USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 305 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 CYS N :NH3+ 177:sc= -2.73! (180deg=-2.84!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.358 K(o=-0.36,f=-5.1!) USER MOD Single : A 14 MET CE :methyl 138:sc= -0.284 (180deg=-3.79!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -153:sc= -0.549 (180deg=-1.79!) USER MOD Single : A 24 GLN : amide:sc= -2.29 K(o=-2.3,f=-9!) USER MOD Single : A 34 SER OG : rot -51:sc= 0.248 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.695 0.388 -4.175 1.00 0.00 N ATOM 2 CA CYS A 1 -13.119 1.206 -3.009 1.00 0.00 C ATOM 3 C CYS A 1 -13.341 0.331 -1.775 1.00 0.00 C ATOM 4 O CYS A 1 -14.386 0.407 -1.130 1.00 0.00 O ATOM 5 CB CYS A 1 -14.409 1.950 -3.381 1.00 0.00 C ATOM 6 SG CYS A 1 -14.733 3.433 -2.370 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.600 0.999 -5.011 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.780 -0.062 -3.969 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.407 -0.346 -4.361 1.00 0.00 H new ATOM 0 HA CYS A 1 -12.334 1.921 -2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -14.357 2.243 -4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -15.252 1.265 -3.283 1.00 0.00 H new ATOM 13 N TRP A 2 -12.348 -0.505 -1.449 1.00 0.00 N ATOM 14 CA TRP A 2 -12.448 -1.392 -0.289 1.00 0.00 C ATOM 15 C TRP A 2 -11.277 -2.383 -0.220 1.00 0.00 C ATOM 16 O TRP A 2 -10.918 -2.853 0.859 1.00 0.00 O ATOM 17 CB TRP A 2 -13.769 -2.166 -0.332 1.00 0.00 C ATOM 18 CG TRP A 2 -14.651 -1.904 0.848 1.00 0.00 C ATOM 19 CD1 TRP A 2 -14.298 -1.973 2.165 1.00 0.00 C ATOM 20 CD2 TRP A 2 -16.034 -1.534 0.822 1.00 0.00 C ATOM 21 NE1 TRP A 2 -15.377 -1.668 2.959 1.00 0.00 N ATOM 22 CE2 TRP A 2 -16.454 -1.395 2.157 1.00 0.00 C ATOM 23 CE3 TRP A 2 -16.958 -1.305 -0.203 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -17.758 -1.038 2.495 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -18.252 -0.952 0.135 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.641 -0.821 1.473 1.00 0.00 C ATOM 0 H TRP A 2 -11.474 -0.584 -1.969 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.412 -0.766 0.603 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.306 -1.903 -1.243 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.554 -3.233 -0.386 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.314 -2.230 2.529 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.376 -1.648 3.979 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.667 -1.402 -1.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.061 -0.936 3.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.975 -0.774 -0.647 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.659 -0.543 1.703 1.00 0.00 H new ATOM 37 N LEU A 3 -10.711 -2.719 -1.375 1.00 0.00 N ATOM 38 CA LEU A 3 -9.608 -3.680 -1.449 1.00 0.00 C ATOM 39 C LEU A 3 -8.247 -3.065 -1.097 1.00 0.00 C ATOM 40 O LEU A 3 -7.227 -3.752 -1.161 1.00 0.00 O ATOM 41 CB LEU A 3 -9.545 -4.293 -2.849 1.00 0.00 C ATOM 42 CG LEU A 3 -10.897 -4.684 -3.451 1.00 0.00 C ATOM 43 CD1 LEU A 3 -10.710 -5.280 -4.838 1.00 0.00 C ATOM 44 CD2 LEU A 3 -11.624 -5.665 -2.543 1.00 0.00 C ATOM 0 H LEU A 3 -10.997 -2.340 -2.278 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.813 -4.449 -0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.059 -3.582 -3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.912 -5.179 -2.812 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.506 -3.784 -3.541 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.681 -5.552 -5.251 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.232 -4.547 -5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.082 -6.169 -4.771 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.583 -5.931 -2.988 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.019 -6.564 -2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.791 -5.204 -1.569 1.00 0.00 H new ATOM 56 N CYS A 4 -8.220 -1.778 -0.754 1.00 0.00 N ATOM 57 CA CYS A 4 -6.960 -1.098 -0.423 1.00 0.00 C ATOM 58 C CYS A 4 -6.057 -1.956 0.470 1.00 0.00 C ATOM 59 O CYS A 4 -5.117 -2.585 -0.007 1.00 0.00 O ATOM 60 CB CYS A 4 -7.241 0.241 0.260 1.00 0.00 C ATOM 61 SG CYS A 4 -6.862 1.689 -0.776 1.00 0.00 S ATOM 0 H CYS A 4 -9.048 -1.185 -0.697 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.433 -0.927 -1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.291 0.278 0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.656 0.300 1.178 1.00 0.00 H new ATOM 66 N ARG A 5 -6.345 -1.958 1.769 1.00 0.00 N ATOM 67 CA ARG A 5 -5.566 -2.722 2.755 1.00 0.00 C ATOM 68 C ARG A 5 -4.939 -3.994 2.164 1.00 0.00 C ATOM 69 O ARG A 5 -3.823 -4.372 2.527 1.00 0.00 O ATOM 70 CB ARG A 5 -6.446 -3.094 3.955 1.00 0.00 C ATOM 71 CG ARG A 5 -7.896 -3.394 3.594 1.00 0.00 C ATOM 72 CD ARG A 5 -8.291 -4.811 3.984 1.00 0.00 C ATOM 73 NE ARG A 5 -9.107 -5.451 2.954 1.00 0.00 N ATOM 74 CZ ARG A 5 -9.929 -6.473 3.184 1.00 0.00 C ATOM 75 NH1 ARG A 5 -10.041 -6.984 4.403 1.00 0.00 N ATOM 76 NH2 ARG A 5 -10.640 -6.987 2.189 1.00 0.00 N ATOM 0 H ARG A 5 -7.121 -1.434 2.173 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.749 -2.075 3.075 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.018 -3.966 4.449 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.424 -2.276 4.675 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.551 -2.682 4.096 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.040 -3.258 2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.393 -5.404 4.156 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.843 -4.789 4.923 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.043 -5.093 2.001 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.495 -6.594 5.172 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.673 -7.767 4.572 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.557 -6.599 1.249 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.270 -7.770 2.364 1.00 0.00 H new ATOM 90 N ALA A 6 -5.667 -4.655 1.271 1.00 0.00 N ATOM 91 CA ALA A 6 -5.196 -5.893 0.652 1.00 0.00 C ATOM 92 C ALA A 6 -3.971 -5.701 -0.249 1.00 0.00 C ATOM 93 O ALA A 6 -2.946 -6.355 -0.053 1.00 0.00 O ATOM 94 CB ALA A 6 -6.326 -6.539 -0.137 1.00 0.00 C ATOM 0 H ALA A 6 -6.590 -4.354 0.957 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.880 -6.546 1.466 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.969 -7.461 -0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.155 -6.765 0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.665 -5.854 -0.915 1.00 0.00 H new ATOM 100 N LEU A 7 -4.085 -4.841 -1.261 1.00 0.00 