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 Single : A 16 HIS : no HD1:sc= -0.277 X(o=-0.28,f=-0.42) USER MOD Single : A 20 HIS : no HD1:sc= -2.03! K(o=-2!,f=-0.92) USER MOD Single : A 49 LYS NZ :NH3+ 179:sc= 0.544 (180deg=0.543) USER MOD Single : A 53 SER OG : rot -50:sc= 0.331 USER MOD Single : A 54 ASN : amide:sc= 0.291 K(o=0.29,f=-1.8!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.297 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 142:sc= 0.744 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 74 MET CE :methyl 173:sc= 0 (180deg=-0.0873) USER MOD Single : A 75 HIS : no HE2:sc= -2.96 K(o=-3,f=-6.3!) USER MOD Single : A 76 SER OG : rot 38:sc= -0.14 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.037 USER MOD Single : A 79 HIS : no HD1:sc= -0.158 X(o=-0.16,f=-0.21) USER MOD Single : A 84 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0159) USER MOD Single : A 86 GLN : amide:sc= 0.0115 X(o=0.012,f=-0.0037) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= -0.209 K(o=-0.21,f=-3!) USER MOD Single : A 91 LYS NZ :NH3+ -115:sc= 1.08 (180deg=-0.836) USER MOD Single : A 92 THR OG1 : rot -99:sc= -0.488 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 97 ASN : amide:sc= -0.118 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.463 11.668 1.666 1.00 0.52 N ATOM 184 CA PHE A 14 -7.648 11.114 1.021 1.00 0.52 C ATOM 185 C PHE A 14 -7.308 9.798 0.339 1.00 0.42 C ATOM 186 O PHE A 14 -7.921 8.775 0.620 1.00 0.48 O ATOM 187 CB PHE A 14 -8.238 12.125 0.025 1.00 0.59 C ATOM 188 CG PHE A 14 -9.397 11.612 -0.810 1.00 1.19 C ATOM 189 CD1 PHE A 14 -9.156 10.905 -2.005 1.00 2.90 C ATOM 190 CD2 PHE A 14 -10.723 11.869 -0.414 1.00 1.93 C ATOM 191 CE1 PHE A 14 -10.228 10.440 -2.785 1.00 3.69 C ATOM 192 CE2 PHE A 14 -11.796 11.410 -1.196 1.00 2.40 C ATOM 193 CZ PHE A 14 -11.550 10.692 -2.380 1.00 2.95 C ATOM 0 HA PHE A 14 -8.404 10.914 1.780 1.00 0.52 H new ATOM 0 HB2 PHE A 14 -8.571 13.003 0.578 1.00 0.59 H new ATOM 0 HB3 PHE A 14 -7.445 12.453 -0.647 1.00 0.59 H new ATOM 0 HD1 PHE A 14 -8.141 10.719 -2.323 1.00 2.90 H new ATOM 0 HD2 PHE A 14 -10.916 12.421 0.494 1.00 1.93 H new ATOM 0 HE1 PHE A 14 -10.036 9.890 -3.694 1.00 3.69 H new ATOM 0 HE2 PHE A 14 -12.812 11.609 -0.887 1.00 2.40 H new ATOM 0 HZ PHE A 14 -12.376 10.335 -2.977 1.00 2.95 H new ATOM 203 N ILE A 15 -6.329 9.803 -0.564 1.00 0.34 N ATOM 204 CA ILE A 15 -5.980 8.590 -1.293 1.00 0.32 C ATOM 205 C ILE A 15 -5.406 7.510 -0.373 1.00 0.31 C ATOM 206 O ILE A 15 -5.590 6.328 -0.651 1.00 0.33 O ATOM 207 CB ILE A 15 -5.026 8.885 -2.446 1.00 0.31 C ATOM 208 CG1 ILE A 15 -3.693 9.378 -1.876 1.00 0.28 C ATOM 209 CG2 ILE A 15 -5.669 9.847 -3.449 1.00 0.36 C ATOM 210 CD1 ILE A 15 -2.964 10.375 -2.753 1.00 0.38 C ATOM 0 H ILE A 15 -5.771 10.622 -0.805 1.00 0.34 H new ATOM 0 HA ILE A 15 -6.907 8.200 -1.714 1.00 0.32 H new ATOM 0 HB ILE A 15 -4.816 7.978 -3.013 1.00 0.31 H new ATOM 0 HG12 ILE A 15 -3.875 9.834 -0.903 1.00 0.28 H new ATOM 0 HG13 ILE A 15 -3.044 8.518 -1.708 1.00 0.28 H new ATOM 0 HG21 ILE A 15 -4.971 10.044 -4.263 1.00 0.36 H new ATOM 0 HG22 ILE A 15 -6.578 9.400 -3.851 1.00 0.36 H new ATOM 0 HG23 ILE A 15 -5.916 10.783 -2.948 1.00 0.36 H new ATOM 0 HD11 ILE A 15 -2.031 10.669 -2.272 1.00 0.38 H new ATOM 0 HD12 ILE A 15 -2.746 9.919 -3.719 1.00 0.38 H new ATOM 0 HD13 ILE A 15 -3.590 11.255 -2.901 1.00 0.38 H new ATOM 222 N HIS A 16 -4.697 7.877 0.702 1.00 0.30 N ATOM 223 CA HIS A 16 -4.175 6.884 1.633 1.00 0.29 C ATOM 224 C HIS A 16 -5.373 6.127 2.214 1.00 0.33 C ATOM 225 O HIS A 16 -5.461 4.904 2.130 1.00 0.33 O ATOM 226 CB HIS A 16 -3.332 7.573 2.724 1.00 0.33 C ATOM 227 CG HIS A 16 -2.838 6.705 3.868 1.00 0.32 C ATOM 228 ND1 HIS A 16 -1.520 6.366 4.122 1.00 0.40 N ATOM 229 CD2 HIS A 16 -3.580 6.298 4.945 1.00 0.50 C ATOM 230 CE1 HIS A 16 -1.468 5.769 5.331 1.00 0.39 C ATOM 231 NE2 HIS A 16 -2.708 5.720 5.855 1.00 0.48 N ATOM 0 H HIS A 16 -4.477 8.844 0.942 1.00 0.30 H new ATOM 0 HA HIS A 16 -3.513 6.177 1.133 1.00 0.29 H new ATOM 0 HB2 HIS A 16 -2.465 8.027 2.245 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.924 8.385 3.147 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -4.648 6.407 5.064 1.00 0.50 H new ATOM 0 HE1 HIS A 16 -0.574 5.390 5.804 1.00 0.39 H new ATOM 0 HE2 HIS A 16 -2.961 5.327 6.762 1.00 0.48 H new ATOM 240 N GLU A 17 -6.325 6.869 2.786 1.00 0.39 N ATOM 241 CA GLU A 17 -7.579 6.327 3.294 1.00 0.44 C ATOM 242 C GLU A 17 -8.284 5.510 2.221 1.00 0.46 C ATOM 243 O GLU A 17 -8.838 4.467 2.536 1.00 0.49 O ATOM 244 CB GLU A 17 -8.502 7.449 3.788 1.00 0.51 C ATOM 245 CG GLU A 17 -8.200 7.864 5.229 1.00 0.74 C ATOM 246 CD GLU A 17 -9.049 9.084 5.600 1.00 1.23 C ATOM 247 OE1 GLU A 17 -10.237 8.922 5.957 1.00 2.14 O ATOM 248 OE2 GLU A 17 -8.553 10.222 5.451 1.00 1.96 O ATOM 0 H GLU A 17 -6.241 7.878 2.909 1.00 0.39 H new ATOM 0 HA GLU A 17 -7.344 5.676 4.136 1.00 0.44 H new ATOM 0 HB2 GLU A 17 -8.398 8.315 3.134 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -9.539 7.120 3.718 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -8.414 7.039 5.908 1.00 0.74 H new ATOM 0 HG3 GLU A 17 -7.141 8.099 5.336 1.00 0.74 H new ATOM 255 N PHE A 18 -8.265 5.949 0.963 1.00 0.47 N ATOM 256 CA PHE A 18 -8.931 5.272 -0.140 1.00 0.52 C ATOM 257 C PHE A 18 -8.413 3.849 -0.274 1.00 0.48 C ATOM 258 O PHE A 18 -9.208 2.915 -0.334 1.00 0.52 O ATOM 259 CB PHE A 18 -8.734 6.079 -1.429 1.00 0.57 C ATOM 260 CG PHE A 18 -9.816 5.877 -2.464 1.00 0.79 C ATOM 261 CD1 PHE A 18 -9.828 4.727 -3.274 1.00 2.47 C ATOM 262 CD2 PHE A 18 -10.812 6.858 -2.622 1.00 1.77 C ATOM 263 CE1 PHE A 18 -10.834 4.564 -4.243 1.00 2.84 C ATOM 264 CE2 PHE A 18 -11.814 6.696 -3.592 1.00 1.85 C ATOM 265 CZ PHE A 18 -11.824 5.549 -4.404 1.00 1.69 C ATOM 0 H PHE A 18 -7.777 6.799 0.681 1.00 0.47 H new ATOM 0 HA PHE A 18 -10.001 5.208 0.057 1.00 0.52 H new ATOM 0 HB2 PHE A 18 -8.684 7.138 -1.176 1.00 0.57 H new ATOM 0 HB3 PHE A 18 -7.773 5.810 -1.868 1.00 0.57 H new ATOM 0 HD1 PHE A 18 -9.066 3.971 -3.152 1.00 2.47 H new ATOM 0 HD2 PHE A 18 -10.806 7.738 -1.996 1.00 1.77 H new ATOM 0 HE1 PHE A 18 -10.846 3.681 -4.864 1.00 2.84 H new ATOM 0 HE2 PHE A 18 -12.576 7.452 -3.714 1.00 1.85 H new ATOM 0 HZ PHE A 18 -12.593 5.424 -5.152 1.00 1.69 H new ATOM 275 N GLY A 19 -7.090 3.668 -0.258 1.00 0.43 N ATOM 276 CA GLY A 19 -6.500 2.339 -0.187 1.00 0.41 C ATOM 277 C GLY A 19 -7.144 1.528 0.931 1.00 0.38 C ATOM 278 O GLY A 19 -7.572 0.397 0.731 1.00 0.40 O ATOM 0 H GLY A 19 -6.411 4.429 -0.293 1.00 0.43 H new ATOM 0 HA2 GLY A 19 -6.631 1.825 -1.139 1.00 0.41 H new ATOM 0 HA3 GLY A 19 -5.427 2.420 -0.014 1.00 0.41 H new ATOM 282 N HIS A 20 -7.246 2.121 2.118 1.00 0.37 N ATOM 283 CA HIS A 20 -7.805 1.462 3.284 1.00 0.37 C ATOM 284 C HIS A 20 -9.258 1.045 3.064 1.00 0.37 C ATOM 285 O HIS A 20 -9.639 -0.064 3.419 1.00 0.37 O ATOM 286 CB HIS A 20 -7.655 2.400 4.489 1.00 0.47 C ATOM 287 CG HIS A 20 -7.548 1.694 5.808 1.00 0.58 C ATOM 288 ND1 HIS A 20 -6.567 1.918 6.754 1.00 0.55 N ATOM 289 CD2 HIS A 20 -8.412 0.752 6.290 1.00 1.67 C ATOM 290 CE1 HIS A 20 -6.850 1.137 7.811 1.00 0.93 C ATOM 291 NE2 HIS A 20 -7.962 0.415 7.551 1.00 1.84 N ATOM 0 H HIS A 20 -6.940 3.078 2.294 1.00 0.37 H new ATOM 0 HA HIS A 20 -7.259 0.538 3.473 1.00 0.37 H new ATOM 0 HB2 HIS A 20 -6.768 3.017 4.347 1.00 0.47 H new ATOM 0 HB3 HIS A 20 -8.511 3.074 4.519 1.00 0.47 H new ATOM 0 HD2 HIS A 20 -9.277 0.350 5.784 1.00 1.67 H new ATOM 0 HE1 HIS A 20 -6.277 1.093 8.726 1.00 0.93 H new ATOM 0 HE2 HIS A 20 -8.395 -0.263 8.179 1.00 1.84 H new ATOM 300 N ALA A 21 -10.089 1.923 2.509 1.00 0.43 N ATOM 301 CA ALA A 21 -11.490 1.631 2.264 1.00 0.49 C ATOM 302 C ALA A 21 -11.619 0.536 1.209 1.00 0.53 C ATOM 303 O ALA A 21 -12.592 -0.210 1.201 1.00 0.62 O ATOM 304 CB ALA A 21 -12.210 2.909 1.827 1.00 0.58 C ATOM 0 H ALA A 21 -9.805 2.858 2.217 1.00 0.43 H new ATOM 0 HA ALA A 21 -11.955 1.270 3.181 1.00 0.49 H new ATOM 0 HB1 ALA A 21 -13.262 2.689 1.643 1.00 0.58 H new ATOM 0 HB2 ALA A 21 -12.128 3.660 2.613 1.00 0.58 H new ATOM 0 HB3 ALA A 21 -11.754 3.289 0.913 1.00 0.58 H new ATOM 310 N VAL A 22 -10.643 0.408 0.312 1.00 0.50 N ATOM 311 CA VAL A 22 -10.680 -0.701 -0.632 1.00 0.57 C ATOM 312 C VAL A 22 -10.334 -2.003 0.074 1.00 0.52 C ATOM 313 O VAL A 22 -10.952 -3.034 -0.188 1.00 0.57 O ATOM 314 CB VAL A 22 -9.784 -0.399 -1.846 1.00 0.68 C ATOM 315 CG1 VAL A 22 -9.600 -1.613 -2.764 1.00 0.76 C ATOM 316 CG2 VAL A 22 -10.405 0.737 -2.670 1.00 0.79 C ATOM 0 H VAL A 22 -9.844 1.036 0.221 1.00 0.50 H new ATOM 0 HA VAL A 22 -11.690 -0.824 -1.023 1.00 0.57 H new ATOM 0 HB VAL A 22 -8.806 -0.119 -1.455 1.00 0.68 H new ATOM 0 HG11 VAL A 22 -8.959 -1.341 -3.603 1.00 0.76 H new ATOM 0 HG12 VAL A 22 -9.139 -2.426 -2.204 1.00 0.76 H new ATOM 0 HG13 VAL A 22 -10.571 -1.936 -3.139 1.00 0.76 H new ATOM 0 HG21 VAL A 22 -9.771 0.951 -3.530 1.00 0.79 H new ATOM 0 HG22 VAL A 22 -11.395 0.437 -3.015 1.00 0.79 H new ATOM 0 HG23 VAL A 22 -10.491 1.630 -2.051 1.00 0.79 H new ATOM 326 N ASP A 23 -9.390 -1.946 1.008 1.00 0.49 N ATOM 327 CA ASP A 23 -9.041 -3.083 1.842 1.00 0.51 C ATOM 328 C ASP A 23 -10.257 -3.589 2.611 1.00 0.47 C ATOM 329 O ASP A 23 -10.388 -4.782 2.866 1.00 0.58 O ATOM 330 CB ASP A 23 -7.917 -2.682 2.806 1.00 0.57 C ATOM 331 CG ASP A 23 -6.956 -3.830 3.088 1.00 0.73 C ATOM 332 OD1 ASP A 23 -7.318 -4.989 2.800 1.00 1.64 O ATOM 333 OD2 ASP A 23 -5.858 -3.526 3.597 1.00 1.89 O ATOM 0 H ASP A 23 -8.846 -1.106 1.206 1.00 0.49 H new ATOM 0 HA ASP A 23 -8.693 -3.896 1.205 1.00 0.51 H new ATOM 0 HB2 ASP A 23 -7.363 -1.843 2.385 1.00 0.57 H new ATOM 0 HB3 ASP A 23 -8.352 -2.338 3.744 1.00 0.57 H new ATOM 692 N ASP A 46 3.478 -11.721 5.228 1.00 0.75 N ATOM 693 CA ASP A 46 4.815 -11.960 4.675 1.00 0.66 C ATOM 694 C ASP A 46 5.372 -10.682 4.056 1.00 0.51 C ATOM 695 O ASP A 46 6.370 -10.120 4.506 1.00 0.53 O ATOM 696 CB ASP A 46 4.700 -13.083 3.650 1.00 0.75 C ATOM 697 CG ASP A 46 6.052 -13.701 3.311 1.00 1.15 C ATOM 698 OD1 ASP A 46 6.455 -14.619 4.058 1.00 2.56 O ATOM 699 OD2 ASP A 46 6.637 -13.276 2.291 1.00 1.74 O ATOM 0 HA ASP A 46 5.511 -12.256 5.460 1.00 0.66 H new ATOM 0 HB2 ASP A 46 4.036 -13.857 4.036 1.00 0.75 H new ATOM 0 HB3 ASP A 46 4.242 -12.695 2.740 1.00 0.75 H new ATOM 704 N ILE A 47 4.643 -10.177 3.063 1.00 0.44 N ATOM 705 CA ILE A 47 4.893 -8.941 2.336 1.00 0.37 C ATOM 706 C ILE A 47 5.087 -7.793 3.330 1.00 0.35 C ATOM 707 O ILE A 47 6.025 -7.006 3.244 1.00 0.37 O ATOM 708 CB ILE A 47 3.686 -8.729 1.401 1.00 0.37 C ATOM 709 CG1 ILE A 47 3.602 -9.837 0.337 1.00 0.44 C ATOM 710 CG2 ILE A 47 3.678 -7.340 0.763 1.00 0.37 C ATOM 711 CD1 ILE A 47 4.362 -9.462 -0.926 1.00 0.43 C ATOM 0 H ILE A 47 3.807 -10.654 2.725 1.00 0.44 H new ATOM 0 HA ILE A 47 5.804 -8.983 1.739 1.00 0.37 H new ATOM 0 HB ILE A 47 2.792 -8.792 2.022 1.00 0.37 H new ATOM 0 HG12 ILE A 47 4.007 -10.764 0.744 1.00 0.44 H new ATOM 0 HG13 ILE A 47 2.557 -10.027 0.090 1.00 0.44 H new ATOM 0 HG21 ILE A 47 2.808 -7.243 0.114 1.00 0.37 H new ATOM 0 HG22 ILE A 47 3.635 -6.581 1.544 1.00 0.37 H new ATOM 0 HG23 ILE A 47 4.586 -7.204 0.175 1.00 0.37 H new ATOM 0 HD11 ILE A 47 4.279 -10.269 -1.654 1.00 0.43 H new ATOM 0 HD12 ILE A 47 3.940 -8.549 -1.347 1.00 0.43 H new ATOM 0 HD13 ILE A 47 5.412 -9.298 -0.684 1.00 0.43 H new ATOM 723 N PHE A 48 4.186 -7.682 4.301 1.00 0.37 N ATOM 724 CA PHE A 48 4.287 -6.663 5.328 1.00 0.37 C ATOM 725 C PHE A 48 5.535 -6.833 6.189 1.00 0.35 C ATOM 726 O PHE A 48 6.057 -5.852 6.698 1.00 0.37 O ATOM 727 CB PHE A 48 3.030 -6.737 6.192 1.00 0.40 C ATOM 728 CG PHE A 48 3.097 -5.877 7.434 1.00 0.40 C ATOM 729 CD1 PHE A 48 3.435 -4.522 7.321 1.00 0.36 C ATOM 730 CD2 PHE A 48 2.869 -6.431 8.704 1.00 0.47 C ATOM 731 CE1 PHE A 48 3.559 -3.726 8.464 1.00 0.39 C ATOM 732 CE2 PHE A 48 2.903 -5.614 9.848 1.00 0.51 C ATOM 733 CZ PHE A 48 3.278 -4.265 9.730 1.00 0.47 C ATOM 0 H PHE A 48 3.374 -8.292 4.394 1.00 0.37 H new ATOM 0 HA PHE A 48 4.372 -5.687 4.850 1.00 0.37 H new ATOM 0 HB2 PHE A 48 2.171 -6.432 5.595 1.00 0.40 H new ATOM 0 HB3 PHE A 48 2.862 -7.773 6.486 1.00 0.40 H new ATOM 0 HD1 PHE A 48 3.601 -4.090 6.345 1.00 0.36 H new ATOM 0 HD2 PHE A 48 2.667 -7.487 8.802 1.00 0.47 H new ATOM 0 HE1 PHE A 48 3.871 -2.696 8.373 1.00 0.39 H new ATOM 0 HE2 PHE A 48 2.642 -6.022 10.813 1.00 0.51 H new ATOM 0 HZ PHE A 48 3.350 -3.644 10.611 1.00 0.47 H new ATOM 743 N LYS A 49 6.030 -8.043 6.433 1.00 0.36 N ATOM 744 CA LYS A 49 7.195 -8.123 7.300 1.00 0.37 C ATOM 745 C LYS A 49 8.419 -7.555 6.602 1.00 0.38 C ATOM 746 O LYS A 49 9.171 -6.806 7.217 1.00 0.42 O ATOM 747 CB LYS A 49 7.447 -9.553 7.779 1.00 0.46 C ATOM 748 CG LYS A 49 6.320 -10.019 8.700 1.00 0.81 C ATOM 749 CD LYS A 49 6.284 -9.334 10.065 1.00 1.11 C ATOM 750 CE LYS A 49 5.242 -8.210 10.023 1.00 0.76 C ATOM 751 NZ LYS A 49 5.119 -7.529 11.325 1.00 1.10 N ATOM 0 H LYS A 49 5.671 -8.926 6.070 1.00 0.36 H new ATOM 0 HA LYS A 49 6.993 -7.519 8.185 1.00 0.37 H new ATOM 0 HB2 LYS A 49 7.523 -10.221 6.921 1.00 0.46 H new ATOM 0 HB3 LYS A 49 8.399 -9.603 8.307 1.00 0.46 H new ATOM 0 HG2 LYS A 49 5.367 -9.850 8.199 1.00 0.81 H new ATOM 0 HG3 LYS A 49 6.414 -11.094 8.851 1.00 0.81 H new ATOM 0 HD2 LYS A 49 6.032 -10.055 10.843 1.00 1.11 H new ATOM 0 HD3 LYS A 49 7.266 -8.930 10.311 1.00 1.11 H new ATOM 0 HE2 LYS A 49 5.520 -7.485 9.258 1.00 0.76 H new ATOM 0 HE3 LYS A 49 4.275 -8.622 9.735 1.00 0.76 H new ATOM 0 HZ1 LYS A 49 4.418 -6.765 11.252 1.00 1.10 H new ATOM 0 HZ2 LYS A 49 4.813 -8.212 12.047 1.00 1.10 H new ATOM 0 HZ3 LYS A 49 6.040 -7.129 11.596 1.00 1.10 H new ATOM 765 N GLU A 50 8.625 -7.930 5.342 1.00 0.42 N ATOM 766 CA GLU A 50 9.803 -7.493 4.614 1.00 0.50 C ATOM 767 C GLU A 50 9.589 -6.067 4.104 1.00 0.45 C ATOM 768 O GLU A 50 10.270 -5.124 4.505 1.00 0.48 O ATOM 769 CB GLU A 50 10.067 -8.460 3.448 1.00 0.64 C ATOM 770 CG GLU A 50 10.553 -9.837 3.914 1.00 2.03 C ATOM 771 CD GLU A 50 12.019 -9.800 4.343 1.00 1.80 C ATOM 772 OE1 GLU A 50 12.281 -9.290 