164 1.00 0.34 C ATOM 1069 O PHE A 71 -1.988 3.854 -4.353 1.00 0.34 O ATOM 1070 CB PHE A 71 -3.833 1.987 -2.270 1.00 0.45 C ATOM 1071 CG PHE A 71 -4.856 2.252 -3.359 1.00 0.81 C ATOM 1072 CD1 PHE A 71 -5.289 1.195 -4.181 1.00 1.93 C ATOM 1073 CD2 PHE A 71 -5.349 3.553 -3.578 1.00 1.80 C ATOM 1074 CE1 PHE A 71 -6.200 1.436 -5.224 1.00 2.30 C ATOM 1075 CE2 PHE A 71 -6.259 3.795 -4.623 1.00 2.29 C ATOM 1076 CZ PHE A 71 -6.681 2.737 -5.448 1.00 2.05 C ATOM 0 H PHE A 71 -1.910 1.126 -0.981 1.00 0.35 H new ATOM 0 HA PHE A 71 -2.286 1.497 -3.670 1.00 0.37 H new ATOM 0 HB2 PHE A 71 -3.992 0.988 -1.864 1.00 0.45 H new ATOM 0 HB3 PHE A 71 -3.988 2.692 -1.453 1.00 0.45 H new ATOM 0 HD1 PHE A 71 -4.920 0.195 -4.010 1.00 1.93 H new ATOM 0 HD2 PHE A 71 -5.028 4.366 -2.943 1.00 1.80 H new ATOM 0 HE1 PHE A 71 -6.530 0.622 -5.853 1.00 2.30 H new ATOM 0 HE2 PHE A 71 -6.634 4.794 -4.792 1.00 2.29 H new ATOM 0 HZ PHE A 71 -7.375 2.925 -6.254 1.00 2.05 H new ATOM 1086 N ARG A 72 -1.818 4.412 -2.183 1.00 0.33 N ATOM 1087 CA ARG A 72 -1.412 5.791 -2.439 1.00 0.31 C ATOM 1088 C ARG A 72 -0.258 5.826 -3.456 1.00 0.30 C ATOM 1089 O ARG A 72 -0.342 6.532 -4.459 1.00 0.37 O ATOM 1090 CB ARG A 72 -1.061 6.442 -1.094 1.00 0.37 C ATOM 1091 CG ARG A 72 -0.813 7.955 -1.159 1.00 0.72 C ATOM 1092 CD ARG A 72 0.588 8.441 -0.819 1.00 0.94 C ATOM 1093 NE ARG A 72 1.125 7.823 0.408 1.00 1.54 N ATOM 1094 CZ ARG A 72 2.191 8.231 1.109 1.00 1.81 C ATOM 1095 NH1 ARG A 72 2.679 9.459 0.976 1.00 2.08 N ATOM 1096 NH2 ARG A 72 2.792 7.374 1.937 1.00 3.24 N ATOM 0 H ARG A 72 -1.905 4.182 -1.193 1.00 0.33 H new ATOM 0 HA ARG A 72 -2.221 6.366 -2.890 1.00 0.31 H new ATOM 0 HB2 ARG A 72 -1.871 6.250 -0.391 1.00 0.37 H new ATOM 0 HB3 ARG A 72 -0.170 5.958 -0.693 1.00 0.37 H new ATOM 0 HG2 ARG A 72 -1.054 8.295 -2.166 1.00 0.72 H new ATOM 0 HG3 ARG A 72 -1.514 8.443 -0.482 1.00 0.72 H new ATOM 0 HD2 ARG A 72 1.256 8.223 -1.652 1.00 0.94 H new ATOM 0 HD3 ARG A 72 0.573 9.524 -0.698 1.00 0.94 H new ATOM 0 HE ARG A 72 0.634 7.000 0.759 1.00 1.54 H new ATOM 0 HH11 ARG A 72 2.241 10.115 0.329 1.00 2.08 H new ATOM 0 HH12 ARG A 72 3.492 9.747 1.521 1.00 2.08 H new ATOM 0 HH21 ARG A 72 2.439 6.422 2.030 1.00 3.24 H new ATOM 0 HH22 ARG A 72 3.605 7.671 2.477 1.00 3.24 H new ATOM 1110 N LEU A 73 0.799 5.052 -3.210 1.00 0.34 N ATOM 1111 CA LEU A 73 2.006 5.015 -4.031 1.00 0.35 C ATOM 1112 C LEU A 73 1.788 4.245 -5.330 1.00 0.39 C ATOM 1113 O LEU A 73 2.463 4.531 -6.312 1.00 0.49 O ATOM 1114 CB LEU A 73 3.152 4.385 -3.245 1.00 0.32 C ATOM 1115 CG LEU A 73 3.694 5.167 -2.024 1.00 0.31 C ATOM 1116 CD1 LEU A 73 5.148 5.639 -2.185 1.00 0.36 C ATOM 1117 CD2 LEU A 73 2.910 6.419 -1.666 1.00 0.40 C ATOM 0 H LEU A 73 0.839 4.417 -2.413 1.00 0.34 H new ATOM 0 HA LEU A 73 2.258 6.043 -4.291 1.00 0.35 H new ATOM 0 HB2 LEU A 73 2.824 3.405 -2.898 1.00 0.32 H new ATOM 0 HB3 LEU A 73 3.981 4.219 -3.933 1.00 0.32 H new ATOM 0 HG LEU A 73 3.598 4.419 -1.237 1.00 0.31 H new ATOM 0 HD11 LEU A 73 5.457 6.179 -1.290 1.00 0.36 H new ATOM 0 HD12 LEU A 73 5.797 4.775 -2.330 1.00 0.36 H new ATOM 0 HD13 LEU A 73 5.223 6.298 -3.050 1.00 0.36 H new ATOM 0 HD21 LEU A 73 3.365 6.898 -0.799 1.00 0.40 H new ATOM 0 HD22 LEU A 73 2.922 7.109 -2.510 1.00 