USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 384 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 1 MET CE :methyl 149:sc= -0.25 (180deg=-1.53!) USER MOD Single : A 1 MET N :NH3+ 176:sc= -0.243 (180deg=-0.247) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -13.1! C(o=-13!,f=-3.3!) USER MOD Single : A 22 THR OG1 : rot -6:sc= 0.0357 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -162:sc= -0.0124 (180deg=-0.326) USER MOD Single : A 43 MET CE :methyl -159:sc= -1.38 (180deg=-3.79!) USER MOD Single : A 44 SER OG : rot -7:sc= 0.438 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.863 8.541 20.106 1.00 0.00 N ATOM 2 CA MET A 1 5.621 8.856 18.669 1.00 0.00 C ATOM 3 C MET A 1 6.245 7.778 17.788 1.00 0.00 C ATOM 4 O MET A 1 6.780 8.080 16.723 1.00 0.00 O ATOM 5 CB MET A 1 6.242 10.209 18.329 1.00 0.00 C ATOM 6 CG MET A 1 5.410 11.336 18.944 1.00 0.00 C ATOM 7 SD MET A 1 6.187 12.926 18.563 1.00 0.00 S ATOM 8 CE MET A 1 5.981 12.857 16.763 1.00 0.00 C ATOM 0 H1 MET A 1 5.495 9.313 20.697 1.00 0.00 H new ATOM 0 H2 MET A 1 5.379 7.654 20.353 1.00 0.00 H new ATOM 0 H3 MET A 1 6.884 8.436 20.271 1.00 0.00 H new ATOM 0 HA MET A 1 4.547 8.891 18.489 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.264 10.254 18.705 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.294 10.333 17.247 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.394 11.311 18.550 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.337 11.203 20.023 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.864 13.867 16.371 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.859 12.393 16.314 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.096 12.269 16.520 1.00 0.00 H new ATOM 20 N GLY A 2 6.178 6.520 18.232 1.00 0.00 N ATOM 21 CA GLY A 2 6.748 5.408 17.463 1.00 0.00 C ATOM 22 C GLY A 2 5.657 4.502 16.912 1.00 0.00 C ATOM 23 O GLY A 2 5.887 3.327 16.627 1.00 0.00 O ATOM 0 H GLY A 2 5.739 6.246 19.111 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.347 5.800 16.642 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.418 4.829 18.098 1.00 0.00 H new ATOM 27 N GLY A 3 4.471 5.068 16.752 1.00 0.00 N ATOM 28 CA GLY A 3 3.321 4.339 16.224 1.00 0.00 C ATOM 29 C GLY A 3 2.675 5.156 15.118 1.00 0.00 C ATOM 30 O GLY A 3 1.512 4.955 14.773 1.00 0.00 O ATOM 0 H GLY A 3 4.275 6.042 16.983 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.636 3.369 15.839 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.600 4.148 17.019 1.00 0.00 H new ATOM 34 N ILE A 4 3.455 6.088 14.576 1.00 0.00 N ATOM 35 CA ILE A 4 2.990 6.968 13.499 1.00 0.00 C ATOM 36 C ILE A 4 3.574 6.490 12.164 1.00 0.00 C ATOM 37 O ILE A 4 2.917 5.779 11.408 1.00 0.00 O ATOM 38 CB ILE A 4 3.427 8.446 13.790 1.00 0.00 C ATOM 39 CG1 ILE A 4 4.109 8.550 15.157 1.00 0.00 C ATOM 40 CG2 ILE A 4 2.224 9.395 13.765 1.00 0.00 C ATOM 41 CD1 ILE A 4 3.120 8.211 16.264 1.00 0.00 C ATOM 0 H ILE A 4 4.419 6.256 14.865 1.00 0.00 H new ATOM 0 HA ILE A 4 1.902 6.934 13.444 1.00 0.00 H new ATOM 0 HB ILE A 4 4.128 8.735 13.007 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.961 7.871 15.199 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.497 9.558 15.302 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.558 10.412 13.970 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.753 9.359 12.783 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.504 9.090 14.524 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.616 8.288 17.231 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.282 8.907 16.229 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.753 7.194 16.125 1.00 0.00 H new ATOM 53 N SER A 5 4.817 6.898 11.917 1.00 0.00 N ATOM 54 CA SER A 5 5.564 6.545 10.709 1.00 0.00 C ATOM 55 C SER A 5 4.971 7.177 9.456 1.00 0.00 C ATOM 56 O SER A 5 5.481 8.176 8.948 1.00 0.00 O ATOM 57 CB SER A 5 5.589 5.039 10.532 1.00 0.00 C ATOM 58 OG SER A 5 6.153 4.438 11.688 1.00 0.00 O ATOM 0 H SER A 5 5.342 7.492 12.559 1.00 0.00 H new ATOM 0 HA SER A 5 6.575 6.931 10.839 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.578 4.664 10.370 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.172 4.775 9.650 1.00 0.00 H new ATOM 0 HG SER A 5 6.168 3.465 11.576 1.00 0.00 H new ATOM 64 N ILE A 6 3.912 6.563 8.948 1.00 0.00 N ATOM 65 CA ILE A 6 3.248 7.021 7.741 1.00 0.00 C ATOM 66 C ILE A 6 2.107 7.957 8.105 1.00 0.00 C ATOM 67 O ILE A 6 1.773 8.870 7.351 1.00 0.00 O ATOM 68 CB ILE A 6 2.733 5.790 6.979 1.00 0.00 C ATOM 69 CG1 ILE A 6 3.892 5.142 6.219 1.00 0.00 C ATOM 70 CG2 ILE A 6 1.644 6.185 5.991 1.00 0.00 C ATOM 71 CD1 ILE A 6 5.016 4.812 7.189 1.00 0.00 C ATOM 0 H ILE A 6 3.490 5.732 9.363 1.00 0.00 H new ATOM 0 HA ILE A 6 3.941 7.573 7.107 1.00 0.00 H new ATOM 0 HB ILE A 6 2.315 5.085 7.698 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.551 4.235 5.719 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.254 5.817 5.443 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.294 5.299 5.462 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.812 6.639 6.529 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.046 6.900 5.273 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.841 4.350 6.646 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.364 5.727 7.668 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.650 4.121 7.949 1.00 0.00 H new ATOM 83 N TRP A 7 1.512 7.722 9.263 1.00 0.00 N ATOM 84 CA TRP A 7 0.413 8.553 9.711 1.00 0.00 C ATOM 85 C TRP A 7 0.888 9.972 9.891 1.00 0.00 C ATOM 86 O TRP A 7 0.195 10.910 9.526 1.00 0.00 O ATOM 87 CB TRP A 7 -0.125 8.056 