5.455 1.00 2.32 O ATOM 773 OE2 GLU A 50 12.858 -10.276 3.544 1.00 2.27 O ATOM 0 H GLU A 50 7.994 -8.531 4.811 1.00 0.42 H new ATOM 0 HA GLU A 50 10.672 -7.496 5.272 1.00 0.50 H new ATOM 0 HB2 GLU A 50 9.152 -8.580 2.868 1.00 0.64 H new ATOM 0 HB3 GLU A 50 10.811 -8.024 2.782 1.00 0.64 H new ATOM 0 HG2 GLU A 50 9.938 -10.178 4.747 1.00 2.03 H new ATOM 0 HG3 GLU A 50 10.427 -10.560 3.108 1.00 2.03 H new ATOM 780 N GLU A 51 8.638 -5.898 3.188 1.00 0.41 N ATOM 781 CA GLU A 51 8.447 -4.628 2.506 1.00 0.36 C ATOM 782 C GLU A 51 7.808 -3.600 3.447 1.00 0.34 C ATOM 783 O GLU A 51 8.092 -2.403 3.341 1.00 0.33 O ATOM 784 CB GLU A 51 7.641 -4.832 1.221 1.00 0.35 C ATOM 785 CG GLU A 51 8.463 -5.531 0.124 1.00 0.70 C ATOM 786 CD GLU A 51 8.780 -7.008 0.373 1.00 1.15 C ATOM 787 OE1 GLU A 51 7.854 -7.807 0.629 1.00 2.65 O ATOM 788 OE2 GLU A 51 9.954 -7.399 0.195 1.00 1.90 O ATOM 0 H GLU A 51 7.987 -6.630 2.903 1.00 0.41 H new ATOM 0 HA GLU A 51 9.418 -4.226 2.215 1.00 0.36 H new ATOM 0 HB2 GLU A 51 6.753 -5.425 1.441 1.00 0.35 H new ATOM 0 HB3 GLU A 51 7.295 -3.866 0.854 1.00 0.35 H new ATOM 0 HG2 GLU A 51 7.922 -5.448 -0.819 1.00 0.70 H new ATOM 0 HG3 GLU A 51 9.403 -4.992 0.000 1.00 0.70 H new ATOM 795 N GLY A 52 7.019 -4.049 4.430 1.00 0.34 N ATOM 796 CA GLY A 52 6.535 -3.245 5.545 1.00 0.32 C ATOM 797 C GLY A 52 7.619 -2.826 6.544 1.00 0.33 C ATOM 798 O GLY A 52 7.358 -2.652 7.733 1.00 0.31 O ATOM 0 H GLY A 52 6.692 -5.015 4.467 1.00 0.34 H new ATOM 0 HA2 GLY A 52 6.057 -2.349 5.150 1.00 0.32 H new ATOM 0 HA3 GLY A 52 5.767 -3.808 6.076 1.00 0.32 H new ATOM 802 N SER A 53 8.840 -2.588 6.073 1.00 0.42 N ATOM 803 CA SER A 53 9.822 -1.785 6.770 1.00 0.50 C ATOM 804 C SER A 53 10.704 -1.118 5.716 1.00 0.63 C ATOM 805 O SER A 53 11.930 -1.109 5.841 1.00 1.03 O ATOM 806 CB SER A 53 10.610 -2.682 7.730 1.00 0.58 C ATOM 807 OG SER A 53 11.515 -1.913 8.497 1.00 1.58 O ATOM 0 H SER A 53 9.173 -2.956 5.182 1.00 0.42 H new ATOM 0 HA SER A 53 9.363 -1.003 7.375 1.00 0.50 H new ATOM 0 HB2 SER A 53 9.922 -3.210 8.390 1.00 0.58 H new ATOM 0 HB3 SER A 53 11.155 -3.439 7.165 1.00 0.58 H new ATOM 0 HG SER A 53 12.039 -1.336 7.903 1.00 1.58 H new ATOM 813 N ASN A 54 10.092 -0.580 4.654 1.00 0.41 N ATOM 814 CA ASN A 54 10.861 0.001 3.560 1.00 0.41 C ATOM 815 C ASN A 54 10.171 1.161 2.869 1.00 0.41 C ATOM 816 O ASN A 54 10.825 2.145 2.533 1.00 0.54 O ATOM 817 CB ASN A 54 11.219 -1.087 2.534 1.00 0.44 C ATOM 818 CG ASN A 54 12.714 -1.092 2.276 1.00 0.75 C ATOM 819 OD1 ASN A 54 13.173 -0.780 1.184 1.00 1.29 O ATOM 820 ND2 ASN A 54 13.492 -1.427 3.295 1.00 2.10 N ATOM 0 H ASN A 54 9.080 -0.537 4.534 1.00 0.41 H new ATOM 0 HA ASN A 54 11.765 0.412 4.009 1.00 0.41 H new ATOM 0 HB2 ASN A 54 10.903 -2.063 2.903 1.00 0.44 H new ATOM 0 HB3 ASN A 54 10.682 -0.909 1.602 1.00 0.44 H new ATOM 0 HD21 ASN A 54 14.506 -1.430 3.183 1.00 2.10 H new ATOM 0 HD22 ASN A 54 13.077 -1.682 4.191 1.00 2.10 H new ATOM 827 N LEU A 55 8.869 1.050 2.614 1.00 0.33 N ATOM 828 CA LEU A 55 8.156 2.097 1.889 1.00 0.32 C ATOM 829 C LEU A 55 8.199 3.416 2.660 1.00 0.36 C ATOM 830 O LEU A 55 8.299 4.489 2.071 1.00 0.41 O ATOM 831 CB LEU A 55 6.701 1.685 1.650 1.00 0.28 C ATOM 832 CG LEU A 55 6.538 0.320 0.975 1.00 0.28 C ATOM 833 CD1 LEU A 55 5.090 0.144 0.519 1.00 0.29 C ATOM 834 CD2 LEU A 55 7.475 0.179 -0.223 1.00 0.33 C ATOM 0 H LEU A 55 8.293 0.256 2.895 1.00 0.33 H new ATOM 0 HA LEU A 55 8.650 2.238 0.927 1.00 0.32 H new ATOM 0 HB2 LEU A 55 6.178 1.670 2.606 1.00 0.28 H new ATOM 0 HB3 LEU A 55 6.217 2.443 1.034 1.00 0.28 H new ATOM 0 HG LEU A 55 6.795 -0.452 1.700 1.00 0.28 H new ATOM 0 HD11 LEU A 55 4.975 -0.828 0.039 1.00 0.29 H new ATOM 0 HD12 LEU A 55 4.427 0.203 1.382 1.00 0.29 H new ATOM 0 HD13 LEU A 55 4.833 0.931 -0.190 1.00 0.29 H new ATOM 0 HD21 LEU A 55 7.336 -0.800 -0.681 1.00 0.33 H new ATOM 0 HD22 LEU A 55 7.251 0.956 -0.954 1.00 0.33 H new ATOM 0 HD23 LEU A 55 8.508 0.280 0.109 1.00 0.33 H new ATOM 846 N THR A 56 8.081 3.324 3.984 1.00 0.35 N ATOM 847 CA THR A 56 8.019 4.451 4.907 1.00 0.39 C ATOM 848 C THR A 56 7.850 3.886 6.320 1.00 0.37 C ATOM 849 O THR A 56 7.618 2.687 6.485 1.00 0.36 O ATOM 850 CB THR A 56 6.911 5.454 4.508 1.00 0.41 C ATOM 851 OG1 THR A 56 6.635 6.367 5.556 1.00 0.48 O ATOM 852 CG2 THR A 56 5.593 4.791 4.123 1.00 0.37 C ATOM 0 H THR A 56 8.024 2.424 4.460 1.00 0.35 H new ATOM 0 HA THR A 56 8.941 5.031 4.870 1.00 0.39 H new ATOM 0 HB THR A 56 7.313 5.968 3.635 1.00 0.41 H new ATOM 0 HG1 THR A 56 5.932 6.988 5.272 1.00 0.48 H new ATOM 0 HG21 THR A 56 4.865 5.557 3.856 1.00 0.37 H new ATOM 0 HG22 THR A 56 5.753 4.130 3.271 1.00 0.37 H new ATOM 0 HG23 THR A 56 5.217 4.212 4.966 1.00 0.37 H new ATOM 860 N SER A 57 7.917 4.734 7.347 1.00 0.41 N ATOM 861 CA SER A 57 7.535 4.371 8.701 1.00 0.41 C ATOM 862 C SER A 57 6.061 3.967 8.749 1.00 0.38 C ATOM 863 O SER A 57 5.700 3.055 9.488 1.00 0.37 O ATOM 864 CB SER A 57 7.804 5.542 9.644 1.00 0.48 C ATOM 865 OG SER A 57 9.114 6.025 9.423 1.00 0.96 O ATOM 0 H SER A 57 8.241 5.697 7.256 1.00 0.41 H new ATOM 0 HA SER A 57 8.131 3.517 9.022 1.00 0.41 H new ATOM 0 HB2 SER A 57 7.077 6.336 9.474 1.00 0.48 H new ATOM 0 HB3 SER A 57 7.691 5.223 10.680 1.00 0.48 H new ATOM 0 HG SER A 57 9.291 6.778 10.025 1.00 0.96 H new ATOM 871 N TYR A 58 5.207 4.603 7.936 1.00 0.39 N ATOM 872 CA TYR A 58 3.805 4.201 7.811 1.00 0.41 C ATOM 873 C TYR A 58 3.650 2.831 7.148 1.00 0.39 C ATOM 874 O TYR A 58 2.567 2.253 7.163 1.00 0.56 O ATOM 875 CB TYR A 58 2.997 5.258 7.038 1.00 0.47 C ATOM 876 CG TYR A 58 2.241 6.225 7.924 1.00 0.63 C ATOM 877 CD1 TYR A 58 1.403 5.718 8.934 1.00 0.63 C ATOM 878 CD2 TYR A 58 2.330 7.615 7.724 1.00 0.91 C ATOM 879 CE1 TYR A 58 0.688 6.585 9.772 1.00 0.88 C ATOM 880 CE2 TYR A 58 1.595 8.493 8.541 1.00 1.19 C ATOM 881 CZ TYR A 58 0.773 7.981 9.576 1.00 1.16 C ATOM 882 OH TYR A 58 0.059 8.823 10.376 1.00 1.45 O ATOM 0 H TYR A 58 5.466 5.400 7.355 1.00 0.39 H new ATOM 0 HA TYR A 58 3.410 4.122 8.824 1.00 0.41 H new ATOM 0 HB2 TYR A 58 3.675 5.822 6.398 1.00 0.47 H new ATOM 0 HB3 TYR A 58 2.288 4.751 6.383 1.00 0.47 H new ATOM 0 HD1 TYR A 58 1.310 4.650 9.065 1.00 0.63 H new ATOM 0 HD2 TYR A 58 2.963 8.008 6.942 1.00 0.91 H new ATOM 0 HE1 TYR A 58 0.074 6.186 10.566 1.00 0.88 H new ATOM 0 HE2 TYR A 58 1.657 9.559 8.379 1.00 1.19 H new ATOM 0 HH TYR A 58 0.230 9.751 10.110 1.00 1.45 H new ATOM 892 N GLY A 59 4.730 2.295 6.583 1.00 0.37 N ATOM 893 CA GLY A 59 4.760 0.959 6.039 1.00 0.37 C ATOM 894 C GLY A 59 5.015 -0.065 7.134 1.00 0.35 C ATOM 895 O GLY A 59 4.901 -1.252 6.874 1.00 0.39 O ATOM 0 H GLY A 59 5.616 2.792 6.494 1.00 0.37 H new ATOM 0 HA2 GLY A 59 3.813 0.741 5.545 1.00 0.37 H new ATOM 0 HA3 GLY A 59 5.539 0.888 5.280 1.00 0.37 H new ATOM 899 N ARG A 60 5.359 0.362 8.353 1.00 0.37 N ATOM 900 CA ARG A 60 5.751 -0.539 9.432 1.00 0.40 C ATOM 901 C ARG A 60 4.854 -0.415 10.660 1.00 0.35 C ATOM 902 O ARG A 60 5.023 -1.163 11.621 1.00 0.40 O ATOM 903 CB ARG A 60 7.206 -0.237 9.794 