N ATOM 101 CA LEU A 7 -2.986 -4.625 -2.203 1.00 0.00 C ATOM 102 C LEU A 7 -1.920 -3.680 -1.658 1.00 0.00 C ATOM 103 O LEU A 7 -0.808 -3.627 -2.187 1.00 0.00 O ATOM 104 CB LEU A 7 -3.520 -4.128 -3.560 1.00 0.00 C ATOM 105 CG LEU A 7 -3.813 -2.623 -3.686 1.00 0.00 C ATOM 106 CD1 LEU A 7 -4.794 -2.170 -2.627 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.535 -1.804 -3.603 1.00 0.00 C ATOM 0 H LEU A 7 -4.920 -4.286 -1.449 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.502 -5.590 -2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.796 -4.398 -4.329 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.438 -4.672 -3.783 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.261 -2.459 -4.666 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.983 -1.102 -2.739 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.729 -2.718 -2.739 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.377 -2.363 -1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.775 -0.745 -3.695 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.049 -1.984 -2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.863 -2.095 -4.410 1.00 0.00 H new ATOM 119 N ILE A 8 -2.243 -2.940 -0.608 1.00 0.00 N ATOM 120 CA ILE A 8 -1.280 -2.016 -0.031 1.00 0.00 C ATOM 121 C ILE A 8 -0.283 -2.761 0.831 1.00 0.00 C ATOM 122 O ILE A 8 0.899 -2.416 0.883 1.00 0.00 O ATOM 123 CB ILE A 8 -1.952 -0.901 0.787 1.00 0.00 C ATOM 124 CG1 ILE A 8 -2.857 -1.488 1.866 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.742 0.013 -0.135 1.00 0.00 C ATOM 126 CD1 ILE A 8 -2.681 -0.838 3.221 1.00 0.00 C ATOM 0 H ILE A 8 -3.151 -2.960 -0.144 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.760 -1.541 -0.863 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.176 -0.317 1.282 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.896 -1.383 1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.657 -2.556 1.955 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.215 0.800 0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.070 0.460 -0.867 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.508 -0.565 -0.651 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.355 -1.305 3.939 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.651 -0.965 3.555 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.910 0.225 3.147 1.00 0.00 H new ATOM 138 N LYS A 9 -0.754 -3.811 1.474 1.00 0.00 N ATOM 139 CA LYS A 9 0.114 -4.630 2.293 1.00 0.00 C ATOM 140 C LYS A 9 0.952 -5.495 1.387 1.00 0.00 C ATOM 141 O LYS A 9 2.148 -5.683 1.599 1.00 0.00 O ATOM 142 CB LYS A 9 -0.688 -5.499 3.236 1.00 0.00 C ATOM 143 CG LYS A 9 0.175 -6.380 4.127 1.00 0.00 C ATOM 144 CD LYS A 9 0.777 -5.607 5.303 1.00 0.00 C ATOM 145 CE LYS A 9 -0.152 -4.516 5.819 1.00 0.00 C ATOM 146 NZ LYS A 9 0.288 -3.993 7.142 1.00 0.00 N ATOM 0 H LYS A 9 -1.727 -4.115 1.445 1.00 0.00 H new ATOM 0 HA LYS A 9 0.751 -3.983 2.896 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.312 -4.862 3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.359 -6.130 2.654 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.425 -7.206 4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.978 -6.817 3.533 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.002 -6.301 6.113 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.722 -5.160 4.994 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.187 -3.699 5.099 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.164 -4.911 5.