0.40 H new ATOM 0 HD23 LEU A 73 1.880 6.149 -1.432 1.00 0.40 H new ATOM 1129 N MET A 74 0.864 3.284 -5.363 1.00 0.40 N ATOM 1130 CA MET A 74 0.573 2.484 -6.551 1.00 0.46 C ATOM 1131 C MET A 74 0.157 3.395 -7.689 1.00 0.38 C ATOM 1132 O MET A 74 0.508 3.157 -8.843 1.00 0.40 O ATOM 1133 CB MET A 74 -0.574 1.489 -6.322 1.00 0.65 C ATOM 1134 CG MET A 74 -0.227 0.346 -5.378 1.00 1.62 C ATOM 1135 SD MET A 74 1.111 -0.717 -5.939 1.00 3.38 S ATOM 1136 CE MET A 74 2.290 -0.334 -4.626 1.00 5.80 C ATOM 0 H MET A 74 0.291 3.037 -4.556 1.00 0.40 H new ATOM 0 HA MET A 74 1.482 1.931 -6.785 1.00 0.46 H new ATOM 0 HB2 MET A 74 -1.433 2.028 -5.923 1.00 0.65 H new ATOM 0 HB3 MET A 74 -0.877 1.073 -7.283 1.00 0.65 H new ATOM 0 HG2 MET A 74 0.042 0.764 -4.408 1.00 1.62 H new ATOM 0 HG3 MET A 74 -1.117 -0.264 -5.226 1.00 1.62 H new ATOM 0 HE1 MET A 74 3.239 -0.829 -4.833 1.00 5.80 H new ATOM 0 HE2 MET A 74 2.446 0.744 -4.580 1.00 5.80 H new ATOM 0 HE3 MET A 74 1.898 -0.685 -3.671 1.00 5.80 H new ATOM 1146 N HIS A 75 -0.649 4.412 -7.380 1.00 0.39 N ATOM 1147 CA HIS A 75 -1.145 5.290 -8.421 1.00 0.47 C ATOM 1148 C HIS A 75 -0.200 6.464 -8.632 1.00 0.55 C ATOM 1149 O HIS A 75 -0.069 6.842 -9.790 1.00 1.07 O ATOM 1150 CB HIS A 75 -2.596 5.721 -8.171 1.00 0.56 C ATOM 1151 CG HIS A 75 -2.740 6.737 -7.076 1.00 0.57 C ATOM 1152 ND1 HIS A 75 -2.474 8.089 -7.203 1.00 0.67 N ATOM 1153 CD2 HIS A 75 -3.045 6.463 -5.775 1.00 0.74 C ATOM 1154 CE1 HIS A 75 -2.571 8.629 -5.976 1.00 0.85 C ATOM 1155 NE2 HIS A 75 -2.944 7.667 -5.105 1.00 0.89 N ATOM 0 H HIS A 75 -0.962 4.639 -6.436 1.00 0.39 H new ATOM 0 HA HIS A 75 -1.167 4.728 -9.355 1.00 0.47 H new ATOM 0 HB2 HIS A 75 -3.008 6.131 -9.093 1.00 0.56 H new ATOM 0 HB3 HIS A 75 -3.189 4.842 -7.920 1.00 0.56 H new ATOM 0 HD1 HIS A 75 -2.247 8.583 -8.066 1.00 0.67 H new ATOM 0 HD2 HIS A 75 -3.310 5.504 -5.356 1.00 0.74 H new ATOM 0 HE1 HIS A 75 -2.382 9.663 -5.727 1.00 0.85 H new ATOM 1164 N SER A 76 0.373 7.040 -7.555 1.00 0.41 N ATOM 1165 CA SER A 76 1.188 8.260 -7.505 1.00 0.44 C ATOM 1166 C SER A 76 1.457 8.893 -8.861 1.00 0.43 C ATOM 1167 O SER A 76 2.190 8.358 -9.685 1.00 0.47 O ATOM 1168 CB SER A 76 2.496 8.014 -6.756 1.00 0.55 C ATOM 1169 OG SER A 76 2.252 8.158 -5.373 1.00 1.00 O ATOM 0 H SER A 76 0.266 6.628 -6.628 1.00 0.41 H new ATOM 0 HA SER A 76 0.586 8.985 -6.957 1.00 0.44 H new ATOM 0 HB2 SER A 76 2.875 7.015 -6.972 1.00 0.55 H new ATOM 0 HB3 SER A 76 3.259 8.721 -7.082 1.00 0.55 H new ATOM 0 HG SER A 76 3.006 8.624 -4.955 1.00 1.00 H new ATOM 1175 N THR A 77 0.875 10.075 -9.055 1.00 0.52 N ATOM 1176 CA THR A 77 1.001 10.887 -10.251 1.00 0.63 C ATOM 1177 C THR A 77 2.459 10.988 -10.687 1.00 0.60 C ATOM 1178 O THR A 77 2.768 10.837 -11.870 1.00 0.65 O ATOM 1179 CB THR A 77 0.405 12.263 -9.943 1.00 0.81 C ATOM 1180 OG1 THR A 77 0.759 12.636 -8.623 1.00 0.84 O ATOM 1181 CG2 THR A 77 -1.122 12.211 -10.015 1.00 0.94 C ATOM 0 H THR A 77 0.278 10.506 -8.349 1.00 0.52 H new ATOM 0 HA THR A 77 0.462 10.431 -11.082 1.00 0.63 H new ATOM 0 HB THR A 77 0.788 12.977 -10.672 1.00 0.81 H new ATOM 0 HG1 THR A 77 0.382 13.517 -8.420 1.00 0.84 H new ATOM 0 HG21 THR A 77 -1.530 13.197 -9.794 1.00 0.94 H new ATOM 0 HG22 THR A 77 -1.429 11.907 -11.016 1.00 