1.00 0.50 C ATOM 904 CG ARG A 60 7.876 -1.358 10.607 1.00 0.60 C ATOM 905 CD ARG A 60 8.083 -0.936 12.068 1.00 1.24 C ATOM 906 NE ARG A 60 8.569 -2.049 12.895 1.00 1.31 N ATOM 907 CZ ARG A 60 8.831 -1.966 14.206 1.00 1.78 C ATOM 908 NH1 ARG A 60 8.686 -0.802 14.842 1.00 2.55 N ATOM 909 NH2 ARG A 60 9.238 -3.041 14.883 1.00 1.95 N ATOM 0 H ARG A 60 5.372 1.347 8.616 1.00 0.37 H new ATOM 0 HA ARG A 60 5.642 -1.567 9.085 1.00 0.40 H new ATOM 0 HB2 ARG A 60 7.774 -0.072 8.879 1.00 0.50 H new ATOM 0 HB3 ARG A 60 7.246 0.690 10.365 1.00 0.50 H new ATOM 0 HG2 ARG A 60 7.260 -2.256 10.569 1.00 0.60 H new ATOM 0 HG3 ARG A 60 8.837 -1.611 10.159 1.00 0.60 H new ATOM 0 HD2 ARG A 60 8.797 -0.113 12.111 1.00 1.24 H new ATOM 0 HD3 ARG A 60 7.143 -0.564 12.475 1.00 1.24 H new ATOM 0 HE ARG A 60 8.717 -2.949 12.438 1.00 1.31 H new ATOM 0 HH11 ARG A 60 8.376 0.024 14.330 1.00 2.55 H new ATOM 0 HH12 ARG A 60 8.885 -0.738 15.840 1.00 2.55 H new ATOM 0 HH21 ARG A 60 9.352 -3.934 14.402 1.00 1.95 H new ATOM 0 HH22 ARG A 60 9.436 -2.970 15.881 1.00 1.95 H new ATOM 923 N THR A 61 3.943 0.555 10.653 1.00 0.34 N ATOM 924 CA THR A 61 2.862 0.687 11.626 1.00 0.37 C ATOM 925 C THR A 61 1.874 -0.479 11.437 1.00 0.44 C ATOM 926 O THR A 61 2.291 -1.597 11.148 1.00 0.74 O ATOM 927 CB THR A 61 2.225 2.077 11.456 1.00 0.39 C ATOM 928 OG1 THR A 61 1.968 2.304 10.100 1.00 0.69 O ATOM 929 CG2 THR A 61 3.123 3.203 11.940 1.00 0.75 C ATOM 0 H THR A 61 3.937 1.293 9.949 1.00 0.34 H new ATOM 0 HA THR A 61 3.222 0.623 12.653 1.00 0.37 H new ATOM 0 HB THR A 61 1.314 2.077 12.055 1.00 0.39 H new ATOM 0 HG1 THR A 61 1.118 2.781 10.004 1.00 0.69 H new ATOM 0 HG21 THR A 61 2.619 4.158 11.794 1.00 0.75 H new ATOM 0 HG22 THR A 61 3.340 3.065 12.999 1.00 0.75 H new ATOM 0 HG23 THR A 61 4.055 3.194 11.374 1.00 0.75 H new ATOM 937 N ASN A 62 0.562 -0.299 11.632 1.00 0.41 N ATOM 938 CA ASN A 62 -0.352 -1.410 11.409 1.00 0.41 C ATOM 939 C ASN A 62 -0.285 -1.831 9.942 1.00 0.37 C ATOM 940 O ASN A 62 -0.097 -1.002 9.056 1.00 0.36 O ATOM 941 CB ASN A 62 -1.786 -1.037 11.809 1.00 0.47 C ATOM 942 CG ASN A 62 -1.998 -1.225 13.302 1.00 0.99 C ATOM 943 OD1 ASN A 62 -1.949 -2.344 13.792 1.00 1.46 O ATOM 944 ND2 ASN A 62 -2.235 -0.154 14.048 1.00 2.21 N ATOM 0 H ASN A 62 0.128 0.574 11.933 1.00 0.41 H new ATOM 0 HA ASN A 62 -0.050 -2.249 12.036 1.00 0.41 H new ATOM 0 HB2 ASN A 62 -1.986 -0.001 11.537 1.00 0.47 H new ATOM 0 HB3 ASN A 62 -2.494 -1.654 11.256 1.00 0.47 H new ATOM 0 HD21 ASN A 62 -2.381 -0.254 15.053 1.00 2.21 H new ATOM 0 HD22 ASN A 62 -2.271 0.770 13.617 1.00 2.21 H new ATOM 951 N GLU A 63 -0.499 -3.119 9.675 1.00 0.39 N ATOM 952 CA GLU A 63 -0.458 -3.669 8.323 1.00 0.38 C ATOM 953 C GLU A 63 -1.512 -3.004 7.424 1.00 0.36 C ATOM 954 O GLU A 63 -1.335 -2.858 6.219 1.00 0.38 O ATOM 955 CB GLU A 63 -0.624 -5.187 8.428 1.00 0.45 C ATOM 956 CG GLU A 63 -0.354 -5.871 7.084 1.00 0.69 C ATOM 957 CD GLU A 63 -0.098 -7.378 7.205 1.00 1.69 C ATOM 958 OE1 GLU A 63 0.160 -7.832 8.342 1.00 2.78 O ATOM 959 OE2 GLU A 63 -0.103 -8.052 6.149 1.00 2.59 O ATOM 0 H GLU A 63 -0.706 -3.812 10.394 1.00 0.39 H new ATOM 0 HA GLU A 63 0.499 -3.457 7.846 1.00 0.38 H new ATOM 0 HB2 GLU A 63 0.060 -5.578 9.181 1.00 0.45 H new ATOM 0 HB3 GLU A 63 -1.635 -5.422 8.762 1.00 0.45 H new ATOM 0 HG2 GLU A 63 -1.206 -5.707 6.424 1.00 0.69 H new ATOM 0 HG3 GLU A 63 0.509 -5.401 6.613 1.00 0.69 H new ATOM 966 N ALA A 64 -2.599 -2.536 8.036 1.00 0.37 N ATOM 967 CA ALA A 64 -3.621 -1.726 7.398 1.00 0.39 C ATOM 968 C ALA A 64 -3.064 -0.426 6.828 1.00 0.35 C ATOM 969 O ALA A 64 -3.477 0.026 5.763 1.00 0.37 O ATOM 970 CB ALA A 64 -4.689 -1.430 8.450 1.00 0.50 C ATOM 0 H ALA A 64 -2.793 -2.719 9.020 1.00 0.37 H new ATOM 0 HA ALA A 64 -4.036 -2.274 6.552 1.00 0.39 H new ATOM 0 HB1 ALA A 64 -5.477 -0.821 8.007 1.00 0.50 H new ATOM 0 HB2 ALA A 64 -5.114 -2.367 8.811 1.00 0.50 H new ATOM 0 HB3 ALA A 64 -4.239 -0.891 9.284 1.00 0.50 H new ATOM 976 N GLU A 65 -2.165 0.224 7.561 1.00 0.35 N ATOM 977 CA GLU A 65 -1.533 1.430 7.073 1.00 0.32 C ATOM 978 C GLU A 65 -0.584 1.092 5.950 1.00 0.27 C ATOM 979 O GLU A 65 -0.654 1.742 4.921 1.00 0.33 O ATOM 980 CB GLU A 65 -0.792 2.164 8.176 1.00 0.36 C ATOM 981 CG GLU A 65 -1.765 2.418 9.317 1.00 0.49 C ATOM 982 CD GLU A 65 -1.359 3.684 10.048 1.00 0.82 C ATOM 983 OE1 GLU A 65 -0.419 3.584 10.869 1.00 2.04 O ATOM 984 OE2 GLU A 65 -1.940 4.736 9.702 1.00 1.41 O ATOM 0 H GLU A 65 -1.863 -0.068 8.491 1.00 0.35 H new ATOM 0 HA GLU A 65 -2.317 2.092 6.705 1.00 0.32 H new ATOM 0 HB2 GLU A 65 0.055 1.572 8.524 1.00 0.36 H new ATOM 0 HB3 GLU A 65 -0.391 3.106 7.802 1.00 0.36 H new ATOM 0 HG2 GLU A 65 -2.779 2.517 8.930 1.00 0.49 H new ATOM 0 HG3 GLU A 65 -1.767 1.572 10.004 1.00 0.49 H new ATOM 991 N PHE A 66 0.257 0.074 6.126 1.00 0.25 N ATOM 992 CA PHE A 66 1.155 -0.427 5.098 1.00 0.23 C ATOM 993 C PHE A 66 0.440 -0.588 3.757 1.00 0.23 C ATOM 994 O PHE A 66 0.891 -0.080 2.734 1.00 0.23 O ATOM 995 CB PHE A 66 1.762 -1.736 5.609 1.00 0.26 C ATOM 996 CG PHE A 66 2.456 -2.558 4.554 1.00 0.27 C ATOM 997 CD1 PHE A 66 3.751 -2.218 4.145 1.00 0.26 C ATOM 998 CD2 PHE A 66 1.807 -3.667 3.980 1.00 0.31 C ATOM 999 CE1 PHE A 66 4.387 -2.949 3.138 1.00 0.29 C ATOM 1000 CE2 PHE A 66 2.466 -4.434 3.007 1.00 0.34 C ATOM 1001 CZ PHE A 66 3.764 -4.078 2.597 1.00 0.33 C ATOM 0 H PHE A 66 0.331 -0.433 7.008 1.00 0.25 H new ATOM 0 HA PHE A 66 1.955 0.288 4.908 1.00 0.23 H new ATOM 0 HB2 PHE A 66 2.476 -1.506 6.400 1.00 0.26 H new ATOM 0 HB3 PHE A 66 0.971 -2.337 6.058 1.00 0.26 H new ATOM 0 HD1 PHE A 66 4.261 -1.387 4.610 1.00 0.26 H new ATOM 0 HD2 PHE A 66 0.805 -3.927 4.287 1.00 0.31 H new ATOM 0 HE1 PHE A 66 5.358 -2.642 2.778 1.00 0.29 H new ATOM 0 HE2 PHE A 66 1.978 -5.295 2.574 1.00 0.34 H new ATOM 0 HZ PHE A 66 4.280 -4.678 1.863 1.00 0.33 H new ATOM 1011 N PHE A 67 -0.693 -1.285 3.744 1.00 0.25 N ATOM 1012 CA PHE A 67 -1.464 -1.462 2.527 1.00 0.25 C ATOM 1013 C PHE A 67 -2.020 -0.118 2.027 1.00 0.25 C ATOM 1014 O PHE A 67 -1.985 0.173 0.832 1.00 0.26 O ATOM 1015 CB PHE A 67 -2.564 -2.483 2.819 1.00 0.27 C ATOM 1016 CG PHE A 67 -3.473 -2.764 1.646 1.00 0.28 C ATOM 1017 CD1 PHE A 67 -4.614 -1.967 1.455 1.00 0.30 C ATOM 1018 CD2 PHE A 67 -3.200 -3.832 0.771 1.00 0.33 C ATOM 1019 CE1 PHE A 67 -5.472 -2.230 0.371 1.00 0.34 C ATOM 1020 CE2 PHE A 67 -4.073 -4.108 -0.296 1.00 0.38 C ATOM 1021 CZ PHE A 67 -5.206 -3.301 -0.499 1.00 0.37 C ATOM 0 H PHE A 67 -1.094 -1.735 4.567 1.00 0.25 H new ATOM 0 HA PHE A 67 -0.834 -1.838 1.720 1.00 0.25 H new ATOM 0 HB2 PHE A 67 -2.102 -3.417 3.139 1.00 0.27 H new ATOM 0 HB3 PHE A 67 -3.166 -2.123 3.653 1.00 0.27 H new ATOM 0 HD1 PHE A 67 -4.831 -1.157 2.136 1.00 0.30 H new ATOM 0 HD2 PHE A 67 -2.320 -4.440 0.919 1.00 0.33 H new ATOM 0 HE1 PHE A 67 -6.338 -1.606 0.207 1.00 0.34 H new ATOM 0 HE2 PHE A 67 -3.874 -4.938 -0.958 1.00 0.38 H new ATOM 0 HZ PHE A 67 -5.872 -3.504 -1.324 1.00 0.37 H new ATOM 1031 N ALA A 68 -2.556 0.714 2.922 1.00 0.25 N