11.050 1.00 0.00 C ATOM 88 CG TRP A 7 -0.911 6.826 10.848 1.00 0.00 C ATOM 89 CD1 TRP A 7 -0.473 5.577 11.089 1.00 0.00 C ATOM 90 CD2 TRP A 7 -2.269 6.718 10.371 1.00 0.00 C ATOM 91 NE1 TRP A 7 -1.500 4.691 10.796 1.00 0.00 N ATOM 92 CE2 TRP A 7 -2.630 5.357 10.343 1.00 0.00 C ATOM 93 CE3 TRP A 7 -3.214 7.675 9.966 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -3.898 4.955 9.922 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -4.484 7.279 9.541 1.00 0.00 C ATOM 96 CH2 TRP A 7 -4.828 5.925 9.518 1.00 0.00 C ATOM 0 H TRP A 7 1.770 6.970 9.902 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.375 8.507 8.960 1.00 0.00 H new ATOM 0 HB2 TRP A 7 0.701 7.862 11.735 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.747 8.824 11.510 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.510 5.310 11.449 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.433 3.679 10.900 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.957 8.724 9.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.161 3.908 9.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.203 8.022 9.229 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.812 5.624 9.189 1.00 0.00 H new ATOM 107 N GLN A 8 2.075 10.139 10.443 1.00 0.00 N ATOM 108 CA GLN A 8 2.569 11.487 10.628 1.00 0.00 C ATOM 109 C GLN A 8 2.757 12.110 9.266 1.00 0.00 C ATOM 110 O GLN A 8 2.448 13.266 9.054 1.00 0.00 O ATOM 111 CB GLN A 8 3.892 11.495 11.394 1.00 0.00 C ATOM 112 CG GLN A 8 5.004 10.888 10.528 1.00 0.00 C ATOM 113 CD GLN A 8 6.091 10.299 11.400 1.00 0.00 C ATOM 114 OE1 GLN A 8 6.989 11.002 11.865 1.00 0.00 O ATOM 115 NE2 GLN A 8 6.046 9.029 11.639 1.00 0.00 N ATOM 0 H GLN A 8 2.692 9.391 10.759 1.00 0.00 H new ATOM 0 HA GLN A 8 1.849 12.057 11.215 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.154 12.516 11.673 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.790 10.928 12.319 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.589 10.115 9.882 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.426 11.654 9.878 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.295 8.462 11.245 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.762 8.594 12.221 1.00 0.00 H new ATOM 124 N LEU A 9 3.246 11.305 8.346 1.00 0.00 N ATOM 125 CA LEU A 9 3.473 11.747 6.984 1.00 0.00 C ATOM 126 C LEU A 9 2.181 12.018 6.250 1.00 0.00 C ATOM 127 O LEU A 9 2.109 12.915 5.419 1.00 0.00 O ATOM 128 CB LEU A 9 4.266 10.711 6.209 1.00 0.00 C ATOM 129 CG LEU A 9 5.669 10.574 6.783 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.411 9.552 5.941 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.422 11.920 6.743 1.00 0.00 C ATOM 0 H LEU A 9 3.496 10.331 8.518 1.00 0.00 H new ATOM 0 HA LEU A 9 4.037 12.678 7.050 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.755 9.749 6.249 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.323 10.999 5.159 1.00 0.00 H new ATOM 0 HG LEU A 9 5.609 10.259 7.825 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.423 9.429 6.326 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.888 8.597 5.984 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.455 9.895 4.907 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.421 11.791 7.160 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.501 12.262 5.711 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.877 12.659 7.330 1.00 0.00 H new ATOM 143 N LEU A 10 1.190 11.189 6.492 1.00 0.00 N ATOM 144 CA LEU A 10 -0.064 11.320 5.766 1.00 0.00 C ATOM 145 C LEU A 10 -0.741 12.650 6.064 1.00 0.00 C ATOM 146 O LEU A 10 -1.124 13.372 5.148 1.00 0.00 O ATOM 147 CB LEU A 10 -1.011 10.178 6.185 1.00 0.00 C ATOM 148 CG LEU A 10 -0.735 8.901 5.384 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.525 7.745 6.011 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.172 9.083 3.918 1.00 0.00 C ATOM 0 H LEU A 10 1.220 10.429 7.172 1.00 0.00 H new ATOM 0 HA LEU A 10 0.154 11.272 4.699 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.890 9.975 7.249 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.045 10.487 6.035 1.00 0.00 H new ATOM 0 HG LEU A 10 0.333 8.685 5.406 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.337 6.830 5.450 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.210 7.608 7.045 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.590 7.975 5.984 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.970 8.168 3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.239 9.302 3.881 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.617 9.908 3.473 1.00 0.00 H new ATOM 162 N ILE A 11 -0.867 12.991 7.325 1.00 0.00 N ATOM 163 CA ILE A 11 -1.481 14.255 7.673 1.00 0.00 C ATOM 164 C ILE A 11 -0.580 15.387 7.212 1.00 0.00 C ATOM 165 O ILE A 11 -1.046 16.375 6.653 1.00 0.00 O ATOM 166 CB ILE A 11 -1.745 14.350 9.183 1.00 0.00 C ATOM 167 CG1 ILE A 11 -2.875 13.375 9.591 1.00 0.00 C ATOM 168 CG2 ILE A 11 -2.163 15.784 9.533 1.00 0.00 C ATOM 169 CD1 ILE A 11 -2.306 11.972 9.808 1.00 0.00 C ATOM 0 H ILE A 11 -0.560 12.424 8.116 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.446 14.330 7.172 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.835 14.084 9.721 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.357 13.726 10.504 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.641 13.349 8.816 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.352 15.857 10.604 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.365 16.473 9.257 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.070 16.042 8.986 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.110 11.294 