0.94 H new ATOM 0 HG23 THR A 77 -1.496 11.491 -9.287 1.00 0.94 H new ATOM 1189 N ASP A 78 3.362 11.210 -9.731 1.00 0.57 N ATOM 1190 CA ASP A 78 4.772 11.048 -10.041 1.00 0.54 C ATOM 1191 C ASP A 78 5.072 9.558 -10.183 1.00 0.47 C ATOM 1192 O ASP A 78 5.126 8.813 -9.202 1.00 0.45 O ATOM 1193 CB ASP A 78 5.692 11.707 -9.011 1.00 0.63 C ATOM 1194 CG ASP A 78 7.137 11.662 -9.517 1.00 0.82 C ATOM 1195 OD1 ASP A 78 7.340 11.126 -10.633 1.00 1.91 O ATOM 1196 OD2 ASP A 78 8.029 12.139 -8.788 1.00 1.74 O ATOM 0 H ASP A 78 3.150 11.491 -8.774 1.00 0.57 H new ATOM 0 HA ASP A 78 4.977 11.562 -10.980 1.00 0.54 H new ATOM 0 HB2 ASP A 78 5.386 12.739 -8.842 1.00 0.63 H new ATOM 0 HB3 ASP A 78 5.614 11.191 -8.054 1.00 0.63 H new ATOM 1201 N HIS A 79 5.305 9.130 -11.425 1.00 0.48 N ATOM 1202 CA HIS A 79 5.707 7.770 -11.742 1.00 0.48 C ATOM 1203 C HIS A 79 6.888 7.336 -10.880 1.00 0.44 C ATOM 1204 O HIS A 79 6.967 6.166 -10.513 1.00 0.43 O ATOM 1205 CB HIS A 79 6.028 7.635 -13.235 1.00 0.59 C ATOM 1206 CG HIS A 79 4.827 7.870 -14.118 1.00 2.16 C ATOM 1207 ND1 HIS A 79 3.913 6.908 -14.511 1.00 3.87 N ATOM 1208 CD2 HIS A 79 4.443 9.068 -14.654 1.00 3.55 C ATOM 1209 CE1 HIS A 79 2.985 7.519 -15.274 1.00 5.25 C ATOM 1210 NE2 HIS A 79 3.287 8.831 -15.373 1.00 5.10 N ATOM 0 H HIS A 79 5.217 9.730 -12.245 1.00 0.48 H new ATOM 0 HA HIS A 79 4.873 7.105 -11.517 1.00 0.48 H new ATOM 0 HB2 HIS A 79 6.811 8.346 -13.499 1.00 0.59 H new ATOM 0 HB3 HIS A 79 6.425 6.638 -13.427 1.00 0.59 H new ATOM 0 HD2 HIS A 79 4.946 10.017 -14.538 1.00 3.55 H new ATOM 0 HE1 HIS A 79 2.135 7.036 -15.733 1.00 5.25 H new ATOM 0 HE2 HIS A 79 2.753 9.529 -15.891 1.00 5.10 H new ATOM 1219 N ALA A 80 7.791 8.257 -10.543 1.00 0.46 N ATOM 1220 CA ALA A 80 8.913 7.970 -9.670 1.00 0.50 C ATOM 1221 C ALA A 80 8.443 7.351 -8.362 1.00 0.45 C ATOM 1222 O ALA A 80 8.994 6.340 -7.948 1.00 0.43 O ATOM 1223 CB ALA A 80 9.681 9.247 -9.365 1.00 0.64 C ATOM 0 H ALA A 80 7.759 9.222 -10.872 1.00 0.46 H new ATOM 0 HA ALA A 80 9.562 7.262 -10.185 1.00 0.50 H new ATOM 0 HB1 ALA A 80 10.521 9.019 -8.709 1.00 0.64 H new ATOM 0 HB2 ALA A 80 10.053 9.678 -10.294 1.00 0.64 H new ATOM 0 HB3 ALA A 80 9.020 9.960 -8.873 1.00 0.64 H new ATOM 1229 N GLU A 81 7.444 7.944 -7.702 1.00 0.47 N ATOM 1230 CA GLU A 81 6.936 7.446 -6.429 1.00 0.45 C ATOM 1231 C GLU A 81 6.495 5.997 -6.558 1.00 0.38 C ATOM 1232 O GLU A 81 6.740 5.176 -5.673 1.00 0.39 O ATOM 1233 CB GLU A 81 5.817 8.347 -5.885 1.00 0.50 C ATOM 1234 CG GLU A 81 6.271 9.151 -4.664 1.00 0.65 C ATOM 1235 CD GLU A 81 7.375 10.161 -4.981 1.00 2.24 C ATOM 1236 OE1 GLU A 81 8.499 9.708 -5.299 1.00 3.74 O ATOM 1237 OE2 GLU A 81 7.108 11.374 -4.865 1.00 3.06 O ATOM 0 H GLU A 81 6.968 8.781 -8.038 1.00 0.47 H new ATOM 0 HA GLU A 81 7.746 7.476 -5.700 1.00 0.45 H new ATOM 0 HB2 GLU A 81 5.489 9.031 -6.668 1.00 0.50 H new ATOM 0 HB3 GLU A 81 4.957 7.734 -5.616 1.00 0.50 H new ATOM 0 HG2 GLU A 81 5.414 9.679 -4.246 1.00 0.65 H new ATOM 0 HG3 GLU A 81 6.627 8.463 -3.897 1.00 0.65 H new ATOM 1244 N ARG A 82 5.886 5.660 -7.690 1.00 0.34 N ATOM 1245 CA ARG A 82 5.450 4.291 -7.902 1.00 0.31 C ATOM 1246 C ARG A 82 6.669 3.385 -7.960 1.00 0.30 C ATOM 1247 O ARG A 82 6.715 2.360 -7.286 1.00 0.30 O ATOM 