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.370 -3.253 7.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.298 -4.768 7.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.244 -3.593 7.057 1.00 0.00 H new ATOM 160 N ARG A 10 0.315 -5.976 0.333 1.00 0.00 N ATOM 161 CA ARG A 10 0.999 -6.771 -0.656 1.00 0.00 C ATOM 162 C ARG A 10 2.153 -5.939 -1.185 1.00 0.00 C ATOM 163 O ARG A 10 3.214 -6.450 -1.550 1.00 0.00 O ATOM 164 CB ARG A 10 0.027 -7.164 -1.773 1.00 0.00 C ATOM 165 CG ARG A 10 0.693 -7.760 -3.000 1.00 0.00 C ATOM 166 CD ARG A 10 1.721 -8.825 -2.636 1.00 0.00 C ATOM 167 NE ARG A 10 1.300 -9.650 -1.502 1.00 0.00 N ATOM 168 CZ ARG A 10 1.696 -10.907 -1.310 1.00 0.00 C ATOM 169 NH1 ARG A 10 2.528 -11.490 -2.164 1.00 0.00 N ATOM 170 NH2 ARG A 10 1.265 -11.578 -0.252 1.00 0.00 N ATOM 0 H ARG A 10 -0.676 -5.826 0.146 1.00 0.00 H new ATOM 0 HA ARG A 10 1.382 -7.697 -0.226 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.690 -7.883 -1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.539 -6.282 -2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.067 -8.197 -3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.179 -6.967 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.897 -9.465 -3.501 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.669 -8.343 -2.398 1.00 0.00 H new ATOM 0 HE ARG A 10 0.666 -9.237 -0.818 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.870 -10.975 -2.975 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.826 -12.453 -2.009 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.632 -11.132 0.412 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.566 -12.541 -0.101 1.00 0.00 H new ATOM 184 N ILE A 11 1.939 -4.627 -1.160 1.00 0.00 N ATOM 185 CA ILE A 11 2.951 -3.690 -1.573 1.00 0.00 C ATOM 186 C ILE A 11 4.110 -3.753 -0.586 1.00 0.00 C ATOM 187 O ILE A 11 5.274 -3.735 -0.977 1.00 0.00 O ATOM 188 CB ILE A 11 2.397 -2.246 -1.651 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.243 -1.808 -3.111 1.00 0.00 C ATOM 190 CG2 ILE A 11 3.294 -1.275 -0.890 1.00 0.00 C ATOM 191 CD1 ILE A 11 3.550 -1.745 -3.869 1.00 0.00 C ATOM 0 H ILE A 11 1.066 -4.198 -0.855 1.00 0.00 H new ATOM 0 HA ILE A 11 3.290 -3.962 -2.573 1.00 0.00 H new ATOM 0 HB ILE A 11 1.413 -2.234 -1.181 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.572 -2.500 -3.619 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.770 -0.826 -3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.883 -0.268 -0.961 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.347 -1.573 0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.295 -1.289 -1.322 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.361 -1.428 -4.895 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.217 -1.031 -3.385 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.016 -2.731 -3.874 1.00 0.00 H new ATOM 203 N GLN A 12 3.782 -3.855 0.705 1.00 0.00 N ATOM 204 CA GLN A 12 4.810 -3.952 1.728 1.00 0.00 C ATOM 205 C GLN A 12 5.691 -5.153 1.426 1.00 0.00 C ATOM 206 O GLN A 12 6.874 -5.181 1.768 1.00 0.00 O ATOM 207 CB GLN A 12 4.186 -4.056 3.133 1.00 0.00 C ATOM 208 CG GLN A 12 