10.095 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.846 11.619 8.885 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.557 12.002 10.599 1.00 0.00 H new ATOM 181 N ILE A 12 0.714 15.235 7.467 1.00 0.00 N ATOM 182 CA ILE A 12 1.678 16.244 7.093 1.00 0.00 C ATOM 183 C ILE A 12 1.758 16.385 5.567 1.00 0.00 C ATOM 184 O ILE A 12 1.802 17.492 5.032 1.00 0.00 O ATOM 185 CB ILE A 12 3.056 15.915 7.705 1.00 0.00 C ATOM 186 CG1 ILE A 12 3.126 16.354 9.194 1.00 0.00 C ATOM 187 CG2 ILE A 12 4.154 16.632 6.918 1.00 0.00 C ATOM 188 CD1 ILE A 12 1.811 16.081 9.951 1.00 0.00 C ATOM 0 H ILE A 12 1.113 14.420 7.932 1.00 0.00 H new ATOM 0 HA ILE A 12 1.352 17.205 7.491 1.00 0.00 H new ATOM 0 HB ILE A 12 3.201 14.836 7.652 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.942 15.826 9.687 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.357 17.418 9.246 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.126 16.397 7.353 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.132 16.302 5.879 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.988 17.708 6.960 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.913 16.406 10.986 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.998 16.630 9.477 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.591 15.014 9.926 1.00 0.00 H new ATOM 200 N ALA A 13 1.799 15.259 4.879 1.00 0.00 N ATOM 201 CA ALA A 13 1.881 15.260 3.424 1.00 0.00 C ATOM 202 C ALA A 13 0.624 15.865 2.811 1.00 0.00 C ATOM 203 O ALA A 13 0.690 16.538 1.790 1.00 0.00 O ATOM 204 CB ALA A 13 2.102 13.833 2.907 1.00 0.00 C ATOM 0 H ALA A 13 1.777 14.331 5.301 1.00 0.00 H new ATOM 0 HA ALA A 13 2.730 15.875 3.126 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.162 13.845 1.819 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.031 13.437 3.317 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.270 13.201 3.217 1.00 0.00 H new ATOM 210 N VAL A 14 -0.527 15.616 3.412 1.00 0.00 N ATOM 211 CA VAL A 14 -1.768 16.146 2.858 1.00 0.00 C ATOM 212 C VAL A 14 -1.816 17.663 2.953 1.00 0.00 C ATOM 213 O VAL A 14 -2.159 18.318 1.991 1.00 0.00 O ATOM 214 CB VAL A 14 -2.965 15.532 3.600 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.263 16.254 3.212 1.00 0.00 C ATOM 216 CG2 VAL A 14 -3.081 14.037 3.251 1.00 0.00 C ATOM 0 H VAL A 14 -0.632 15.064 4.263 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.814 15.878 1.802 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.807 15.645 4.673 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.102 15.807 3.746 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.185 17.309 3.476 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.425 16.159 2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.931 13.605 3.779 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.226 13.924 2.177 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.168 13.522 3.550 1.00 0.00 H new ATOM 226 N ILE A 15 -1.448 18.216 4.090 1.00 0.00 N ATOM 227 CA ILE A 15 -1.459 19.666 4.257 1.00 0.00 C ATOM 228 C ILE A 15 -0.426 20.321 3.357 1.00 0.00 C ATOM 229 O ILE A 15 -0.681 21.357 2.750 1.00 0.00 O ATOM 230 CB ILE A 15 -1.240 20.049 5.710 1.00 0.00 C ATOM 231 CG1 ILE A 15 0.046 19.415 6.223 1.00 0.00 C ATOM 232 CG2 ILE A 15 -2.419 19.560 6.546 1.00 0.00 C ATOM 233 CD1 ILE A 15 0.221 19.731 7.711 1.00 0.00 C ATOM 0 H ILE A 15 -1.139 17.694 4.910 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.442 20.032 3.962 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.161 21.133 5.789 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.016 18.336 6.072 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.899 19.792 5.659 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.264 19.834 7.589 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.338 20.020 6.183 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.499 18.476 6.464 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.142 19.275 8.074 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.271 20.811 7.850 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.626 19.332 8.270 1.00 0.00 H new ATOM 245 N VAL A 16 0.745 19.723 3.294 1.00 0.00 N ATOM 246 CA VAL A 16 1.818 20.255 2.484 1.00 0.00 C ATOM 247 C VAL A 16 1.411 20.228 1.039 1.00 0.00 C ATOM 248 O VAL A 16 1.760 21.122 0.279 1.00 0.00 O ATOM 249 CB VAL A 16 3.152 19.498 2.753 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.394 18.476 1.657 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.361 20.465 2.814 1.00 0.00 C ATOM 0 H VAL A 16 0.977 18.866 3.796 1.00 0.00 H new ATOM 0 HA VAL A 16 2.004 21.294 2.757 1.00 0.00 H new ATOM 0 HB VAL A 16 3.058 19.004 3.720 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.329 17.949 1.850 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.572 17.761 1.638 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.456 18.983 0.694 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.272 19.897 3.003 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.453 20.993 1.865 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.210 21.186 3.617 1.00 0.00 H new ATOM 261 N VAL A 17 0.724 19.206 0.628 1.00 0.00 N ATOM 262 CA VAL A 17 0.357 19.140 -0.750 1.00 0.00 C ATOM 263 C VAL A 17 -0.611 20.257 -1.129 1.00 0.00 C ATOM 264 O VAL A 17 -0.458 20.871 -2.179 1.00 0.00 O ATOM 265 CB VAL A 17 -0.256 17.763 -1.053 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.739 17.725 -2.481 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.790 16.655 -0.883 1.00 0.00 C ATOM 0 H VAL A 17 0.414 18.427 1.209 1.00 0.00 H new ATOM 0 HA VAL