ATOM 1032 CA ALA A 68 -3.186 1.978 2.562 1.00 0.27 C ATOM 1033 C ALA A 68 -2.212 2.975 1.905 1.00 0.28 C ATOM 1034 O ALA A 68 -2.472 3.495 0.821 1.00 0.27 O ATOM 1035 CB ALA A 68 -3.834 2.535 3.829 1.00 0.28 C ATOM 0 H ALA A 68 -2.563 0.525 3.924 1.00 0.25 H new ATOM 0 HA ALA A 68 -3.942 1.808 1.795 1.00 0.27 H new ATOM 0 HB1 ALA A 68 -4.319 3.485 3.602 1.00 0.28 H new ATOM 0 HB2 ALA A 68 -4.576 1.828 4.199 1.00 0.28 H new ATOM 0 HB3 ALA A 68 -3.070 2.690 4.590 1.00 0.28 H new ATOM 1041 N GLU A 69 -1.083 3.277 2.545 1.00 0.35 N ATOM 1042 CA GLU A 69 -0.010 4.060 1.942 1.00 0.37 C ATOM 1043 C GLU A 69 0.489 3.397 0.663 1.00 0.36 C ATOM 1044 O GLU A 69 0.673 4.094 -0.334 1.00 0.37 O ATOM 1045 CB GLU A 69 1.107 4.360 2.958 1.00 0.58 C ATOM 1046 CG GLU A 69 1.867 3.135 3.489 1.00 1.09 C ATOM 1047 CD GLU A 69 3.154 2.796 2.739 1.00 2.48 C ATOM 1048 OE1 GLU A 69 3.343 3.321 1.620 1.00 2.97 O ATOM 1049 OE2 GLU A 69 3.953 2.036 3.327 1.00 3.83 O ATOM 0 H GLU A 69 -0.888 2.983 3.502 1.00 0.35 H new ATOM 0 HA GLU A 69 -0.407 5.032 1.649 1.00 0.37 H new ATOM 0 HB2 GLU A 69 1.824 5.037 2.493 1.00 0.58 H new ATOM 0 HB3 GLU A 69 0.671 4.890 3.805 1.00 0.58 H new ATOM 0 HG2 GLU A 69 2.110 3.304 4.538 1.00 1.09 H new ATOM 0 HG3 GLU A 69 1.204 2.271 3.451 1.00 1.09 H new ATOM 1056 N ALA A 70 0.614 2.067 0.638 1.00 0.38 N ATOM 1057 CA ALA A 70 1.021 1.387 -0.578 1.00 0.40 C ATOM 1058 C ALA A 70 0.074 1.718 -1.733 1.00 0.34 C ATOM 1059 O ALA A 70 0.558 1.936 -2.835 1.00 0.35 O ATOM 1060 CB ALA A 70 1.166 -0.119 -0.356 1.00 0.46 C ATOM 0 H ALA A 70 0.441 1.455 1.435 1.00 0.38 H new ATOM 0 HA ALA A 70 2.008 1.755 -0.858 1.00 0.40 H new ATOM 0 HB1 ALA A 70 1.472 -0.596 -1.287 1.00 0.46 H new ATOM 0 HB2 ALA A 70 1.919 -0.303 0.410 1.00 0.46 H new ATOM 0 HB3 ALA A 70 0.211 -0.533 -0.033 1.00 0.46 H new ATOM 1066 N PHE A 71 -1.246 1.812 -1.517 1.00 0.33 N ATOM 1067 CA PHE A 71 -2.184 2.283 -2.539 1.00 0.33 C ATOM 1068 C PHE A 71 -1.813 3.679 -3.020 1.00 0.31 C ATOM 1069 O PHE A 71 -1.754 3.902 -4.232 1.00 0.33 O ATOM 1070 CB PHE A 71 -3.628 2.260 -2.023 1.00 0.38 C ATOM 1071 CG PHE A 71 -4.656 2.790 -3.007 1.00 1.04 C ATOM 1072 CD1 PHE A 71 -4.961 4.166 -3.035 1.00 3.13 C ATOM 1073 CD2 PHE A 71 -5.318 1.916 -3.889 1.00 1.36 C ATOM 1074 CE1 PHE A 71 -5.909 4.667 -3.945 1.00 3.85 C ATOM 1075 CE2 PHE A 71 -6.273 2.416 -4.794 1.00 1.66 C ATOM 1076 CZ PHE A 71 -6.564 3.791 -4.825 1.00 2.64 C ATOM 0 H PHE A 71 -1.689 1.564 -0.632 1.00 0.33 H new ATOM 0 HA PHE A 71 -2.116 1.599 -3.385 1.00 0.33 H new ATOM 0 HB2 PHE A 71 -3.890 1.235 -1.760 1.00 0.38 H new ATOM 0 HB3 PHE A 71 -3.683 2.849 -1.107 1.00 0.38 H new ATOM 0 HD1 PHE A 71 -4.463 4.840 -2.353 1.00 3.13 H new ATOM 0 HD2 PHE A 71 -5.093 0.860 -3.871 1.00 1.36 H new ATOM 0 HE1 PHE A 71 -6.133 5.723 -3.967 1.00 3.85 H new ATOM 0 HE2 PHE A 71 -6.783 1.742 -5.466 1.00 1.66 H new ATOM 0 HZ PHE A 71 -7.291 4.173 -5.526 1.00 2.64 H new ATOM 1086 N ARG A 72 -1.583 4.632 -2.105 1.00 0.30 N ATOM 1087 CA ARG A 72 -1.186 5.982 -2.506 1.00 0.30 C ATOM 1088 C ARG A 72 -0.028 5.892 -3.501 1.00 0.30 C ATOM 1089 O ARG A 72 -0.129 6.371 -4.629 1.00 0.38 O ATOM 1090 CB ARG A 72 -0.843 6.867 -1.290 1.00 0.39 C ATOM 1091 CG ARG A 72 -0.257 8.202 -1.777 1.00 0.57 C ATOM 1092 CD ARG A 72 -0.203 9.305 -0.705 1.00 1.04 C ATOM 1093 NE ARG A 72 0.961 9.207 0.188 1.00 0.83 N ATOM 1094 CZ ARG A 72 2.226 9.486 -0.165 1.00 1.35 C ATOM 1095 NH1 ARG A 72 2.516 9.801 -1.425 1.00 3.27 N ATOM 1096 NH2 ARG A 72 3.203 9.424 0.739 1.00 1.53 N ATOM 0 H ARG A 72 -1.664 4.493 -1.098 1.00 0.30 H new ATOM 0 HA ARG A 72 -2.030 6.468 -2.996 1.00 0.30 H new ATOM 0 HB2 ARG A 72 -1.737 7.046 -0.693 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.127 6.357 -0.646 1.00 0.39 H new ATOM 0 HG2 ARG A 72 0.752 8.027 -2.151 1.00 0.57 H new ATOM 0 HG3 ARG A 72 -0.851 8.559 -2.618 1.00 0.57 H new ATOM 0 HD2 ARG A 72 -0.191 10.277 -1.198 1.00 1.04 H new ATOM 0 HD3 ARG A 72 -1.113 9.262 -0.107 1.00 1.04 H new ATOM 0 HE ARG A 72 0.795 8.904 1.148 1.00 0.83 H new ATOM 0 HH11 ARG A 72 1.776 9.831 -2.126 1.00 3.27 H new ATOM 0 HH12 ARG A 72 3.478 10.012 -1.689 1.00 3.27 H new ATOM 0 HH21 ARG A 72 2.991 9.164 1.702 1.00 1.53 H new ATOM 0 HH22 ARG A 72 4.163 9.637 0.468 1.00 1.53 H new ATOM 1110 N LEU A 73 1.054 5.254 -3.072 1.00 0.26 N ATOM 1111 CA LEU A 73 2.295 5.155 -3.817 1.00 0.28 C ATOM 1112 C LEU A 73 2.091 4.374 -5.107 1.00 0.34 C ATOM 1113 O LEU A 73 2.771 4.639 -6.092 1.00 0.50 O ATOM 1114 CB LEU A 73 3.375 4.517 -2.951 1.00 0.29 C ATOM 1115 CG LEU A 73 3.841 5.296 -1.696 1.00 0.28 C ATOM 1116 CD1 LEU A 73 5.289 5.790 -1.826 1.00 0.40 C ATOM 1117 CD2 LEU A 73 3.015 6.519 -1.306 1.00 0.27 C ATOM 0 H LEU A 73 1.089 4.779 -2.170 1.00 0.26 H new ATOM 0 HA LEU A 73 2.622 6.159 -4.089 1.00 0.28 H new ATOM 0 HB2 LEU A 73 3.012 3.542 -2.626 1.00 0.29 H new ATOM 0 HB3 LEU A 73 4.248 4.339 -3.579 1.00 0.29 H new ATOM 0 HG LEU A 73 3.718 4.542 -0.918 1.00 0.28 H new ATOM 0 HD11 LEU A 73 5.572 6.330 -0.923 1.00 0.40 H new ATOM 0 HD12 LEU A 73 5.954 4.937 -1.961 1.00 0.40 H new ATOM 0 HD13 LEU A 73 5.371 6.454 -2.687 1.00 0.40 H new ATOM 0 HD21 LEU A 73 3.442 6.977 -0.413 1.00 0.27 H new ATOM 0 HD22 LEU A 73 3.024 7.240 -2.123 1.00 0.27 H new ATOM 0 HD23 LEU A 73 1.988 6.215 -1.102 1.00 0.27 H new ATOM 1129 N MET A 74 1.148 3.434 -5.130 1.00 0.32 N ATOM 1130 CA MET A 74 0.869 2.619 -6.302 1.00 0.37 C ATOM 1131 C MET A 74 0.440 3.505 -7.467 1.00 0.38 C ATOM 1132 O MET A 74 0.786 3.246 -8.623 1.00 0.43 O ATOM 1133 CB MET A 74 -0.225 1.577 -6.009 1.00 0.50 C ATOM 1134 CG MET A 74 -0.005 0.314 -6.843 1.00 0.82 C ATOM 1135 SD MET A 74 -1.415 -0.257 -7.828 1.00 1.55 S ATOM 1136 CE MET A 74 -1.375 0.975 -9.153 1.00 2.40 C ATOM 0 H MET A 74 0.555 3.218 -4.329 1.00 0.32 H new ATOM 0 HA MET A 74 1.784 2.089 -6.567 1.00 0.37 H new ATOM 0 HB2 MET A 74 -0.219 1.324 -4.949 1.00 0.50 H new ATOM 0 HB3 MET A 74 -1.205 1.999 -6.231 1.00 0.50 H new ATOM 0 HG2 MET A 74 0.833 0.491 -7.517 1.00 0.82 H new ATOM 0 HG3 MET A 74 0.291 -0.492 -6.171 1.00 0.82 H new ATOM 0 HE1 MET A 74 -2.099 0.706 -9.922 1.00 2.40 H new ATOM 0 HE2 MET A 74 -1.625 1.955 -8.746 1.00 2.40 H new ATOM 0 HE3 MET A 74 -0.377 1.007 -9.590 1.00 2.40 H new ATOM 1146 N HIS A 75 -0.392 4.509 -7.176 1.00 0.39 N ATOM 1147 CA HIS A 75 -0.927 5.405 -8.188 1.00 0.48 C ATOM 1148 C HIS A 75 -0.166 6.722 -8.315 1.00 0.50 C ATOM 1149 O HIS A 75 -0.572 7.504 -9.173 1.00 0.77 O ATOM 1150 CB HIS A 75 -2.421 5.664 -7.953 1.00 0.55 C ATOM 1151 CG HIS A 75 -2.663 6.713 -6.902 1.00 0.55 C ATOM 1152 ND1 HIS A 75 -2.387 8.061 -7.053 1.00 0.65 N ATOM 1153 CD2 HIS A 75 -3.017 6.476 -5.605 1.00 0.73 C ATOM 1154 CE1 HIS A 75 -2.521 8.636 -5.846 1.00 0.84 C ATOM 1155 NE2 HIS A 75 -2.946 7.702 -4.969 1.00 0.88 N ATOM 0 H HIS A 75 -0.710 4.718 -6.230 1.00 0.39 H new ATOM 0 HA HIS A 75 -0.794 4.889 -9.139 1.00 0.48 H new ATOM 0 HB2 HIS A 75 -2.884 5.977 -8.889 1.00 0.55 H new ATOM 0 HB3 HIS A 75 -2.905 4.735 -7.653 