3.877 -5.477 3.599 1.00 0.00 C ATOM 209 CD GLN A 12 4.477 -5.796 4.954 1.00 0.00 C ATOM 210 OE1 GLN A 12 3.772 -5.842 5.963 1.00 0.00 O ATOM 211 NE2 GLN A 12 5.785 -6.021 4.984 1.00 0.00 N ATOM 0 H GLN A 12 2.825 -3.872 1.057 1.00 0.00 H new ATOM 0 HA GLN A 12 5.419 -3.048 1.717 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.864 -3.594 3.850 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.263 -3.476 3.148 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.796 -5.612 3.645 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.256 -6.186 2.863 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.331 -5.972 4.124 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.244 -6.242 5.867 1.00 0.00 H new ATOM 220 N ALA A 13 5.097 -6.138 0.755 1.00 0.00 N ATOM 221 CA ALA A 13 5.812 -7.337 0.375 1.00 0.00 C ATOM 222 C ALA A 13 6.762 -7.029 -0.767 1.00 0.00 C ATOM 223 O ALA A 13 7.833 -7.626 -0.879 1.00 0.00 O ATOM 224 CB ALA A 13 4.843 -8.447 -0.007 1.00 0.00 C ATOM 0 H ALA A 13 4.119 -6.121 0.466 1.00 0.00 H new ATOM 0 HA ALA A 13 6.393 -7.685 1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.404 -9.338 -0.289 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.200 -8.677 0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.231 -8.122 -0.848 1.00 0.00 H new ATOM 230 N MET A 14 6.371 -6.070 -1.602 1.00 0.00 N ATOM 231 CA MET A 14 7.206 -5.661 -2.722 1.00 0.00 C ATOM 232 C MET A 14 8.570 -5.213 -2.205 1.00 0.00 C ATOM 233 O MET A 14 9.582 -5.354 -2.892 1.00 0.00 O ATOM 234 CB MET A 14 6.522 -4.551 -3.546 1.00 0.00 C ATOM 235 CG MET A 14 6.796 -3.127 -3.069 1.00 0.00 C ATOM 236 SD MET A 14 7.633 -2.122 -4.314 1.00 0.00 S ATOM 237 CE MET A 14 7.537 -0.492 -3.571 1.00 0.00 C ATOM 0 H MET A 14 5.488 -5.566 -1.524 1.00 0.00 H new ATOM 0 HA MET A 14 7.349 -6.511 -3.389 1.00 0.00 H new ATOM 0 HB2 MET A 14 6.845 -4.639 -4.583 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.445 -4.721 -3.532 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.853 -2.651 -2.798 1.00 0.00 H new ATOM 0 HG3 MET A 14 7.406 -3.162 -2.166 1.00 0.00 H new ATOM 0 HE1 MET A 14 8.487 0.025 -3.704 1.00 0.00 H new ATOM 0 HE2 MET A 14 6.743 0.080 -4.050 1.00 0.00 H new ATOM 0 HE3 MET A 14 7.323 -0.589 -2.507 1.00 0.00 H new ATOM 247 N ILE A 15 8.592 -4.697 -0.973 1.00 0.00 N ATOM 248 CA ILE A 15 9.845 -4.259 -0.356 1.00 0.00 C ATOM 249 C ILE A 15 9.765 -4.327 1.172 1.00 0.00 C ATOM 250 O ILE A 15 9.023 -3.573 1.798 1.00 0.00 O ATOM 251 CB ILE A 15 10.249 -2.832 -0.791 1.00 0.00 C ATOM 252 CG1 ILE A 15 9.162 -1.814 -0.432 1.00 0.00 C ATOM 253 CG2 ILE A 15 10.538 -2.798 -2.283 1.00 0.00 C ATOM 254 CD1 ILE A 15 9.525 -0.391 -0.802 1.00 0.00 C ATOM 0 H ILE A 15 7.765 -4.573 -0.389 1.00 0.00 H new ATOM 0 HA ILE A 15 10.614 -4.948 -0.706 1.00 0.00 H new ATOM 0 HB ILE A 15 11.155 -2.558 -0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.236 -2.088 -0.938 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.967 -1.865 0.639 1.00 0.00 H new ATOM 0 HG21 ILE A 15 10.821 -1.787 -2.576 1.00 0.00 H new ATOM 0 HG22 ILE A 15 11.354 -3.484 -2.511 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.646 -3.099 -2.833 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.711 0.277 -0.520 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.434 -0.099 -0.276 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.692 -0.326 -1.877 1.00 0.00 H new ATOM 266 N PRO A 16 10.530 -5.247 1.796 1.00 0.00 N ATOM 267 CA PRO A 16 10.537 -5.414 3.249 1.00 0.00 C ATOM 268 C PRO A 16 11.487 -4.446 3.944 1.00 0.00 C ATOM 269 O PRO A 16 11.145 -3.851 4.967 1.00 0.00 O ATOM 270 CB PRO A 16 11.018 -6.851 3.416 1.00 0.00 C ATOM 271 CG PRO A 16 11.937 -7.076 2.263 1.00 0.00 C ATOM 272 CD PRO A 16 11.440 -6.204 1.134 1.00 0.00 C ATOM 0 HA PRO A 16 9.563 -5.213 3.695 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.533 -6.989 4.367 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.184 -7.553 3.401 1.00 0.00 H new ATOM 0 HG2 PRO A 16 12.962 -6.817 2.529 1.00 0.00 H new ATOM 0 HG3 PRO A 16 11.939 -8.126 1.969 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.262 -5.692 0.633 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.920 -6.790 0.376 1.00 0.00 H new ATOM 280 N LYS A 17 12.682 -4.296 3.386 1.00 0.00 N ATOM 281 CA LYS A 17 13.684 -3.402 3.954 1.00 0.00 C ATOM 282 C LYS A 17 13.899 -2.186 3.057 1.00 0.00 C ATOM 283 O LYS A 17 15.033 -1.786 2.794 1.00 0.00 O ATOM 284 CB LYS A 17 15.005 -4.149 4.150 1.00 0.00 C ATOM 285 CG LYS A 17 15.716 -3.792 5.445 1.00 0.00 C ATOM 286 CD LYS A 17 16.866 -4.746 5.730 1.00 0.00 C ATOM 287 CE LYS A 17 17.575 -4.396 7.028 1.00 0.00 C ATOM 288 NZ LYS A 17 18.755 -5.272 7.266 1.00 0.00 N ATOM 0 H LYS A 17 12.981 -4.782 2.541 1.00 0.00 H new ATOM 0 HA LYS A 17 13.323 -3.055 4.922 1.00 0.00 H new ATOM 0 HB2 LYS A 17 14.813 -5.222 4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 17 15.665 -3.931 3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 17 16.095 -2.772 5.384 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.005 -3.820 6.271 1.00 0.00 H new ATOM 0 HD2 LYS A 17 16.488 -5.767 5.785 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.578 -4.714 4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.895 -3.355 6.998 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.878 -4.491 7.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.212 -5.003 8.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.446 -6.264 7.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.432 -5.162 6.484 1.00 0.00 H new ATOM 302 N GLY A 18 12.800 -1.605 2.588 1.00 0.00 N ATOM 303 CA GLY A 18 12.887 -0.443 1.723 1.00 0.00 C ATOM 304 C GLY A 18 12.856 0.862 2.495 1.00 0.00 C ATOM 305 O GLY A 18 13.208 0.901 3.674 1.00 0.00 O ATOM 0 H GLY A 18 11.851 -1.918 2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.808 -0.495 1.142 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.060 -0.461 1.013 1.00 0.00 H new ATOM 309 N GLY A 19 12.437 1.932 1.827 1.00 0.00 N ATOM 310 CA GLY A 19 12.370 3.232 2.472 1.00 0.00 C ATOM 311 C GLY A 19 12.041 4.349 1.500 1.00 0.00 C ATOM 312 O GLY A 19 12.843 4.671 0.622 1.00 0.00 O ATOM 0 H GLY A 19 12.142 1.923 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.615 3.205 3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 19 13.324 3.444 2.954 1.00 0.00 H new ATOM 316 N ARG A 20 10.860 4.942 1.656 1.00 0.00 N ATOM 317 CA ARG A 20 10.429 6.031 0.784 1.00 0.00 C ATOM 318 C ARG A 20 9.013 6.484 1.134 1.00 0.00 C ATOM 319 O ARG A 20 8.818 7.538 1.740 1.00 0.00 O ATOM 320 CB ARG A 20 10.492 5.592 -0.684 1.00 0.00 C