A 17 1.256 19.276 -1.352 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.081 17.603 -0.360 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.173 16.748 -2.692 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.494 18.497 -2.630 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.100 17.903 -3.154 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.335 15.689 -1.102 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.620 16.830 -1.568 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.160 16.658 0.142 1.00 0.00 H new ATOM 277 N LEU A 18 -1.608 20.528 -0.308 1.00 0.00 N ATOM 278 CA LEU A 18 -2.562 21.572 -0.656 1.00 0.00 C ATOM 279 C LEU A 18 -1.884 22.935 -0.775 1.00 0.00 C ATOM 280 O LEU A 18 -2.115 23.678 -1.731 1.00 0.00 O ATOM 281 CB LEU A 18 -3.643 21.663 0.414 1.00 0.00 C ATOM 282 CG LEU A 18 -4.229 20.288 0.724 1.00 0.00 C ATOM 283 CD1 LEU A 18 -5.436 20.440 1.629 1.00 0.00 C ATOM 284 CD2 LEU A 18 -4.628 19.573 -0.573 1.00 0.00 C ATOM 0 H LEU A 18 -1.779 20.057 0.580 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.997 21.309 -1.620 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.224 22.096 1.322 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.435 22.332 0.078 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.474 19.687 1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.852 19.457 1.849 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.135 20.923 2.559 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.190 21.050 1.131 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.044 18.594 -0.336 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.375 20.166 -1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.749 19.450 -1.206 1.00 0.00 H new ATOM 296 N LEU A 19 -1.062 23.259 0.210 1.00 0.00 N ATOM 297 CA LEU A 19 -0.356 24.536 0.241 1.00 0.00 C ATOM 298 C LEU A 19 0.679 24.664 -0.868 1.00 0.00 C ATOM 299 O LEU A 19 0.870 25.750 -1.411 1.00 0.00 O ATOM 300 CB LEU A 19 0.274 24.778 1.604 1.00 0.00 C ATOM 301 CG LEU A 19 1.279 23.684 1.952 1.00 0.00 C ATOM 302 CD1 LEU A 19 2.666 23.947 1.292 1.00 0.00 C ATOM 303 CD2 LEU A 19 1.426 23.604 3.488 1.00 0.00 C ATOM 0 H LEU A 19 -0.864 22.652 1.006 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.103 25.309 0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.772 25.748 1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.505 24.815 2.366 1.00 0.00 H new ATOM 0 HG LEU A 19 0.908 22.736 1.563 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.355 23.147 1.563 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.553 23.978 0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.061 24.900 1.643 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.143 22.824 3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.779 24.562 3.870 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.460 23.370 3.934 1.00 0.00 H new ATOM 315 N PHE A 20 1.381 23.584 -1.184 1.00 0.00 N ATOM 316 CA PHE A 20 2.412 23.677 -2.208 1.00 0.00 C ATOM 317 C PHE A 20 1.731 23.930 -3.538 1.00 0.00 C ATOM 318 O PHE A 20 2.236 24.672 -4.379 1.00 0.00 O ATOM 319 CB PHE A 20 3.247 22.371 -2.282 1.00 0.00 C ATOM 320 CG PHE A 20 4.582 22.564 -1.597 1.00 0.00 C ATOM 321 CD1 PHE A 20 5.507 23.463 -2.139 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.898 21.852 -0.436 1.00 0.00 C ATOM 323 CE1 PHE A 20 6.746 23.654 -1.522 1.00 0.00 C ATOM 324 CE2 PHE A 20 6.139 22.044 0.182 1.00 0.00 C ATOM 325 CZ PHE A 20 7.063 22.943 -0.361 1.00 0.00 C ATOM 0 H PHE A 20 1.262 22.663 -0.763 1.00 0.00 H new ATOM 0 HA PHE A 20 3.095 24.491 -1.963 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.702 21.555 -1.808 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.402 22.088 -3.323 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.263 24.011 -3.037 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.186 21.156 -0.017 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.458 24.350 -1.941 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.384 21.497 1.080 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.021 23.088 0.117 1.00 0.00 H new ATOM 335 N GLY A 21 0.572 23.327 -3.708 1.00 0.00 N ATOM 336 CA GLY A 21 -0.197 23.505 -4.934 1.00 0.00 C ATOM 337 C GLY A 21 0.041 22.337 -5.846 1.00 0.00 C ATOM 338 O GLY A 21 -0.405 22.315 -6.991 1.00 0.00 O ATOM 0 H GLY A 21 0.139 22.711 -3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.259 23.588 -4.701 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.095 24.432 -5.428 1.00 0.00 H new ATOM 342 N THR A 22 0.728 21.355 -5.301 1.00 0.00 N ATOM 343 CA THR A 22 1.013 20.134 -6.036 1.00 0.00 C ATOM 344 C THR A 22 1.763 20.395 -7.326 1.00 0.00 C ATOM 345 O THR A 22 1.657 19.622 -8.278 1.00 0.00 O ATOM 346 CB THR A 22 -0.301 19.428 -6.323 1.00 0.00 C ATOM 347 OG1 THR A 22 -1.013 20.114 -7.345 1.00 0.00 O ATOM 348 CG2 THR A 22 -1.136 19.405 -5.034 1.00 0.00 C ATOM 0 H THR A 22 1.101 21.375 -4.352 1.00 0.00 H new ATOM 0 HA THR A 22 1.661 19.507 -5.424 1.00 0.00 H new ATOM 0 HB THR A 22 -0.105 18.410 -6.661 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.546 20.947 -7.567 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.084 18.901 -5.223 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.590 18.871 -4.256 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.328 20.427 -4.706 1.00 0.00 H new ATOM 356 N LYS A 23 2.521 21.488 -7.362 1.00 0.00 N ATOM 357 CA LYS A 23 3.282 21.835 -8.559 1.00 0.00 C ATOM 358 C LYS A 23 4.753 21.431 -8.431 1.00 0.00 C ATOM 359 O LYS A 23 5.457 21.297 -9.434 1.00 0.00 O ATOM 360 CB