1.00 0.55 H new ATOM 0 HD1 HIS A 75 -2.129 8.531 -7.921 1.00 0.65 H new ATOM 0 HD2 HIS A 75 -3.295 5.529 -5.167 1.00 0.73 H new ATOM 0 HE1 HIS A 75 -2.322 9.672 -5.616 1.00 0.84 H new ATOM 1164 N SER A 76 0.767 7.057 -7.409 1.00 0.50 N ATOM 1165 CA SER A 76 1.383 8.372 -7.304 1.00 0.49 C ATOM 1166 C SER A 76 1.588 9.000 -8.668 1.00 0.48 C ATOM 1167 O SER A 76 2.167 8.424 -9.583 1.00 0.47 O ATOM 1168 CB SER A 76 2.662 8.313 -6.473 1.00 0.55 C ATOM 1169 OG SER A 76 2.311 8.283 -5.102 1.00 1.08 O ATOM 0 H SER A 76 1.117 6.397 -6.715 1.00 0.50 H new ATOM 0 HA SER A 76 0.697 9.030 -6.771 1.00 0.49 H new ATOM 0 HB2 SER A 76 3.242 7.428 -6.734 1.00 0.55 H new ATOM 0 HB3 SER A 76 3.290 9.179 -6.684 1.00 0.55 H new ATOM 0 HG SER A 76 1.508 7.734 -4.982 1.00 1.08 H new ATOM 1175 N THR A 77 1.014 10.189 -8.790 1.00 0.61 N ATOM 1176 CA THR A 77 1.045 11.012 -9.983 1.00 0.70 C ATOM 1177 C THR A 77 2.478 11.111 -10.481 1.00 0.65 C ATOM 1178 O THR A 77 2.752 10.952 -11.671 1.00 0.68 O ATOM 1179 CB THR A 77 0.467 12.386 -9.631 1.00 0.90 C ATOM 1180 OG1 THR A 77 0.898 12.747 -8.332 1.00 0.95 O ATOM 1181 CG2 THR A 77 -1.060 12.328 -9.621 1.00 1.07 C ATOM 0 H THR A 77 0.493 10.621 -8.027 1.00 0.61 H new ATOM 0 HA THR A 77 0.445 10.577 -10.783 1.00 0.70 H new ATOM 0 HB THR A 77 0.805 13.111 -10.371 1.00 0.90 H new ATOM 0 HG1 THR A 77 0.534 13.627 -8.099 1.00 0.95 H new ATOM 0 HG21 THR A 77 -1.460 13.310 -9.370 1.00 1.07 H new ATOM 0 HG22 THR A 77 -1.419 12.031 -10.606 1.00 1.07 H new ATOM 0 HG23 THR A 77 -1.392 11.601 -8.880 1.00 1.07 H new ATOM 1189 N ASP A 78 3.410 11.303 -9.550 1.00 0.61 N ATOM 1190 CA ASP A 78 4.798 11.101 -9.897 1.00 0.55 C ATOM 1191 C ASP A 78 5.068 9.610 -10.102 1.00 0.47 C ATOM 1192 O ASP A 78 5.233 8.834 -9.162 1.00 0.48 O ATOM 1193 CB ASP A 78 5.746 11.693 -8.866 1.00 0.63 C ATOM 1194 CG ASP A 78 7.164 11.297 -9.265 1.00 0.70 C ATOM 1195 OD1 ASP A 78 7.413 11.192 -10.494 1.00 1.78 O ATOM 1196 OD2 ASP A 78 7.947 10.986 -8.344 1.00 1.77 O ATOM 0 H ASP A 78 3.232 11.588 -8.587 1.00 0.61 H new ATOM 0 HA ASP A 78 4.989 11.632 -10.830 1.00 0.55 H new ATOM 0 HB2 ASP A 78 5.646 12.778 -8.832 1.00 0.63 H new ATOM 0 HB3 ASP A 78 5.510 11.320 -7.869 1.00 0.63 H new ATOM 1201 N HIS A 79 5.183 9.227 -11.372 1.00 0.47 N ATOM 1202 CA HIS A 79 5.625 7.904 -11.780 1.00 0.46 C ATOM 1203 C HIS A 79 6.855 7.426 -11.006 1.00 0.43 C ATOM 1204 O HIS A 79 6.958 6.242 -10.699 1.00 0.41 O ATOM 1205 CB HIS A 79 5.886 7.881 -13.287 1.00 0.57 C ATOM 1206 CG HIS A 79 7.141 8.612 -13.704 1.00 1.86 C ATOM 1207 ND1 HIS A 79 7.405 9.962 -13.536 1.00 3.14 N ATOM 1208 CD2 HIS A 79 8.244 8.026 -14.262 1.00 3.11 C ATOM 1209 CE1 HIS A 79 8.637 10.193 -14.027 1.00 4.33 C ATOM 1210 NE2 HIS A 79 9.168 9.033 -14.467 1.00 4.34 N ATOM 0 H HIS A 79 4.967 9.842 -12.157 1.00 0.47 H new ATOM 0 HA HIS A 79 4.822 7.206 -11.542 1.00 0.46 H new ATOM 0 HB2 HIS A 79 5.954 6.845 -13.618 1.00 0.57 H new ATOM 0 HB3 HIS A 79 5.032 8.324 -13.800 1.00 0.57 H new ATOM 0 HD2 HIS A 79 8.369 6.979 -14.497 1.00 3.11 H new ATOM 0 HE1 HIS A 79 9.124 11.156 -14.063 1.00 4.33 H new ATOM 0 HE2 HIS A 79 10.093 8.919 -14.880 1.00 4.34 H new ATOM 1219 N ALA A 80 7.812 8.306 -10.718 1.00 0.47 N ATOM 1220 CA ALA A 80 9.017 7.886 -10.027 1.00 0.54 C ATOM 1221 C ALA A 80 8.673 7.374 -8.636 1.00 0.49 C ATOM 1222 O ALA A 80 9.177 6.329 -8.242 1.00 0.47 O ATOM 1223 CB ALA A 80 10.022 9.021 -9.929 1.00 0.71 C ATOM 0 H ALA A 80 7.773 9.298 -10.950 1.00 0.47 H new ATOM 0 HA ALA A 80 9.471 7.081 -10.605 1.00 0.54 H new ATOM 0 HB1 ALA A 80 10.913 8.674 -9.406 1.00 0.71 H new ATOM 0 HB2 ALA A 80 10.295 9.353 -10.931 1.00 0.71 H new ATOM 0 HB3 ALA A 80 9.580 9.852 -9.380 1.00 0.71 H new ATOM 1229 N GLU A 81 7.812 8.080 -7.899 1.00 0.51 N ATOM 1230 CA GLU A 81 7.317 7.655 -6.594 1.00 0.50 C ATOM 1231 C GLU A 81 6.860 6.204 -6.647 1.00 0.43 C ATOM 1232 O GLU A 81 7.167 5.397 -5.769 1.00 0.44 O ATOM 1233 CB GLU A 81 6.168 8.557 -6.119 1.00 0.54 C ATOM 1234 CG GLU A 81 6.375 9.131 -4.715 1.00 0.65 C ATOM 1235 CD GLU A 81 5.038 9.640 -4.174 1.00 1.65 C ATOM 1236 OE1 GLU A 81 4.385 10.463 -4.846 1.00 2.76 O ATOM 1237 OE2 GLU A 81 4.563 9.104 -3.149 1.00 2.58 O ATOM 0 H GLU A 81 7.435 8.978 -8.201 1.00 0.51 H new ATOM 0 HA GLU A 81 8.135 7.741 -5.879 1.00 0.50 H new ATOM 0 HB2 GLU A 81 6.049 9.380 -6.824 1.00 0.54 H new ATOM 0 HB3 GLU A 81 5.240 7.986 -6.135 1.00 0.54 H new ATOM 0 HG2 GLU A 81 6.780 8.366 -4.053 1.00 0.65 H new ATOM 0 HG3 GLU A 81 7.101 9.943 -4.745 1.00 0.65 H new ATOM 1244 N ARG A 82 6.151 5.861 -7.719 1.00 0.36 N ATOM 1245 CA ARG A 82 5.649 4.506 -7.874 1.00 0.31 C ATOM 1246 C ARG A 82 6.827 3.556 -7.958 1.00 0.30 C ATOM 1247 O ARG A 82 6.873 2.572 -7.232 1.00 0.29 O ATOM 1248 CB ARG A 82 4.801 4.382 -9.133 1.00 0.29 C ATOM 1249 CG ARG A 82 3.591 5.307 -9.057 1.00 0.35 C ATOM 1250 CD ARG A 82 3.084 5.570 -10.466 1.00 0.36 C ATOM 1251 NE ARG A 82 1.825 4.861 -10.724 1.00 0.52 N ATOM 1252 CZ ARG A 82 0.852 5.251 -11.550 1.00 1.44 C ATOM 1253 NH1 ARG A 82 0.898 6.450 -12.131 1.00 2.70 N ATOM 1254 NH2 ARG A 82 -0.169 4.426 -11.786 1.00 1.49 N ATOM 0 H ARG A 82 5.915 6.496 -8.482 1.00 0.36 H new ATOM 0 HA ARG A 82 5.023 4.258 -7.017 1.00 0.31 H new ATOM 0 HB2 ARG A 82 5.401 4.630 -10.008 1.00 0.29 H new ATOM 0 HB3 ARG A 82 4.470 3.351 -9.255 1.00 0.29 H new ATOM 0 HG2 ARG A 82 2.806 4.852 -8.453 1.00 0.35 H new ATOM 0 HG3 ARG A 82 3.863 6.245 -8.573 1.00 0.35 H new ATOM 0 HD2 ARG A 82 2.936 6.641 -10.607 1.00 0.36 H new ATOM 0 HD3 ARG A 82 3.836 5.254 -11.189 1.00 0.36 H new ATOM 0 HE ARG A 82 1.679 3.985 -10.223 1.00 0.52 H new ATOM 0 HH11 ARG A 82 1.681 7.077 -11.945 1.00 2.70 H new ATOM 0 HH12 ARG A 82 0.150 6.740 -12.761 1.00 2.70 H new ATOM 0 HH21 ARG A 82 -0.199 3.510 -11.337 1.00 1.49 H new ATOM 0 HH22 ARG A 82 -0.920 4.711 -12.415 1.00 1.49 H new ATOM 1268 N LEU A 83 7.790 3.842 -8.836 1.00 0.32 N ATOM 1269 CA LEU A 83 9.001 3.045 -8.957 1.00 0.35 C ATOM 1270 C LEU A 83 9.866 3.065 -7.701 1.00 0.37 C ATOM 1271 O LEU A 83 10.685 2.165 -7.547 1.00 0.39 O ATOM 1272 CB LEU A 83 9.831 3.435 -10.186 1.00 0.42 C ATOM 1273 CG LEU A 83 9.314 2.863 -11.515 1.00 0.45 C ATOM 1274 CD1 LEU A 83 8.795 1.428 -11.404 1.00 0.44 C ATOM 1275 CD2 LEU A 83 8.212 3.725 -12.133 1.00 0.45 C ATOM 0 H LEU A 83 7.748 4.632 -9.480 1.00 0.32 H new ATOM 0 HA LEU A 83 8.654 2.020 -9.089 1.00 0.35 H new ATOM 0 HB2 LEU A 83 9.858 4.522 -10.260 1.00 0.42 H new ATOM 0 HB3 LEU A 83 10.857 3.100 -10.036 1.00 0.42 H new ATOM 0 HG LEU A 83 10.191 2.865 -12.162 1.00 0.45 H new ATOM 0 HD11 LEU A 83 8.447 1.091 -12.380 1.00 0.44 H new ATOM 0 HD12 LEU A 83 9.598 0.776 -11.060 1.00 0.44 H new ATOM 0 HD13 LEU A 83 7.970 1.393 -10.692 1.00 0.44 H new ATOM 0 HD21 LEU A 83 7.882 3.277 -13.070 1.00 0.45 H new ATOM 0 HD22 LEU A 83 7.370 3.788 -11.444 1.00 0.45 H new ATOM 0 HD23 LEU A 83 8.598 4.726 -12.326 1.00 0.45 H new ATOM 1287 N LYS A 84 9.715 4.020 -6.781 1.00 0.37 N ATOM 1288 CA LYS A 84 10.385 3.878 -5.494 1.00 0.39 C ATOM 1289 C LYS A 84 9.772 2.687 -4.774 1.00 0.36 C ATOM 1290 O LYS A 84 10.504 1.832 -4.285 1.00 0.40 O ATOM 1291 CB LYS A 84 10.324 5.154 -4.641 1.00 0.44 C ATOM 1292 CG LYS A 84 11.515 6.078 -4.920 1.00 0.56 C ATOM 1293 CD LYS A 84 11.441 6.764 -6.287 1.00 1.25 C ATOM 1294 CE LYS A 84 12.696 7.592 -6.577 1.00 1.57 C ATOM 1295 NZ LYS A 84 12.847 8.740 -5.655 1.00 1.80 N ATOM 0 H LYS A 84 9.158 4.866 -6.897 1.00 0.37 H new ATOM 0 HA LYS A 84 11.448 3.707 -5.666 1.00 0.39 H new ATOM 0 HB2 LYS A 84 9.395 5.685 -4.847 1.00 0.44 H new ATOM 0 HB3 LYS A 84 10.311 4.886 -3.585 1.00 0.44 H new ATOM 0 HG2 LYS A 84 11.566 6.839 -4.141 1.00 0.56 H new ATOM 0 HG3 LYS A 84 12.437 5.499 -4.861 1.00 0.56 H new ATOM 0 HD2 LYS A 84 11.315 6.011 -7.065 1.00 1.25 H new ATOM 0 HD3 LYS A 84 10.563 7.410 -6.323 1.00 1.25 H new ATOM 0 HE2 LYS A 84 13.575 6.952 -6.501 1.00 1.57 H new ATOM 0 HE3 LYS A 84 12.656 7.958 -7.603 1.00 1.57 H new ATOM 0 HZ1 LYS A 84 13.673 9.305 -5.937 1.00 1.80 H new ATOM 0 HZ2 LYS A 84 11.993 9.332 -5.695 1.00 1.80 H new ATOM 0 HZ3 LYS A 84 12.981 8.391 -4.685 1.00 1.80 H new ATOM 1309 N VAL A 85 8.443 2.602 -4.732 1.00 0.31 N ATOM 1310 CA VAL A 85 7.799 1.437 -4.151 1.00 0.27 C ATOM 1311 C VAL A 85 8.194 0.185 -4.913 1.00 0.24 C ATOM 1312 O VAL A 85 8.777 -0.699 -4.312 1.00 0.36 O ATOM 1313 CB VAL A 85 6.287 1.651 -4.025 1.00 0.30 C ATOM 1314 CG1 VAL A 85 5.532 0.410 -3.533 1.00 0.33 C ATOM 1315 CG2 VAL A 85 6.136 2.771 -3.002 1.00 0.45 C ATOM 0 H VAL A 85 7.806 3.315 -5.088 1.00 0.31 H new ATOM 0 HA VAL A 85 8.152 1.291 -3.130 1.00 0.27 H new ATOM 0 HB VAL A 85 5.862 1.881 -5.002 1.00 0.30 H new ATOM 0 HG11 VAL A 85 4.467 0.634 -3.468 1.00 0.33 H new ATOM 0 HG12 VAL A 85 5.688 -0.412 -4.232 1.00 0.33 H new ATOM 0 HG13 VAL A 85 5.904 0.124 -2.549 1.00 0.33 H new ATOM 0 HG21 VAL A 85 5.078 2.987 -2.853 1.00 0.45 H new ATOM 0 HG22 VAL A 85 6.580 2.462 -2.056 1.00 0.45 H new ATOM 0 HG23 VAL A 85 6.642 3.666 -3.365 1.00 0.45 H new ATOM 1325 N GLN A 86 7.933 0.086 -6.213 1.00 0.25 N ATOM 1326 CA GLN A 86 8.208 -1.124 -6.973 1.00 0.31 C ATOM 1327 C GLN A 86 9.652 -1.593 -6.798 1.00 0.36 C ATOM 1328 O GLN A 86 9.880 -2.766 -6.530 1.00 0.45 O ATOM 1329 CB GLN A 86 7.869 -0.893 -8.459 1.00 0.41 C ATOM 1330 CG GLN A 86 6.693 -1.747 -8.947 1.00 0.61 C ATOM 1331 CD GLN A 86 7.139 -2.990 -9.710 1.00 1.22 C ATOM 1332 OE1 GLN A 86 7.684 -2.880 -10.801 1.00 1.53 O ATOM 1333 NE2 GLN A 86 6.915 -4.188 -9.183 1.00 2.32 N ATOM 0 H GLN A 86 7.526 0.841 -6.766 1.00 0.25 H new ATOM 0 HA GLN A 86 7.574 -1.922 -6.586 1.00 0.31 H new ATOM 0 HB2 GLN A 86 7.634 0.160 -8.612 1.00 0.41 H new ATOM 0 HB3 GLN A 86 8.748 -1.115 -9.065 1.00 0.41 H new ATOM 0 HG2 GLN A 86 6.090 -2.049 -8.091 1.00 0.61 H new ATOM 0 HG3 GLN A 86 6.053 -1.142 -9.590 1.00 0.61 H new ATOM 0 HE21 GLN A 86 6.460 -4.268 -8.273 1.00 2.32 H new ATOM 0 HE22 GLN A 86 7.198 -5.028 -9.688 1.00 2.32 H new ATOM 1342 N LYS A 87 10.646 -0.717 -6.939 1.00 0.35 N ATOM 1343 CA LYS A 87 12.026 -1.168 -6.817 1.00 0.50 C ATOM 1344 C LYS A 87 12.313 -1.653 -5.391 1.00 0.50 C ATOM 1345 O LYS A 87 13.002 -2.652 -5.210 1.00 0.56 O ATOM 1346 CB LYS A 87 13.006 -0.092 -7.311 1.00 0.73 C ATOM 1347 CG LYS A 87 13.411 0.899 -6.215 1.00 1.13 C ATOM 1348 CD LYS A 87 14.390 1.946 -6.736 1.00 0.96 C ATOM 1349 CE LYS A 87 15.048 2.607 -5.521 1.00 2.66 C ATOM 1350 NZ LYS A 87 16.392 3.131 -5.844 1.00 2.47 N ATOM 0 H LYS A 87 10.526 0.277 -7.132 1.00 0.35 H new ATOM 0 HA LYS A 87 12.178 -2.029 -7.468 1.00 0.50 H new ATOM 0 HB2 LYS A 87 13.900 -0.576 -7.704 1.00 0.73 H new ATOM 0 HB3 LYS A 87 12.551 0.455 -8.137 1.00 0.73 H new ATOM 0 HG2 LYS A 87 12.522 1.394 -5.825 1.00 1.13 H new ATOM 0 HG3 LYS A 87 13.864 0.358 -5.384 1.00 1.13 H new ATOM 0 HD2 LYS A 87 15.142 1.483 -7.375 1.00 0.96 H new ATOM 0 HD3 LYS A 87 13.871 2.688 -7.342 1.00 0.96 H new ATOM 0 HE2 LYS A 87 14.417 3.420 -5.163 1.00 2.66 H new ATOM 0 HE3 LYS A 87 15.125 1.883 -4.710 1.00 2.66 H new ATOM 0 HZ1 LYS A 87 16.806 3.571 -4.997 1.00 2.47 H new ATOM 0 HZ2 LYS A 87 17.002 2.351 -6.162 1.00 2.47 H new ATOM 0 HZ3 LYS A 87 16.315 3.841 -6.600 1.00 2.47 H new ATOM 1364 N ASN A 88 11.807 -0.943 -4.379 1.00 0.46 N ATOM 1365 CA ASN A 88 12.027 -1.297 -2.978 1.00 0.49 C ATOM 1366 C ASN A 88 11.177 -2.509 -2.577 1.00 0.59 C ATOM 1367 O ASN A 88 11.439 -3.138 -1.557 1.00 0.91 O ATOM 1368 CB ASN A 88 11.659 -0.119 -2.060 1.00 0.51 C ATOM 1369 CG ASN A 88 12.549 1.115 -2.203 1.00 0.49 C ATOM 1370 OD1 ASN A 88 13.447 1.190 -3.040 1.00 0.86 O ATOM 1371 ND2 ASN A 88 12.313 2.123 -1.371 1.00 0.90 N ATOM 0 H ASN A 88 11.235 -0.109 -4.509 1.00 0.46 H new ATOM 0 HA ASN A 88 13.083 -1.541 -2.866 1.00 0.49 H new ATOM 0 HB2 ASN A 88 10.628 0.170 -2.261 1.00 0.51 H new ATOM 0 HB3 ASN A 88 11.698 -0.459 -1.025 1.00 0.51 H new ATOM 0 HD21 ASN A 88 12.879 2.970 -1.422 1.00 0.90 H new ATOM 0 HD22 ASN A 88 11.566 2.050 -0.681 1.00 0.90 H new ATOM 1378 N ALA A 89 10.112 -2.788 -3.328 1.00 0.44 N ATOM 1379 CA ALA A 89 9.009 -3.651 -2.953 1.00 0.41 C ATOM 1380 C ALA A 89 8.317 -4.151 -4.220 1.00 0.50 C ATOM 1381 O ALA A 89 7.150 -3.831 -4.474 1.00 0.47 O ATOM 1382 CB ALA A 89 8.006 -2.851 -2.120 1.00 0.31 C ATOM 0 H ALA A 89 9.996 -2.394 -4.262 1.00 0.44 H new ATOM 0 HA ALA A 89 9.380 -4.496 -2.373 1.00 0.41 H new ATOM 0 HB1 ALA A 89 7.174 -3.495 -1.835 1.00 0.31 H new ATOM 0 HB2 ALA A 89 8.497 -2.474 -1.223 1.00 0.31 H new ATOM 0 HB3 ALA A 89 7.631 -2.013 -2.708 1.00 0.31 H new ATOM 1388 N PRO A 90 9.003 -4.979 -5.015 1.00 0.71 N ATOM 1389 CA PRO A 90 8.499 -5.406 -6.311 1.00 0.93 C ATOM 1390 C PRO A 90 7.172 -6.153 -6.162 1.00 1.29 C ATOM 1391 O PRO A 90 6.318 -6.104 -7.047 1.00 2.56 O ATOM 1392 CB PRO A 90 9.632 -6.233 -6.932 1.00 1.10 C ATOM 1393 CG PRO A 90 10.508 -6.647 -5.745 1.00 1.09 C ATOM 1394 CD PRO A 90 10.340 -5.487 -4.768 1.00 0.86 C ATOM 0 HA PRO A 90 8.252 -4.575 -6.972 1.00 0.93 H new ATOM 0 HB2 PRO A 90 9.243 -7.104 -7.460 1.00 1.10 H new ATOM 0 HB3 PRO A 90 10.198 -5.648 -7.657 1.00 1.10 H new ATOM 0 HG2 PRO A 90 10.178 -7.591 -5.311 1.00 1.09 H new ATOM 0 HG3 PRO A 90 11.549 -6.778 -6.039 1.00 1.09 H new ATOM 0 HD2 PRO A 90 10.451 -5.821 -3.736 1.00 0.86 H new ATOM 0 HD3 PRO A 90 11.092 -4.717 -4.937 1.00 0.86 H new ATOM 1402 N LYS A 91 6.994 -6.803 -5.012 1.00 0.50 N ATOM 1403 CA LYS A 91 5.877 -7.668 -4.680 1.00 0.55 C ATOM 1404 C LYS A 91 4.721 -6.891 -4.044 1.00 0.46 C ATOM 1405 O LYS A 91 3.578 -7.109 -4.432 1.00 0.51 O ATOM 1406 CB LYS A 91 6.381 -8.852 -3.834 1.00 0.67 C ATOM 1407 CG LYS A 91 7.488 -8.493 -2.825 1.00 1.03 C ATOM 1408 CD LYS A 91 7.932 -9.701 -1.993 1.00 1.19 C ATOM 1409 CE LYS A 91 9.426 -9.580 -1.671 1.00 1.99 C ATOM 1410 NZ LYS A 91 9.732 -9.995 -0.288 1.00 2.25 N ATOM 0 H LYS A 91 7.667 -6.732 -4.249 1.00 0.50 H new ATOM 0 HA LYS A 91 5.452 -8.084 -5.594 1.00 0.55 H new ATOM 0 HB2 LYS A 91 5.538 -9.279 -3.292 1.00 0.67 H new ATOM 0 HB3 LYS A 91 6.755 -9.627 -4.503 1.00 0.67 H new