1248 CB ARG A 82 4.672 4.165 -9.209 1.00 0.31 C ATOM 1249 CG ARG A 82 3.441 5.063 -9.211 1.00 0.34 C ATOM 1250 CD ARG A 82 3.036 5.408 -10.644 1.00 0.37 C ATOM 1251 NE ARG A 82 1.791 4.746 -11.046 1.00 0.49 N ATOM 1252 CZ ARG A 82 1.685 3.504 -11.540 1.00 1.50 C ATOM 1253 NH1 ARG A 82 2.779 2.775 -11.765 1.00 3.15 N ATOM 1254 NH2 ARG A 82 0.486 2.995 -11.827 1.00 1.42 N ATOM 0 H ARG A 82 5.688 6.302 -8.457 1.00 0.34 H new ATOM 0 HA ARG A 82 4.798 4.000 -7.078 1.00 0.31 H new ATOM 0 HB2 ARG A 82 5.318 4.429 -10.046 1.00 0.31 H new ATOM 0 HB3 ARG A 82 4.368 3.128 -9.355 1.00 0.31 H new ATOM 0 HG2 ARG A 82 2.617 4.562 -8.704 1.00 0.34 H new ATOM 0 HG3 ARG A 82 3.649 5.977 -8.655 1.00 0.34 H new ATOM 0 HD2 ARG A 82 2.917 6.488 -10.735 1.00 0.37 H new ATOM 0 HD3 ARG A 82 3.836 5.117 -11.325 1.00 0.37 H new ATOM 0 HE ARG A 82 0.927 5.278 -10.940 1.00 0.49 H new ATOM 0 HH11 ARG A 82 3.700 3.162 -11.561 1.00 3.15 H new ATOM 0 HH12 ARG A 82 2.694 1.831 -12.141 1.00 3.15 H new ATOM 0 HH21 ARG A 82 -0.355 3.551 -11.671 1.00 1.42 H new ATOM 0 HH22 ARG A 82 0.410 2.050 -12.203 1.00 1.42 H new ATOM 1268 N LEU A 83 7.657 3.748 -8.781 1.00 0.32 N ATOM 1269 CA LEU A 83 8.888 2.988 -8.898 1.00 0.34 C ATOM 1270 C LEU A 83 9.700 2.993 -7.614 1.00 0.33 C ATOM 1271 O LEU A 83 10.500 2.085 -7.433 1.00 0.34 O ATOM 1272 CB LEU A 83 9.768 3.456 -10.061 1.00 0.40 C ATOM 1273 CG LEU A 83 9.355 2.913 -11.436 1.00 0.43 C ATOM 1274 CD1 LEU A 83 8.836 1.473 -11.406 1.00 0.43 C ATOM 1275 CD2 LEU A 83 8.289 3.790 -12.091 1.00 0.43 C ATOM 0 H LEU A 83 7.620 4.574 -9.378 1.00 0.32 H new ATOM 0 HA LEU A 83 8.568 1.966 -9.102 1.00 0.34 H new ATOM 0 HB2 LEU A 83 9.752 4.545 -10.096 1.00 0.40 H new ATOM 0 HB3 LEU A 83 10.798 3.159 -9.862 1.00 0.40 H new ATOM 0 HG LEU A 83 10.275 2.928 -12.020 1.00 0.43 H new ATOM 0 HD11 LEU A 83 8.565 1.163 -12.415 1.00 0.43 H new ATOM 0 HD12 LEU A 83 9.614 0.814 -11.020 1.00 0.43 H new ATOM 0 HD13 LEU A 83 7.959 1.416 -10.761 1.00 0.43 H new ATOM 0 HD21 LEU A 83 8.022 3.374 -13.062 1.00 0.43 H new ATOM 0 HD22 LEU A 83 7.404 3.823 -11.455 1.00 0.43 H new ATOM 0 HD23 LEU A 83 8.679 4.799 -12.223 1.00 0.43 H new ATOM 1287 N LYS A 84 9.520 3.951 -6.710 1.00 0.35 N ATOM 1288 CA LYS A 84 10.169 3.852 -5.413 1.00 0.35 C ATOM 1289 C LYS A 84 9.542 2.677 -4.690 1.00 0.31 C ATOM 1290 O LYS A 84 10.259 1.823 -4.191 1.00 0.36 O ATOM 1291 CB LYS A 84 10.063 5.170 -4.638 1.00 0.39 C ATOM 1292 CG LYS A 84 11.145 6.153 -5.123 1.00 0.55 C ATOM 1293 CD LYS A 84 10.594 7.577 -5.161 1.00 1.02 C ATOM 1294 CE LYS A 84 11.626 8.614 -5.610 1.00 0.96 C ATOM 1295 NZ LYS A 84 10.975 9.928 -5.811 1.00 1.69 N ATOM 0 H LYS A 84 8.946 4.783 -6.847 1.00 0.35 H new ATOM 0 HA LYS A 84 11.240 3.676 -5.517 1.00 0.35 H new ATOM 0 HB2 LYS A 84 9.074 5.606 -4.779 1.00 0.39 H new ATOM 0 HB3 LYS A 84 10.180 4.984 -3.570 1.00 0.39 H new ATOM 0 HG2 LYS A 84 12.009 6.108 -4.460 1.00 0.55 H new ATOM 0 HG3 LYS A 84 11.490 5.863 -6.116 1.00 0.55 H new ATOM 0 HD2 LYS A 84 9.739 7.610 -5.836 1.00 1.02 H new ATOM 0 HD3 LYS A 84 10.228 7.844 -4.170 1.00 1.02 H new ATOM 0 HE2 LYS A 84 12.414 8.701 -4.862 1.00 0.96 H new ATOM 0 HE3 LYS A 84 12.100 8.289 -6.536 1.00 0.96 H new ATOM 0 HZ1 LYS A 84 10.814 10.084 -6.827 