LYS A 23 3.172 23.343 -8.814 1.00 0.00 C ATOM 361 CG LYS A 23 1.746 23.683 -9.251 1.00 0.00 C ATOM 362 CD LYS A 23 1.602 25.203 -9.391 1.00 0.00 C ATOM 363 CE LYS A 23 2.298 25.686 -10.670 1.00 0.00 C ATOM 364 NZ LYS A 23 1.852 27.071 -10.980 1.00 0.00 N ATOM 0 H LYS A 23 2.624 22.142 -6.586 1.00 0.00 H new ATOM 0 HA LYS A 23 2.862 21.285 -9.401 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.428 23.895 -7.910 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.882 23.645 -9.584 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.520 23.197 -10.200 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.031 23.305 -8.520 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.547 25.475 -9.418 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.037 25.698 -8.523 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.380 25.661 -10.541 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.061 25.021 -11.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.322 27.401 -11.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.822 27.081 -11.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.100 27.701 -10.190 1.00 0.00 H new ATOM 378 N LYS A 24 5.211 21.231 -7.200 1.00 0.00 N ATOM 379 CA LYS A 24 6.600 20.837 -6.956 1.00 0.00 C ATOM 380 C LYS A 24 6.740 19.322 -6.983 1.00 0.00 C ATOM 381 O LYS A 24 7.509 18.771 -7.761 1.00 0.00 O ATOM 382 CB LYS A 24 7.046 21.371 -5.588 1.00 0.00 C ATOM 383 CG LYS A 24 7.335 22.881 -5.684 1.00 0.00 C ATOM 384 CD LYS A 24 8.791 23.120 -6.125 1.00 0.00 C ATOM 385 CE LYS A 24 9.712 23.125 -4.899 1.00 0.00 C ATOM 386 NZ LYS A 24 11.129 23.054 -5.344 1.00 0.00 N ATOM 0 H LYS A 24 4.646 21.334 -6.357 1.00 0.00 H new ATOM 0 HA LYS A 24 7.229 21.257 -7.741 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.270 21.187 -4.845 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.938 20.841 -5.254 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.652 23.344 -6.396 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.158 23.354 -4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.102 22.341 -6.821 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.869 24.070 -6.654 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.549 24.029 -4.312 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.480 22.279 -4.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.754 23.057 -4.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.279 22.180 -5.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.346 23.875 -5.944 1.00 0.00 H new ATOM 400 N LEU A 25 5.971 18.668 -6.130 1.00 0.00 N ATOM 401 CA LEU A 25 5.976 17.212 -6.027 1.00 0.00 C ATOM 402 C LEU A 25 5.934 16.596 -7.388 1.00 0.00 C ATOM 403 O LEU A 25 6.556 15.579 -7.669 1.00 0.00 O ATOM 404 CB LEU A 25 4.734 16.743 -5.300 1.00 0.00 C ATOM 405 CG LEU A 25 4.558 17.574 -4.004 1.00 0.00 C ATOM 406 CD1 LEU A 25 3.860 18.929 -4.247 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.763 16.780 -2.982 1.00 0.00 C ATOM 0 H LEU A 25 5.325 19.127 -5.488 1.00 0.00 H new ATOM 0 HA LEU A 25 6.881 16.919 -5.495 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.859 16.856 -5.940 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.818 15.683 -5.058 1.00 0.00 H new ATOM 0 HG LEU A 25 5.560 17.785 -3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.766 19.464 -3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.452 19.523 -4.943 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.869 18.758 -4.667 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.644 17.372 -2.074 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.781 16.541 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.292 15.857 -2.747 1.00 0.00 H new ATOM 419 N GLY A 26 5.143 17.215 -8.215 1.00 0.00 N ATOM 420 CA GLY A 26 4.941 16.730 -9.539 1.00 0.00 C ATOM 421 C GLY A 26 6.162 17.005 -10.397 1.00 0.00 C ATOM 422 O GLY A 26 6.403 16.320 -11.389 1.00 0.00 O ATOM 0 H GLY A 26 4.625 18.064 -7.988 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.741 15.659 -9.514 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.065 17.208 -9.978 1.00 0.00 H new ATOM 426 N SER A 27 6.925 18.024 -10.008 1.00 0.00 N ATOM 427 CA SER A 27 8.127 18.405 -10.746 1.00 0.00 C ATOM 428 C SER A 27 9.389 17.821 -10.135 1.00 0.00 C ATOM 429 O SER A 27 10.322 17.465 -10.854 1.00 0.00 O ATOM 430 CB SER A 27 8.256 19.926 -10.790 1.00 0.00 C ATOM 431 OG SER A 27 9.178 20.284 -11.812 1.00 0.00 O ATOM 0 H SER A 27 6.733 18.599 -9.188 1.00 0.00 H new ATOM 0 HA SER A 27 8.021 18.003 -11.753 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.284 20.381 -10.984 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.598 20.303 -9.826 1.00 0.00 H new ATOM 0 HG SER A 27 9.265 21.260 -11.847 1.00 0.00 H new ATOM 437 N ILE A 28 9.435 17.731 -8.813 1.00 0.00 N ATOM 438 CA ILE A 28 10.607 17.199 -8.148 1.00 0.00 C ATOM 439 C ILE A 28 10.433 15.703 -7.937 1.00 0.00 C ATOM 440 O ILE A 28 11.375 14.929 -8.054 1.00 0.00 O ATOM 441 CB ILE A 28 10.802 17.927 -6.809 1.00 0.00 C ATOM 442 CG1 ILE A 28 9.761 17.453 -5.789 1.00 0.00 C ATOM 443 CG2 ILE A 28 10.641 19.437 -7.024 1.00 0.00 C ATOM 444 CD1 ILE A 28 9.881 18.275 -4.504 1.00 0.00 C ATOM 0 H ILE A 28 8.681 18.017 -8.189 1.00 0.00 H new ATOM 0 HA ILE A 28 11.494 17.358 -8.762 1.00 0.00 H new ATOM 0 HB ILE A 28 11.800 17.706 -6.430 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.759 17.556 -6.205 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.909 16.395 -5.570 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.779 19.956 -6.076 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.386 