ATOM 0 HG2 LYS A 91 8.347 -8.088 -3.360 1.00 1.03 H new ATOM 0 HG3 LYS A 91 7.129 -7.708 -2.159 1.00 1.03 H new ATOM 0 HD2 LYS A 91 7.354 -9.753 -1.071 1.00 1.19 H new ATOM 0 HD3 LYS A 91 7.741 -10.623 -2.541 1.00 1.19 H new ATOM 0 HE2 LYS A 91 9.997 -10.193 -2.368 1.00 1.99 H new ATOM 0 HE3 LYS A 91 9.746 -8.548 -1.818 1.00 1.99 H new ATOM 0 HZ1 LYS A 91 10.077 -9.176 0.252 1.00 2.25 H new ATOM 0 HZ2 LYS A 91 8.871 -10.368 0.161 1.00 2.25 H new ATOM 0 HZ3 LYS A 91 10.463 -10.734 -0.301 1.00 2.25 H new ATOM 1424 N THR A 92 4.966 -5.970 -3.106 1.00 0.37 N ATOM 1425 CA THR A 92 3.890 -5.188 -2.493 1.00 0.30 C ATOM 1426 C THR A 92 3.092 -4.443 -3.549 1.00 0.35 C ATOM 1427 O THR A 92 1.864 -4.440 -3.521 1.00 0.39 O ATOM 1428 CB THR A 92 4.472 -4.176 -1.510 1.00 0.24 C ATOM 1429 OG1 THR A 92 5.471 -4.827 -0.771 1.00 0.27 O ATOM 1430 CG2 THR A 92 3.415 -3.607 -0.560 1.00 0.24 C ATOM 0 H THR A 92 5.898 -5.749 -2.756 1.00 0.37 H new ATOM 0 HA THR A 92 3.231 -5.880 -1.969 1.00 0.30 H new ATOM 0 HB THR A 92 4.874 -3.333 -2.072 1.00 0.24 H new ATOM 0 HG1 THR A 92 5.109 -5.102 0.097 1.00 0.27 H new ATOM 0 HG21 THR A 92 3.882 -2.893 0.118 1.00 0.24 H new ATOM 0 HG22 THR A 92 2.639 -3.105 -1.138 1.00 0.24 H new ATOM 0 HG23 THR A 92 2.970 -4.418 0.017 1.00 0.24 H new ATOM 1438 N PHE A 93 3.783 -3.820 -4.503 1.00 0.38 N ATOM 1439 CA PHE A 93 3.087 -3.160 -5.595 1.00 0.44 C ATOM 1440 C PHE A 93 2.162 -4.127 -6.299 1.00 0.52 C ATOM 1441 O PHE A 93 0.991 -3.829 -6.519 1.00 0.58 O ATOM 1442 CB PHE A 93 4.104 -2.619 -6.589 1.00 0.48 C ATOM 1443 CG PHE A 93 3.584 -1.523 -7.498 1.00 0.63 C ATOM 1444 CD1 PHE A 93 2.822 -1.840 -8.638 1.00 1.75 C ATOM 1445 CD2 PHE A 93 3.904 -0.182 -7.224 1.00 1.58 C ATOM 1446 CE1 PHE A 93 2.389 -0.821 -9.504 1.00 1.84 C ATOM 1447 CE2 PHE A 93 3.478 0.835 -8.093 1.00 1.68 C ATOM 1448 CZ PHE A 93 2.725 0.518 -9.237 1.00 1.01 C ATOM 0 H PHE A 93 4.801 -3.761 -4.539 1.00 0.38 H new ATOM 0 HA PHE A 93 2.493 -2.342 -5.187 1.00 0.44 H new ATOM 0 HB2 PHE A 93 4.963 -2.237 -6.037 1.00 0.48 H new ATOM 0 HB3 PHE A 93 4.463 -3.443 -7.206 1.00 0.48 H new ATOM 0 HD1 PHE A 93 2.569 -2.869 -8.848 1.00 1.75 H new ATOM 0 HD2 PHE A 93 4.478 0.066 -6.344 1.00 1.58 H new ATOM 0 HE1 PHE A 93 1.798 -1.066 -10.374 1.00 1.84 H new ATOM 0 HE2 PHE A 93 3.730 1.864 -7.882 1.00 1.68 H new ATOM 0 HZ PHE A 93 2.405 1.301 -9.909 1.00 1.01 H new ATOM 1458 N GLN A 94 2.703 -5.290 -6.645 1.00 0.56 N ATOM 1459 CA GLN A 94 1.920 -6.291 -7.333 1.00 0.68 C ATOM 1460 C GLN A 94 0.703 -6.704 -6.496 1.00 0.64 C ATOM 1461 O GLN A 94 -0.322 -7.066 -7.057 1.00 0.73 O ATOM 1462 CB GLN A 94 2.775 -7.511 -7.698 1.00 0.77 C ATOM 1463 CG GLN A 94 2.124 -8.235 -8.884 1.00 1.17 C ATOM 1464 CD GLN A 94 2.668 -9.647 -9.065 1.00 1.42 C ATOM 1465 OE1 GLN A 94 3.869 -9.845 -9.212 1.00 1.53 O ATOM 1466 NE2 GLN A 94 1.800 -10.654 -9.060 1.00 2.23 N ATOM 0 H GLN A 94 3.671 -5.554 -6.460 1.00 0.56 H new ATOM 0 HA GLN A 94 1.558 -5.850 -8.262 1.00 0.68 H new ATOM 0 HB2 GLN A 94 3.787 -7.199 -7.956 1.00 0.77 H new ATOM 0 HB3 GLN A 94 2.857 -8.184 -6.844 1.00 0.77 H new ATOM 0 HG2 GLN A 94 1.045 -8.280 -8.733 1.00 1.17 H new ATOM 0 HG3 GLN A 94 2.295 -7.662 -9.795 1.00 1.17 H new ATOM 0 HE21 GLN A 94 0.805 -10.469 -8.936 1.00 2.23 H new ATOM 0 HE22 GLN A 94 2.129 -11.612 -9.180 1.00 2.23 H new ATOM 1475 N PHE A 95 0.798 -6.651 -5.166 1.00 0.56 N ATOM 1476 CA PHE A 95 -0.261 -7.082 -4.259 1.00 0.58 C ATOM 1477 C PHE A 95 -1.501 -6.229 -4.501 1.00 0.63 C ATOM 1478 O PHE A 95 -2.573 -6.742 -4.823 1.00 0.71 O ATOM 1479 CB PHE A 95 0.251 -6.964 -2.813 1.00 0.55 C ATOM 1480 CG PHE A 95 -0.538 -7.684 -1.739 1.00 0.70 C ATOM 1481 CD1 PHE A 95 -1.852 -7.289 -1.426 1.00 0.83 C ATOM 1482 CD2 PHE A 95 0.085 -8.689 -0.979 1.00 0.87 C ATOM 1483 CE1 PHE A 95 -2.541 -7.911 -0.369 1.00 1.05 C ATOM 1484 CE2 PHE A 95 -0.597 -9.304 0.084 1.00 1.10 C ATOM 1485 CZ PHE A 95 -1.914 -8.917 0.387 1.00 1.16 C ATOM 0 H PHE A 95 1.626 -6.302 -4.684 1.00 0.56 H new ATOM 0 HA PHE A 95 -0.534 -8.122 -4.437 1.00 0.58 H new ATOM 0 HB2 PHE A 95 1.275 -7.335 -2.786 1.00 0.55 H new ATOM 0 HB3 PHE A 95 0.288 -5.906 -2.553 1.00 0.55 H new ATOM 0 HD1 PHE A 95 -2.332 -6.508 -1.997 1.00 0.83 H new ATOM 0 HD2 PHE A 95 1.095 -8.990 -1.214 1.00 0.87 H new ATOM 0 HE1 PHE A 95 -3.554 -7.615 -0.138 1.00 1.05 H new ATOM 0 HE2 PHE A 95 -0.111 -10.072 0.667 1.00 1.10 H new ATOM 0 HZ PHE A 95 -2.444 -9.392 1.200 1.00 1.16 H new ATOM 1495 N ILE A 96 -1.356 -4.910 -4.357 1.00 0.60 N ATOM 1496 CA ILE A 96 -2.439 -3.983 -4.643 1.00 0.67 C ATOM 1497 C ILE A 96 -2.868 -4.166 -6.095 1.00 0.71 C ATOM 1498 O ILE A 96 -4.061 -4.183 -6.369 1.00 0.82 O ATOM 1499 CB ILE A 96 -2.032 -2.531 -4.325 1.00 0.69 C ATOM 1500 CG1 ILE A 96 -1.964 -2.285 -2.807 1.00 0.88 C ATOM 1501 CG2 ILE A 96 -3.059 -1.527 -4.848 1.00 0.73 C ATOM 1502 CD1 ILE A 96 -0.610 -2.636 -2.212 1.00 0.77 C ATOM 0 H ILE A 96 -0.494 -4.464 -4.043 1.00 0.60 H new ATOM 0 HA ILE A 96 -3.292 -4.199 -4.000 1.00 0.67 H new ATOM 0 HB ILE A 96 -1.061 -2.394 -4.801 1.00 0.69 H new ATOM 0 HG12 ILE A 96 -2.184 -1.237 -2.603 1.00 0.88 H new ATOM 0 HG13 ILE A 96 -2.736 -2.875 -2.313 1.00 0.88 H new ATOM 0 HG21 ILE A 96 -2.736 -0.515 -4.604 1.00 0.73 H new ATOM 0 HG22 ILE A 96 -3.149 -1.628 -5.930 1.00 0.73 H new ATOM 0 HG23 ILE A 96 -4.026 -1.721 -4.384 1.00 0.73 H new ATOM 0 HD11 ILE A 96 -0.622 -2.442 -1.140 1.00 0.77 H new ATOM 0 HD12 ILE A 96 -0.398 -3.691 -2.387 1.00 0.77 H new ATOM 0 HD13 ILE A 96 0.163 -2.028 -2.682 1.00 0.77 H new ATOM 1514 N ASN A 97 -1.921 -4.313 -7.024 1.00 0.67 N ATOM 1515 CA ASN A 97 -2.233 -4.445 -8.441 1.00 0.74 C ATOM 1516 C ASN A 97 -3.164 -5.633 -8.703 1.00 0.84 C ATOM 1517 O ASN A 97 -3.989 -5.584 -9.611 1.00 0.94 O ATOM 1518 CB ASN A 97 -0.933 -4.576 -9.252 1.00 0.73 C ATOM 1519 CG ASN A 97 -1.079 -4.192 -10.721 1.00 0.83 C ATOM 1520 OD1 ASN A 97 -0.351 -3.334 -11.205 1.00 1.28 O ATOM 1521 ND2 ASN A 97 -1.983 -4.807 -11.471 1.00 1.97 N ATOM 0 H ASN A 97 -0.924 -4.343 -6.813 1.00 0.67 H new ATOM 0 HA ASN A 97 -2.760 -3.546 -8.761 1.00 0.74 H new ATOM 0 HB2 ASN A 97 -0.168 -3.948 -8.797 1.00 0.73 H new ATOM 0 HB3 ASN A 97 -0.579 -5.605 -9.189 1.00 0.73 H new ATOM 0 HD21 ASN A 97 -2.076 -4.567 -12.458 1.00 1.97 H new ATOM 0 HD22 ASN A 97 -2.586 -5.520 -11.061 1.00 1.97 H new ATOM 1528 N ASP A 98 -3.005 -6.725 -7.955 1.00 0.82 N ATOM 1529 CA ASP A 98 -3.831 -7.919 -8.088 1.00 0.87 C ATOM 1530 C ASP A 98 -5.243 -7.621 -7.575 1.00 0.96 C ATOM 1531 O ASP A 98 -6.235 -8.049 -8.162 1.00 1.12 O ATOM 1532 CB ASP A 98 -3.178 -9.094 -7.331 1.00 0.72 C ATOM 1533 CG ASP A 98 -2.965 -10.300 -8.248 1.00 0.90 C ATOM 1534 OD1 ASP A 98 -3.980 -10.801 -8.782 1.00 2.09 O ATOM 1535 OD2 ASP A 98 -1.786 -10.695 -8.419 1.00 1.76 O ATOM 0 H ASP A 98 -2.290 -6.803 -7.232 1.00 0.82 H new ATOM 0 HA ASP A 98 -3.909 -8.207 -9.136 1.00 0.87 H new ATOM 0 HB2 ASP A 98 -2.221 -8.776 -6.918 1.00 0.72 H new ATOM 0 HB3 ASP A 98 -3.808 -9.382 -6.490 1.00 0.72 H new