1.00 1.69 H new ATOM 0 HZ2 LYS A 84 10.064 9.944 -5.310 1.00 1.69 H new ATOM 0 HZ3 LYS A 84 11.589 10.680 -5.438 1.00 1.69 H new ATOM 1309 N VAL A 85 8.216 2.568 -4.686 1.00 0.27 N ATOM 1310 CA VAL A 85 7.595 1.382 -4.114 1.00 0.24 C ATOM 1311 C VAL A 85 8.030 0.110 -4.820 1.00 0.25 C ATOM 1312 O VAL A 85 8.294 -0.867 -4.146 1.00 0.49 O ATOM 1313 CB VAL A 85 6.074 1.523 -4.027 1.00 0.25 C ATOM 1314 CG1 VAL A 85 5.416 0.248 -3.486 1.00 0.30 C ATOM 1315 CG2 VAL A 85 5.839 2.644 -3.028 1.00 0.33 C ATOM 0 H VAL A 85 7.570 3.263 -5.060 1.00 0.27 H new ATOM 0 HA VAL A 85 7.955 1.294 -3.089 1.00 0.24 H new ATOM 0 HB VAL A 85 5.650 1.715 -5.012 1.00 0.25 H new ATOM 0 HG11 VAL A 85 4.336 0.388 -3.439 1.00 0.30 H new ATOM 0 HG12 VAL A 85 5.645 -0.588 -4.146 1.00 0.30 H new ATOM 0 HG13 VAL A 85 5.798 0.037 -2.487 1.00 0.30 H new ATOM 0 HG21 VAL A 85 4.768 2.807 -2.910 1.00 0.33 H new ATOM 0 HG22 VAL A 85 6.273 2.371 -2.066 1.00 0.33 H new ATOM 0 HG23 VAL A 85 6.307 3.559 -3.391 1.00 0.33 H new ATOM 1325 N GLN A 86 8.104 0.065 -6.144 1.00 0.28 N ATOM 1326 CA GLN A 86 8.416 -1.185 -6.828 1.00 0.30 C ATOM 1327 C GLN A 86 9.856 -1.614 -6.542 1.00 0.34 C ATOM 1328 O GLN A 86 10.102 -2.729 -6.097 1.00 0.46 O ATOM 1329 CB GLN A 86 8.175 -0.994 -8.340 1.00 0.37 C ATOM 1330 CG GLN A 86 7.082 -1.911 -8.889 1.00 0.67 C ATOM 1331 CD GLN A 86 7.562 -3.294 -9.309 1.00 1.63 C ATOM 1332 OE1 GLN A 86 8.752 -3.567 -9.392 1.00 2.62 O ATOM 1333 NE2 GLN A 86 6.627 -4.189 -9.601 1.00 2.11 N ATOM 0 H GLN A 86 7.955 0.865 -6.758 1.00 0.28 H new ATOM 0 HA GLN A 86 7.767 -1.980 -6.460 1.00 0.30 H new ATOM 0 HB2 GLN A 86 7.901 0.044 -8.531 1.00 0.37 H new ATOM 0 HB3 GLN A 86 9.104 -1.183 -8.878 1.00 0.37 H new ATOM 0 HG2 GLN A 86 6.308 -2.025 -8.130 1.00 0.67 H new ATOM 0 HG3 GLN A 86 6.618 -1.426 -9.748 1.00 0.67 H new ATOM 0 HE21 GLN A 86 5.641 -3.940 -9.525 1.00 2.11 H new ATOM 0 HE22 GLN A 86 6.894 -5.126 -9.902 1.00 2.11 H new ATOM 1342 N LYS A 87 10.812 -0.717 -6.780 1.00 0.34 N ATOM 1343 CA LYS A 87 12.229 -0.917 -6.526 1.00 0.41 C ATOM 1344 C LYS A 87 12.453 -1.367 -5.089 1.00 0.39 C ATOM 1345 O LYS A 87 13.168 -2.333 -4.844 1.00 0.46 O ATOM 1346 CB LYS A 87 12.952 0.400 -6.837 1.00 0.52 C ATOM 1347 CG LYS A 87 14.457 0.323 -6.562 1.00 0.83 C ATOM 1348 CD LYS A 87 15.145 1.598 -7.069 1.00 0.81 C ATOM 1349 CE LYS A 87 16.494 1.271 -7.714 1.00 1.85 C ATOM 1350 NZ LYS A 87 17.609 1.268 -6.741 1.00 2.07 N ATOM 0 H LYS A 87 10.608 0.203 -7.170 1.00 0.34 H new ATOM 0 HA LYS A 87 12.630 -1.705 -7.163 1.00 0.41 H new ATOM 0 HB2 LYS A 87 12.790 0.661 -7.883 1.00 0.52 H new ATOM 0 HB3 LYS A 87 12.517 1.200 -6.238 1.00 0.52 H new ATOM 0 HG2 LYS A 87 14.635 0.203 -5.493 1.00 0.83 H new ATOM 0 HG3 LYS A 87 14.882 -0.551 -7.056 1.00 0.83 H new ATOM 0 HD2 LYS A 87 14.503 2.099 -7.793 1.00 0.81 H new ATOM 0 HD3 LYS A 87 15.292 2.291 -6.240 1.00 0.81 H new ATOM 0 HE2 LYS A 87 16.435 0.294 -8.195 1.00 1.85 H new ATOM 0 HE3 LYS A 87 16.703 2.000 -8.497 1.00 1.85 H new ATOM 0 HZ1 LYS A 87 18.497 1.041 -7.232 1.00 2.07 H new ATOM 0 HZ2 LYS A 87 17.687 2.207 -6.300 1.00 2.07 H new ATOM 0 HZ3 LYS A 87 17.427 0.554 -6.007 1.00 2.07 H new ATOM 1364 N ASN A 88 11.869 -0.636 -4.144 1.00 0.35 N ATOM 1365 CA ASN A 