19.784 -7.739 1.00 0.00 H new ATOM 0 HG23 ILE A 28 9.643 19.645 -7.410 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.138 17.933 -3.783 1.00 0.00 H new ATOM 0 HD12 ILE A 28 10.879 18.150 -4.084 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.711 19.328 -4.728 1.00 0.00 H new ATOM 456 N GLY A 29 9.204 15.316 -7.633 1.00 0.00 N ATOM 457 CA GLY A 29 8.885 13.916 -7.400 1.00 0.00 C ATOM 458 C GLY A 29 9.185 13.082 -8.637 1.00 0.00 C ATOM 459 O GLY A 29 9.464 11.889 -8.540 1.00 0.00 O ATOM 0 H GLY A 29 8.411 15.951 -7.542 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.463 13.542 -6.555 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.832 13.817 -7.135 1.00 0.00 H new ATOM 463 N SER A 30 9.117 13.718 -9.801 1.00 0.00 N ATOM 464 CA SER A 30 9.372 13.016 -11.056 1.00 0.00 C ATOM 465 C SER A 30 10.813 12.529 -11.145 1.00 0.00 C ATOM 466 O SER A 30 11.071 11.412 -11.594 1.00 0.00 O ATOM 467 CB SER A 30 9.073 13.932 -12.247 1.00 0.00 C ATOM 468 OG SER A 30 9.642 13.374 -13.425 1.00 0.00 O ATOM 0 H SER A 30 8.890 14.707 -9.903 1.00 0.00 H new ATOM 0 HA SER A 30 8.713 12.148 -11.083 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.996 14.048 -12.370 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.482 14.926 -12.067 1.00 0.00 H new ATOM 0 HG SER A 30 9.451 13.958 -14.189 1.00 0.00 H new ATOM 474 N ASP A 31 11.745 13.358 -10.711 1.00 0.00 N ATOM 475 CA ASP A 31 13.145 12.985 -10.742 1.00 0.00 C ATOM 476 C ASP A 31 13.417 11.977 -9.643 1.00 0.00 C ATOM 477 O ASP A 31 14.103 10.975 -9.844 1.00 0.00 O ATOM 478 CB ASP A 31 14.013 14.229 -10.541 1.00 0.00 C ATOM 479 CG ASP A 31 13.648 15.281 -11.583 1.00 0.00 C ATOM 480 OD1 ASP A 31 13.640 14.944 -12.757 1.00 0.00 O ATOM 481 OD2 ASP A 31 13.377 16.405 -11.195 1.00 0.00 O ATOM 0 H ASP A 31 11.559 14.288 -10.335 1.00 0.00 H new ATOM 0 HA ASP A 31 13.386 12.539 -11.707 1.00 0.00 H new ATOM 0 HB2 ASP A 31 13.866 14.630 -9.538 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.067 13.967 -10.628 1.00 0.00 H new ATOM 486 N LEU A 32 12.858 12.262 -8.478 1.00 0.00 N ATOM 487 CA LEU A 32 13.017 11.396 -7.323 1.00 0.00 C ATOM 488 C LEU A 32 12.352 10.053 -7.539 1.00 0.00 C ATOM 489 O LEU A 32 12.912 9.011 -7.212 1.00 0.00 O ATOM 490 CB LEU A 32 12.408 12.082 -6.096 1.00 0.00 C ATOM 491 CG LEU A 32 13.445 12.966 -5.417 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.087 13.920 -6.431 1.00 0.00 C ATOM 493 CD2 LEU A 32 12.774 13.762 -4.295 1.00 0.00 C ATOM 0 H LEU A 32 12.288 13.090 -8.308 1.00 0.00 H new ATOM 0 HA LEU A 32 14.081 11.219 -7.169 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.549 12.682 -6.395 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.044 11.332 -5.394 1.00 0.00 H new ATOM 0 HG LEU A 32 14.230 12.337 -4.998 1.00 0.00 H new ATOM 0 HD11 LEU A 32 14.825 14.544 -5.927 1.00 0.00 H new ATOM 0 HD12 LEU A 32 14.575 13.342 -7.216 1.00 0.00 H new ATOM 0 HD13 LEU A 32 13.318 14.554 -6.872 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.514 14.396 -3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.982 14.384 -4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.348 13.074 -3.565 1.00 0.00 H new ATOM 505 N GLY A 33 11.156 10.071 -8.071 1.00 0.00 N ATOM 506 CA GLY A 33 10.459 8.828 -8.288 1.00 0.00 C ATOM 507 C GLY A 33 11.233 7.969 -9.268 1.00 0.00 C ATOM 508 O GLY A 33 11.429 6.778 -9.045 1.00 0.00 O ATOM 0 H GLY A 33 10.653 10.911 -8.356 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.338 8.299 -7.343 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.459 9.024 -8.674 1.00 0.00 H new ATOM 512 N ALA A 34 11.688 8.594 -10.343 1.00 0.00 N ATOM 513 CA ALA A 34 12.461 7.894 -11.354 1.00 0.00 C ATOM 514 C ALA A 34 13.849 7.530 -10.837 1.00 0.00 C ATOM 515 O ALA A 34 14.367 6.454 -11.139 1.00 0.00 O ATOM 516 CB ALA A 34 12.585 8.730 -12.617 1.00 0.00 C ATOM 0 H ALA A 34 11.535 9.584 -10.537 1.00 0.00 H new ATOM 0 HA ALA A 34 11.928 6.973 -11.591 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.168 8.184 -13.359 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.592 8.936 -13.016 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.084 9.670 -12.383 1.00 0.00 H new ATOM 522 N SER A 35 14.464 8.440 -10.086 1.00 0.00 N ATOM 523 CA SER A 35 15.812 8.195 -9.578 1.00 0.00 C ATOM 524 C SER A 35 15.815 7.003 -8.639 1.00 0.00 C ATOM 525 O SER A 35 16.709 6.159 -8.690 1.00 0.00 O ATOM 526 CB SER A 35 16.338 9.432 -8.847 1.00 0.00 C ATOM 527 OG SER A 35 17.663 9.183 -8.395 1.00 0.00 O ATOM 0 H SER A 35 14.060 9.338 -9.819 1.00 0.00 H new ATOM 0 HA SER A 35 16.464 7.980 -10.425 1.00 0.00 H new ATOM 0 HB2 SER A 35 16.325 10.295 -9.513 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.692 9.671 -8.002 1.00 0.00 H new ATOM 0 HG SER A 35 18.003 9.974 -7.928 1.00 0.00 H new ATOM 533 N ILE A 36 14.807 6.935 -7.805 1.00 0.00 N ATOM 534 CA ILE A 36 14.671 5.841 -6.867 1.00 0.00 C ATOM 535 C ILE A 36 14.357 4.570 -7.611 1.00 0.00 C ATOM 536 O ILE A 36 14.843 3.504 -7.257 1.00 0.00 O ATOM 537 CB ILE A 36 13.592 6.193 -5.828 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.238 6.940 -4.653 1.00 0.00 C ATOM 539 CG2 ILE A 36 12.900 4.926 -5.297 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.170 8.057 -5.147 1.00 0.00 C ATOM 0 H ILE A 36 14.061 7.629 -7.754 1.00 0.00 H new ATOM 0 HA ILE A 36 15.607 5.680 -6.332 1.00 0.00 H new ATOM 0 HB ILE A 36 12.845 6.822 -6.312 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.461 7.366 -4.019 1.00 0.00 H new ATOM 0 HG13 ILE A 36 14.802 6.238 -4.039 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.142 5.205 -4.565 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.427 4.396 -6.124 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.639 4.278 -4.826 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.612 8.567 -4.291 1.00 0.00 H new ATOM 0 HD12 ILE A 36 15.961 7.626 -5.761 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.599 8.771 -5.740 1.00 0.00 H new ATOM 552 N LYS A 37 13.533 4.673 -8.623 1.00 0.00 N ATOM 553 CA LYS A 37 13.180 3.495 -9.364 1.00 0.00 C ATOM 554 C LYS A 37 14.450 2.894 -9.947 1.00 0.00 C ATOM 555 O LYS A 37 14.669 1.687 -9.872 1.00 0.00 O ATOM 556 CB LYS A 37 12.187 3.870 -10.490 1.00 0.00 C ATOM 557 CG LYS A 37 11.070 2.842 -10.554 1.00 0.00 C ATOM 558 CD LYS A 37 10.016 3.275 -11.572 1.00 0.00 C ATOM 559 CE LYS A 37 8.904 2.229 -11.619 1.00 0.00 C ATOM 560 NZ LYS A 37 7.878 2.640 -12.619 1.00 0.00 N ATOM 0 H LYS A 37 13.104 5.540 -8.945 1.00 0.00 H new ATOM 0 HA LYS A 37 12.700 2.764 -8.713 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.772 4.861 -10.306 1.00 0.00 H new ATOM 0 HB3 LYS A 37 12.708 3.915 -11.447 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.476 1.869 -10.831 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.613 2.729 -9.571 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.606 4.247 -11.298 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.469 3.386 -12.557 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.317 1.256 -11.884 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.447 2.124 -10.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.120 1.928 -12.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.477 3.560 -12.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.320 2.719 -13.557 1.00 0.00 H new ATOM 574 N GLY A 38 15.296 3.751 -10.487 1.00 0.00 N ATOM 575 CA GLY A 38 16.559 3.302 -11.040 1.00 0.00 C ATOM 576 C GLY A 38 17.463 2.784 -9.926 1.00 0.00 C ATOM 577 O GLY A 38 18.208 1.822 -10.117 1.00 0.00 O ATOM 0 H GLY A 38 15.133 4.756 -10.554 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.385 2.515 -11.773 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.048 4.123 -11.564 1.00 0.00 H new ATOM 581 N PHE A 39 17.398 3.438 -8.764 1.00 0.00 N ATOM 582 CA PHE A 39 18.223 3.037 -7.630 1.00 0.00 C ATOM 583 C PHE A 39 17.721 1.724 -7.051 1.00 0.00 C ATOM 584 O PHE A 39 18.488 0.778 -6.877 1.00 0.00 O ATOM 585 CB PHE A 39 18.215 4.134 -6.553 1.00 0.00 C ATOM 586 CG PHE A 39 19.435 3.997 -5.665 1.00 0.00 C ATOM 587 CD1 PHE A 39 20.714 4.199 -6.203 1.00 0.00 C ATOM 588 CD2 PHE A 39 19.293 3.672 -4.309 1.00 0.00 C ATOM 589 CE1 PHE A 39 21.847 4.076 -5.389 1.00 0.00 C ATOM 590 CE2 PHE A 39 20.428 3.550 -3.495 1.00 0.00 C ATOM 591 CZ PHE A 39 21.703 3.752 -4.034 1.00 0.00 C ATOM 0 H PHE A 39 16.790 4.237 -8.588 1.00 0.00 H new ATOM 0 HA PHE A 39 19.247 2.895 -7.975 1.00 0.00 H new ATOM 0 HB2 PHE A 39 18.206 5.117 -7.024 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.308 4.060 -5.953 1.00 0.00 H new ATOM 0 HD1 PHE A 39 20.826 4.450 -7.247 1.00 0.00 H new ATOM 0 HD2 PHE A 39 18.309 3.516 -3.891 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.831 4.231 -5.806 1.00 0.00 H new ATOM 0 HE2 PHE A 39 20.318 3.300 -2.450 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.576 3.658 -3.405 1.00 0.00 H new ATOM 601 N LYS A 40 16.428 1.662 -6.777 1.00 0.00 N ATOM 602 CA LYS A 40 15.838 0.442 -6.247 1.00 0.00 C ATOM 603 C LYS A 40 15.962 -0.684 -7.253 1.00 0.00 C ATOM 604 O LYS A 40 16.211 -1.832 -6.886 1.00 0.00 O ATOM 605 CB LYS A 40 14.368 0.663 -5.882 1.00 0.00 C ATOM 606 CG LYS A 40 14.286 1.406 -4.549 1.00 0.00 C ATOM 607 CD LYS A 40 12.837 1.816 -4.267 1.00 0.00 C ATOM 608 CE LYS A 40 12.022 0.600 -3.816 1.00 0.00 C ATOM 609 NZ LYS A 40 10.695 1.056 -3.317 1.00 0.00 N ATOM 0 H LYS A 40 15.773 2.432 -6.911 1.00 0.00 H new ATOM 0 HA LYS A 40 16.380 0.167 -5.342 1.00 0.00 H new ATOM 0 HB2 LYS A 40 13.870 1.237 -6.663 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.851 -0.294 -5.811 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.656 0.770 -3.745 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.924 2.289 -4.576 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.813 2.586 -3.496 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.393 2.249 -5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.892 -0.094 -4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.554 0.062 -3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.138 0.233 -3.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.830 1.703 -2.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.189 1.551 -4.079 1.00 0.00 H new ATOM 623 N LYS A 41 15.788 -0.358 -8.520 1.00 0.00 N ATOM 624 CA LYS A 41 15.885 -1.368 -9.549 1.00 0.00 C ATOM 625 C LYS A 41 17.280 -1.970 -9.560 1.00 0.00 C ATOM 626 O LYS A 41 17.447 -3.175 -9.746 1.00 0.00 O ATOM 627 CB LYS A 41 15.568 -0.773 -10.926 1.00 0.00 C ATOM 628 CG LYS A 41 15.696 -1.855 -12.004 1.00 0.00 C ATOM 629 CD LYS A 41 15.313 -1.272 -13.362 1.00 0.00 C ATOM 630 CE LYS A 41 15.428 -2.362 -14.426 1.00 0.00 C ATOM 631 NZ LYS A 41 16.863 -2.722 -14.616 1.00 0.00 N ATOM 0 H LYS A 41 15.582 0.583 -8.855 1.00 0.00 H new ATOM 0 HA LYS A 41 15.157 -2.149 -9.330 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.559 -0.361 -10.930 1.00 0.00 H new ATOM 0 HB3 LYS A 41 16.249 0.050 -11.142 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.718 -2.233 -12.034 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.050 -2.700 -11.764 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.295 -0.884 -13.331 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.966 -0.435 -13.609 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.858 -3.241 -14.124 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.002 -2.013 -15.