88 12.002 -0.921 -2.726 1.00 0.36 C ATOM 1366 C ASN A 88 11.310 -2.235 -2.378 1.00 0.45 C ATOM 1367 O ASN A 88 11.791 -2.943 -1.504 1.00 0.92 O ATOM 1368 CB ASN A 88 11.403 0.219 -1.890 1.00 0.48 C ATOM 1369 CG ASN A 88 12.208 1.517 -1.969 1.00 0.66 C ATOM 1370 OD1 ASN A 88 12.918 1.777 -2.936 1.00 1.03 O ATOM 1371 ND2 ASN A 88 12.129 2.358 -0.946 1.00 1.10 N ATOM 0 H ASN A 88 11.286 0.176 -4.346 1.00 0.35 H new ATOM 0 HA ASN A 88 13.064 -1.009 -2.495 1.00 0.36 H new ATOM 0 HB2 ASN A 88 10.384 0.411 -2.227 1.00 0.48 H new ATOM 0 HB3 ASN A 88 11.340 -0.098 -0.849 1.00 0.48 H new ATOM 0 HD21 ASN A 88 12.661 3.228 -0.959 1.00 1.10 H new ATOM 0 HD22 ASN A 88 11.537 2.134 -0.146 1.00 1.10 H new ATOM 1378 N ALA A 89 10.181 -2.527 -3.031 1.00 0.28 N ATOM 1379 CA ALA A 89 9.248 -3.593 -2.702 1.00 0.30 C ATOM 1380 C ALA A 89 8.710 -4.259 -3.968 1.00 0.32 C ATOM 1381 O ALA A 89 7.565 -4.019 -4.374 1.00 0.32 O ATOM 1382 CB ALA A 89 8.066 -3.026 -1.918 1.00 0.35 C ATOM 0 H ALA A 89 9.883 -1.993 -3.847 1.00 0.28 H new ATOM 0 HA ALA A 89 9.783 -4.331 -2.104 1.00 0.30 H new ATOM 0 HB1 ALA A 89 7.371 -3.830 -1.675 1.00 0.35 H new ATOM 0 HB2 ALA A 89 8.427 -2.567 -0.997 1.00 0.35 H new ATOM 0 HB3 ALA A 89 7.556 -2.275 -2.522 1.00 0.35 H new ATOM 1388 N PRO A 90 9.474 -5.177 -4.565 1.00 0.42 N ATOM 1389 CA PRO A 90 9.115 -5.833 -5.815 1.00 0.52 C ATOM 1390 C PRO A 90 8.111 -6.981 -5.596 1.00 0.71 C ATOM 1391 O PRO A 90 8.192 -8.022 -6.242 1.00 1.53 O ATOM 1392 CB PRO A 90 10.465 -6.309 -6.369 1.00 0.60 C ATOM 1393 CG PRO A 90 11.274 -6.614 -5.107 1.00 0.60 C ATOM 1394 CD PRO A 90 10.829 -5.504 -4.160 1.00 0.48 C ATOM 0 HA PRO A 90 8.598 -5.174 -6.512 1.00 0.52 H new ATOM 0 HB2 PRO A 90 10.353 -7.192 -6.998 1.00 0.60 H new ATOM 0 HB3 PRO A 90 10.943 -5.542 -6.978 1.00 0.60 H new ATOM 0 HG2 PRO A 90 11.049 -7.603 -4.709 1.00 0.60 H new ATOM 0 HG3 PRO A 90 12.347 -6.583 -5.294 1.00 0.60 H new ATOM 0 HD2 PRO A 90 10.860 -5.836 -3.122 1.00 0.48 H new ATOM 0 HD3 PRO A 90 11.483 -4.635 -4.237 1.00 0.48 H new ATOM 1402 N LYS A 91 7.153 -6.810 -4.677 1.00 0.42 N ATOM 1403 CA LYS A 91 6.184 -7.817 -4.271 1.00 0.43 C ATOM 1404 C LYS A 91 4.931 -7.143 -3.706 1.00 0.44 C ATOM 1405 O LYS A 91 3.828 -7.449 -4.149 1.00 0.52 O ATOM 1406 CB LYS A 91 6.850 -8.811 -3.307 1.00 0.49 C ATOM 1407 CG LYS A 91 7.603 -8.143 -2.146 1.00 1.12 C ATOM 1408 CD LYS A 91 8.603 -9.097 -1.481 1.00 1.24 C ATOM 1409 CE LYS A 91 8.040 -9.667 -0.171 1.00 2.05 C ATOM 1410 NZ LYS A 91 9.059 -9.815 0.885 1.00 2.76 N ATOM 0 H LYS A 91 7.033 -5.928 -4.180 1.00 0.42 H new ATOM 0 HA LYS A 91 5.848 -8.398 -5.130 1.00 0.43 H new ATOM 0 HB2 LYS A 91 6.086 -9.473 -2.899 1.00 0.49 H new ATOM 0 HB3 LYS A 91 7.546 -9.435 -3.868 1.00 0.49 H new ATOM 0 HG2 LYS A 91 8.132 -7.264 -2.515 1.00 1.12 H new ATOM 0 HG3 LYS A 91 6.886 -7.794 -1.403 1.00 1.12 H new ATOM 0 HD2 LYS A 91 8.840 -9.913 -2.164 1.00 1.24 H new ATOM 0 HD3 LYS A 91 9.535 -8.569 -1.280 1.00 1.24 H new ATOM 0 HE2 LYS A 91 7.245 -9.014 0.189 1.00 2.05 H new ATOM 0 HE3 LYS A 91 7.589 -10.639 -0.370 1.00 2.05 H new ATOM 0 HZ1 LYS A 91 8.650 -10.327 1.693 1.00 2.76 H new ATOM 0 HZ2 LYS A 91 9.870 -10.348 0.512 1.00 2.76 H new ATOM 0 HZ3 LYS A 91 9.376 -8.875 1.196 1.00 