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 16.979 -3.220 -15.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 17.440 -1.857 -14.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.171 -3.341 -13.839 1.00 0.00 H new ATOM 645 N ALA A 42 18.277 -1.123 -9.358 1.00 0.00 N ATOM 646 CA ALA A 42 19.656 -1.584 -9.348 1.00 0.00 C ATOM 647 C ALA A 42 19.910 -2.490 -8.144 1.00 0.00 C ATOM 648 O ALA A 42 20.663 -3.459 -8.236 1.00 0.00 O ATOM 649 CB ALA A 42 20.606 -0.385 -9.327 1.00 0.00 C ATOM 0 H ALA A 42 18.159 -0.122 -9.200 1.00 0.00 H new ATOM 0 HA ALA A 42 19.840 -2.163 -10.253 1.00 0.00 H new ATOM 0 HB1 ALA A 42 21.637 -0.738 -9.320 1.00 0.00 H new ATOM 0 HB2 ALA A 42 20.438 0.228 -10.213 1.00 0.00 H new ATOM 0 HB3 ALA A 42 20.420 0.211 -8.433 1.00 0.00 H new ATOM 655 N MET A 43 19.275 -2.172 -7.015 1.00 0.00 N ATOM 656 CA MET A 43 19.439 -2.971 -5.799 1.00 0.00 C ATOM 657 C MET A 43 18.392 -4.076 -5.740 1.00 0.00 C ATOM 658 O MET A 43 18.716 -5.262 -5.806 1.00 0.00 O ATOM 659 CB MET A 43 19.294 -2.088 -4.561 1.00 0.00 C ATOM 660 CG MET A 43 20.414 -1.050 -4.534 1.00 0.00 C ATOM 661 SD MET A 43 20.358 -0.147 -2.966 1.00 0.00 S ATOM 662 CE MET A 43 18.771 0.681 -3.229 1.00 0.00 C ATOM 0 H MET A 43 18.647 -1.374 -6.917 1.00 0.00 H new ATOM 0 HA MET A 43 20.434 -3.414 -5.820 1.00 0.00 H new ATOM 0 HB2 MET A 43 18.324 -1.590 -4.569 1.00 0.00 H new ATOM 0 HB3 MET A 43 19.331 -2.700 -3.660 1.00 0.00 H new ATOM 0 HG2 MET A 43 21.381 -1.539 -4.650 1.00 0.00 H new ATOM 0 HG3 MET A 43 20.304 -0.358 -5.369 1.00 0.00 H new ATOM 0 HE1 MET A 43 18.706 1.557 -2.583 1.00 0.00 H new ATOM 0 HE2 MET A 43 18.691 0.992 -4.271 1.00 0.00 H new ATOM 0 HE3 MET A 43 17.959 -0.006 -2.992 1.00 0.00 H new ATOM 672 N SER A 44 17.131 -3.671 -5.611 1.00 0.00 N ATOM 673 CA SER A 44 16.026 -4.623 -5.539 1.00 0.00 C ATOM 674 C SER A 44 16.393 -5.811 -4.649 1.00 0.00 C ATOM 675 O SER A 44 17.389 -5.772 -3.928 1.00 0.00 O ATOM 676 CB SER A 44 15.683 -5.110 -6.943 1.00 0.00 C ATOM 677 OG SER A 44 16.718 -5.968 -7.409 1.00 0.00 O ATOM 0 H SER A 44 16.849 -2.692 -5.554 1.00 0.00 H new ATOM 0 HA SER A 44 15.160 -4.124 -5.104 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.731 -5.641 -6.934 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.568 -4.261 -7.617 1.00 0.00 H new ATOM 0 HG SER A 44 17.461 -5.961 -6.770 1.00 0.00 H new ATOM 683 N ASP A 45 15.583 -6.869 -4.701 1.00 0.00 N ATOM 684 CA ASP A 45 15.841 -8.063 -3.893 1.00 0.00 C ATOM 685 C ASP A 45 16.621 -9.091 -4.705 1.00 0.00 C ATOM 686 O ASP A 45 16.083 -9.708 -5.626 1.00 0.00 O ATOM 687 CB ASP A 45 14.520 -8.675 -3.422 1.00 0.00 C ATOM 688 CG ASP A 45 14.790 -9.762 -2.384 1.00 0.00 C ATOM 689 OD1 ASP A 45 15.947 -10.093 -2.190 1.00 0.00 O ATOM 690 OD2 ASP A 45 13.834 -10.246 -1.800 1.00 0.00 O ATOM 0 H ASP A 45 14.750 -6.925 -5.288 1.00 0.00 H new ATOM 0 HA ASP A 45 16.432 -7.773 -3.024 1.00 0.00 H new ATOM 0 HB2 ASP A 45 13.883 -7.901 -2.993 1.00 0.00 H new ATOM 0 HB3 ASP A 45 13.982 -9.097 -4.271 1.00 0.00 H new ATOM 695 N ASP A 46 17.895 -9.268 -4.361 1.00 0.00 N ATOM 696 CA ASP A 46 18.755 -10.223 -5.064 1.00 0.00 C ATOM 697 C ASP A 46 18.832 -11.534 -4.300 1.00 0.00 C ATOM 698 O ASP A 46 19.778 -12.306 -4.457 1.00 0.00 O ATOM 699 CB ASP A 46 20.162 -9.642 -5.228 1.00 0.00 C ATOM 700 CG ASP A 46 20.999 -10.549 -6.123 1.00 0.00 C ATOM 701 OD1 ASP A 46 20.566 -10.815 -7.232 1.00 0.00 O ATOM 702 OD2 ASP A 46 22.059 -10.965 -5.686 1.00 0.00 O ATOM 0 H ASP A 46 18.355 -8.765 -3.602 1.00 0.00 H new ATOM 0 HA ASP A 46 18.325 -10.412 -6.048 1.00 0.00 H new ATOM 0 HB2 ASP A 46 20.104 -8.643 -5.661 1.00 0.00 H new ATOM 0 HB3 ASP A 46 20.638 -9.540 -4.253 1.00 0.00 H new ATOM 707 N GLU A 47 17.827 -11.778 -3.474 1.00 0.00 N ATOM 708 CA GLU A 47 17.781 -13.000 -2.682 1.00 0.00 C ATOM 709 C GLU A 47 19.124 -13.246 -2.005 1.00 0.00 C ATOM 710 O GLU A 47 19.879 -14.133 -2.401 1.00 0.00 O ATOM 711 CB GLU A 47 17.426 -14.188 -3.576 1.00 0.00 C ATOM 712 CG GLU A 47 15.936 -14.131 -3.916 1.00 0.00 C ATOM 713 CD GLU A 47 15.539 -15.357 -4.731 1.00 0.00 C ATOM 714 OE1 GLU A 47 16.138 -16.401 -4.528 1.00 0.00 O ATOM 715 OE2 GLU A 47 14.639 -15.234 -5.547 1.00 0.00 O ATOM 0 H GLU A 47 17.035 -11.151 -3.334 1.00 0.00 H new ATOM 0 HA GLU A 47 17.016 -12.888 -1.913 1.00 0.00 H new ATOM 0 HB2 GLU A 47 18.021 -14.163 -4.489 1.00 0.00 H new ATOM 0 HB3 GLU A 47 17.660 -15.124 -3.068 1.00 0.00 H new ATOM 0 HG2 GLU A 47 15.347 -14.087 -3.000 1.00 0.00 H new ATOM 0 HG3 GLU A 47 15.718 -13.224 -4.479 1.00 0.00 H new ATOM 722 N PRO A 48 19.431 -12.474 -0.996 1.00 0.00 N ATOM 723 CA PRO A 48 20.707 -12.599 -0.244 1.00 0.00 C ATOM 724 C PRO A 48 20.649 -13.716 0.798 1.00 0.00 C ATOM 725 O PRO A 48 19.802 -13.640 1.672 1.00 0.00 O ATOM 726 CB PRO A 48 20.859 -11.223 0.414 1.00 0.00 C ATOM 727 CG PRO A 48 19.456 -10.734 0.626 1.00 0.00 C ATOM 728 CD PRO A 48 18.585 -11.391 -0.462 1.00 0.00 C ATOM 0 HA PRO A 48 21.549 -12.864 -0.883 1.00 0.00 H new ATOM 0 HB2 PRO A 48 21.398 -11.295 1.358 1.00 0.00 H new ATOM 0 HB3 PRO A 48 21.422 -10.541 -0.223 1.00 0.00 H new ATOM 0 HG2 PRO A 48 19.100 -11.002 1.621 1.00 0.00 H new ATOM 0 HG3 PRO A 48 19.410 -9.647 0.553 1.00 0.00 H new ATOM 0 HD2 PRO A 48 17.655 -11.780 -0.047 1.00 0.00 H new ATOM 0 HD3 PRO A 48 18.313 -10.677 -1.240 1.00 0.00 H new TER 736 PRO A 48