2.76 H new ATOM 1424 N THR A 92 5.064 -6.169 -2.800 1.00 0.38 N ATOM 1425 CA THR A 92 3.924 -5.370 -2.351 1.00 0.32 C ATOM 1426 C THR A 92 3.206 -4.758 -3.543 1.00 0.36 C ATOM 1427 O THR A 92 1.983 -4.804 -3.626 1.00 0.39 O ATOM 1428 CB THR A 92 4.396 -4.253 -1.420 1.00 0.27 C ATOM 1429 OG1 THR A 92 5.373 -4.792 -0.577 1.00 0.30 O ATOM 1430 CG2 THR A 92 3.276 -3.706 -0.534 1.00 0.30 C ATOM 0 H THR A 92 5.951 -5.916 -2.364 1.00 0.38 H new ATOM 0 HA THR A 92 3.238 -6.024 -1.814 1.00 0.32 H new ATOM 0 HB THR A 92 4.765 -3.435 -2.038 1.00 0.27 H new ATOM 0 HG1 THR A 92 5.401 -4.282 0.259 1.00 0.30 H new ATOM 0 HG21 THR A 92 3.671 -2.916 0.105 1.00 0.30 H new ATOM 0 HG22 THR A 92 2.481 -3.302 -1.161 1.00 0.30 H new ATOM 0 HG23 THR A 92 2.877 -4.509 0.086 1.00 0.30 H new ATOM 1438 N PHE A 93 3.966 -4.197 -4.485 1.00 0.40 N ATOM 1439 CA PHE A 93 3.356 -3.618 -5.670 1.00 0.48 C ATOM 1440 C PHE A 93 2.515 -4.628 -6.404 1.00 0.51 C ATOM 1441 O PHE A 93 1.381 -4.344 -6.780 1.00 0.52 O ATOM 1442 CB PHE A 93 4.424 -3.070 -6.608 1.00 0.53 C ATOM 1443 CG PHE A 93 3.896 -2.024 -7.577 1.00 0.66 C ATOM 1444 CD1 PHE A 93 3.126 -2.409 -8.690 1.00 2.26 C ATOM 1445 CD2 PHE A 93 4.168 -0.658 -7.360 1.00 1.92 C ATOM 1446 CE1 PHE A 93 2.581 -1.435 -9.546 1.00 2.33 C ATOM 1447 CE2 PHE A 93 3.623 0.316 -8.214 1.00 2.00 C ATOM 1448 CZ PHE A 93 2.818 -0.071 -9.298 1.00 1.03 C ATOM 0 H PHE A 93 4.983 -4.134 -4.448 1.00 0.40 H new ATOM 0 HA PHE A 93 2.711 -2.804 -5.340 1.00 0.48 H new ATOM 0 HB2 PHE A 93 5.228 -2.633 -6.016 1.00 0.53 H new ATOM 0 HB3 PHE A 93 4.857 -3.894 -7.175 1.00 0.53 H new ATOM 0 HD1 PHE A 93 2.953 -3.457 -8.888 1.00 2.26 H new ATOM 0 HD2 PHE A 93 4.797 -0.359 -6.535 1.00 1.92 H new ATOM 0 HE1 PHE A 93 1.981 -1.734 -10.393 1.00 2.33 H new ATOM 0 HE2 PHE A 93 3.823 1.362 -8.037 1.00 2.00 H new ATOM 0 HZ PHE A 93 2.381 0.679 -9.941 1.00 1.03 H new ATOM 1458 N GLN A 94 3.090 -5.807 -6.615 1.00 0.56 N ATOM 1459 CA GLN A 94 2.388 -6.865 -7.308 1.00 0.61 C ATOM 1460 C GLN A 94 1.008 -7.097 -6.684 1.00 0.47 C ATOM 1461 O GLN A 94 0.068 -7.386 -7.412 1.00 0.47 O ATOM 1462 CB GLN A 94 3.225 -8.152 -7.365 1.00 0.78 C ATOM 1463 CG GLN A 94 2.385 -9.301 -7.937 1.00 1.47 C ATOM 1464 CD GLN A 94 3.178 -10.589 -8.136 1.00 1.61 C ATOM 1465 OE1 GLN A 94 4.336 -10.697 -7.754 1.00 1.47 O ATOM 1466 NE2 GLN A 94 2.552 -11.600 -8.725 1.00 2.22 N ATOM 0 H GLN A 94 4.035 -6.047 -6.316 1.00 0.56 H new ATOM 0 HA GLN A 94 2.231 -6.552 -8.340 1.00 0.61 H new ATOM 0 HB2 GLN A 94 4.108 -7.994 -7.984 1.00 0.78 H new ATOM 0 HB3 GLN A 94 3.577 -8.411 -6.366 1.00 0.78 H new ATOM 0 HG2 GLN A 94 1.548 -9.498 -7.267 1.00 1.47 H new ATOM 0 HG3 GLN A 94 1.962 -8.992 -8.893 1.00 1.47 H new ATOM 0 HE21 GLN A 94 1.587 -11.490 -9.036 1.00 2.22 H new ATOM 0 HE22 GLN A 94 3.036 -12.487 -8.866 1.00 2.22 H new ATOM 1475 N PHE A 95 0.875 -6.963 -5.362 1.00 0.47 N ATOM 1476 CA PHE A 95 -0.374 -7.224 -4.660 1.00 0.55 C ATOM 1477 C PHE A 95 -1.513 -6.383 -5.244 1.00 0.63 C ATOM 1478 O PHE A 95 -2.517 -6.920 -5.708 1.00 0.70 O ATOM 1479 CB PHE A 95 -0.176 -6.959 -3.161 1.00 0.74 C ATOM 1480 CG PHE A 95 -1.252 -7.522 -2.256 1.00 1.02 C ATOM 1481 CD1 PHE A 95 -2.541 -6.954 -2.240 1.00 1.17 C ATOM 1482 CD2 PHE A 95 -0.949 -8.588 -1.389 1.00 1.28 C ATOM 1483 CE1 PHE A 95 -3.523 -7.456 -1.368 1.00 1.47 C ATOM 1484 CE2 PHE A 95 -1.930 -9.087 -0.517 1.00 1.58 C ATOM 1485 CZ PHE A 95 -3.217 -8.522 -0.507 1.00 1.64 C ATOM 0 H PHE A 95 1.636 -6.669 -4.750 1.00 0.47 H new ATOM 0 HA PHE A 95 -0.656 -8.269 -4.791 1.00 0.55 H new ATOM 0 HB2 PHE A 95 0.785 -7.376 -2.859 1.00 0.74 H new ATOM 0 HB3 PHE A 95 -0.119 -5.882 -3.004 1.00 0.74 H new ATOM 0 HD1 PHE A 95 -2.775 -6.131 -2.899 1.00 1.17 H new ATOM 0 HD2 PHE A 95 0.039 -9.023 -1.394 1.00 1.28 H new ATOM 0 HE1 PHE A 95 -4.512 -7.022 -1.360 1.00 1.47 H new ATOM 0 HE2 PHE A 95 -1.695 -9.906 0.147 1.00 1.58 H new ATOM 0 HZ PHE A 95 -3.971 -8.908 0.163 1.00 1.64 H new ATOM 1495 N ILE A 96 -1.379 -5.055 -5.216 1.00 0.72 N ATOM 1496 CA ILE A 96 -2.429 -4.186 -5.729 1.00 0.90 C ATOM 1497 C ILE A 96 -2.500 -4.323 -7.249 1.00 0.92 C ATOM 1498 O ILE A 96 -3.569 -4.206 -7.836 1.00 1.20 O ATOM 1499 CB ILE A 96 -2.211 -2.726 -5.294 1.00 0.92 C ATOM 1500 CG1 ILE A 96 -2.442 -2.551 -3.782 1.00 1.22 C ATOM 1501 CG2 ILE A 96 -3.194 -1.795 -6.012 1.00 1.10 C ATOM 1502 CD1 ILE A 96 -1.150 -2.710 -2.993 1.00 0.91 C ATOM 0 H ILE A 96 -0.563 -4.567 -4.847 1.00 0.72 H new ATOM 0 HA ILE A 96 -3.386 -4.494 -5.307 1.00 0.90 H new ATOM 0 HB ILE A 96 -1.181 -2.475 -5.549 1.00 0.92 H new ATOM 0 HG12 ILE A 96 -2.866 -1.566 -3.590 1.00 1.22 H new ATOM 0 HG13 ILE A 96 -3.171 -3.285 -3.438 1.00 1.22 H new ATOM 0 HG21 ILE A 96 -3.023 -0.768 -5.690 1.00 1.10 H new ATOM 0 HG22 ILE A 96 -3.043 -1.868 -7.089 1.00 1.10 H new ATOM 0 HG23 ILE A 96 -4.216 -2.086 -5.768 1.00 1.10 H new ATOM 0 HD11 ILE A 96 -1.354 -2.580 -1.930 1.00 0.91 H new ATOM 0 HD12 ILE A 96 -0.739 -3.705 -3.164 1.00 0.91 H new ATOM 0 HD13 ILE A 96 -0.430 -1.959 -3.319 1.00 0.91 H new ATOM 1514 N ASN A 97 -1.362 -4.561 -7.902 1.00 0.75 N ATOM 1515 CA ASN A 97 -1.324 -4.691 -9.349 1.00 0.92 C ATOM 1516 C ASN A 97 -2.206 -5.856 -9.809 1.00 1.03 C ATOM 1517 O ASN A 97 -2.778 -5.808 -10.894 1.00 1.29 O ATOM 1518 CB ASN A 97 0.127 -4.868 -9.806 1.00 0.89 C ATOM 1519 CG ASN A 97 0.315 -4.516 -11.273 1.00 1.27 C ATOM 1520 OD1 ASN A 97 -0.172 -3.494 -11.741 1.00 1.45 O ATOM 1521 ND2 ASN A 97 1.092 -5.302 -12.007 1.00 2.15 N ATOM 0 H ASN A 97 -0.456 -4.667 -7.446 1.00 0.75 H new ATOM 0 HA ASN A 97 -1.722 -3.785 -9.806 1.00 0.92 H new ATOM 0 HB2 ASN A 97 0.777 -4.239 -9.197 1.00 0.89 H new ATOM 0 HB3 ASN A 97 0.435 -5.900 -9.640 1.00 0.89 H new ATOM 0 HD21 ASN A 97 1.292 -5.059 -12.977 1.00 2.15 H new ATOM 0 HD22 ASN A 97 1.489 -6.149 -11.601 1.00 2.15 H new ATOM 1528 N ASP A 98 -2.310 -6.897 -8.977 1.00 0.86 N ATOM 1529 CA ASP A 98 -3.237 -8.007 -9.150 1.00 0.93 C ATOM 1530 C ASP A 98 -4.657 -7.493 -8.946 1.00 1.13 C ATOM 1531 O ASP A 98 -5.504 -7.573 -9.834 1.00 1.46 O ATOM 1532 CB ASP A 98 -2.927 -9.104 -8.118 1.00 0.88 C ATOM 1533 CG ASP A 98 -3.190 -10.506 -8.657 1.00 1.14 C ATOM 1534 OD1 ASP A 98 -2.361 -10.960 -9.478 1.00 2.18 O ATOM 1535 OD2 ASP A 98 -4.181 -11.120 -8.206 1.00 1.98 O ATOM 0 H ASP A 98 -1.732 -6.988 -8.142 1.00 0.86 H new ATOM 0 HA ASP A 98 -3.135 -8.425 -10.151 1.00 0.93 H new ATOM 0 HB2 ASP A 98 -1.884 -9.026 -7.812 1.00 0.88 H new ATOM 0 HB3 ASP A 98 -3.533 -8.941 -7.227 1.00 0.88 H new