ATOM 321 CG ARG A 20 11.295 6.536 -1.565 1.00 0.00 C ATOM 322 CD ARG A 20 12.516 5.852 -2.160 1.00 0.00 C ATOM 323 NE ARG A 20 13.737 6.619 -1.931 1.00 0.00 N ATOM 324 CZ ARG A 20 14.876 6.413 -2.587 1.00 0.00 C ATOM 325 NH1 ARG A 20 14.955 5.467 -3.513 1.00 0.00 N ATOM 326 NH2 ARG A 20 15.940 7.157 -2.317 1.00 0.00 N ATOM 0 H ARG A 20 10.185 4.687 2.377 1.00 0.00 H new ATOM 0 HA ARG A 20 11.105 6.873 0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 20 10.930 4.596 -0.739 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.478 5.516 -1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.661 6.911 -2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.611 7.399 -0.979 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.624 4.859 -1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.369 5.715 -3.231 1.00 0.00 H new ATOM 0 HE ARG A 20 13.716 7.356 -1.227 1.00 0.00 H new ATOM 0 HH11 ARG A 20 14.140 4.892 -3.726 1.00 0.00 H new ATOM 0 HH12 ARG A 20 15.831 5.314 -4.012 1.00 0.00 H new ATOM 0 HH21 ARG A 20 15.885 7.887 -1.607 1.00 0.00 H new ATOM 0 HH22 ARG A 20 16.813 6.999 -2.820 1.00 0.00 H new ATOM 340 N MET A 21 8.031 5.680 0.744 1.00 0.00 N ATOM 341 CA MET A 21 6.628 5.985 1.004 1.00 0.00 C ATOM 342 C MET A 21 5.740 4.907 0.396 1.00 0.00 C ATOM 343 O MET A 21 6.193 4.118 -0.432 1.00 0.00 O ATOM 344 CB MET A 21 6.260 7.352 0.422 1.00 0.00 C ATOM 345 CG MET A 21 4.771 7.664 0.474 1.00 0.00 C ATOM 346 SD MET A 21 4.428 9.421 0.252 1.00 0.00 S ATOM 347 CE MET A 21 5.417 10.128 1.569 1.00 0.00 C ATOM 0 H MET A 21 8.182 4.805 0.242 1.00 0.00 H new ATOM 0 HA MET A 21 6.472 6.012 2.083 1.00 0.00 H new ATOM 0 HB2 MET A 21 6.802 8.125 0.966 1.00 0.00 H new ATOM 0 HB3 MET A 21 6.595 7.397 -0.614 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.256 7.095 -0.301 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.367 7.336 1.432 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.980 11.076 1.883 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.441 9.441 2.415 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.432 10.297 1.211 1.00 0.00 H new ATOM 357 N LEU A 22 4.479 4.869 0.808 1.00 0.00 N ATOM 358 CA LEU A 22 3.556 3.882 0.293 1.00 0.00 C ATOM 359 C LEU A 22 2.412 4.523 -0.476 1.00 0.00 C ATOM 360 O LEU A 22 2.253 5.743 -0.500 1.00 0.00 O ATOM 361 CB LEU A 22 2.967 3.057 1.425 1.00 0.00 C ATOM 362 CG LEU A 22 3.592 1.674 1.620 1.00 0.00 C ATOM 363 CD1 LEU A 22 4.609 1.705 2.751 1.00 0.00 C ATOM 364 CD2 LEU A 22 2.516 0.635 1.897 1.00 0.00 C ATOM 0 H LEU A 22 4.079 5.509 1.494 1.00 0.00 H new ATOM 0 HA LEU A 22 4.126 3.245 -0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.070 3.618 2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.899 2.933 1.245 1.00 0.00 H new ATOM 0 HG LEU A 22 4.107 1.396 0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.044 0.713 2.876 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.397 2.419 2.512 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.116 2.004 3.676 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.980 -0.342 2.033 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.972 0.907 2.801 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.824 0.594 1.056 1.00 0.00 H new ATOM 376 N PRO A 23 1.592 3.674 -1.102 1.00 0.00 N ATOM 377 CA PRO A 23 0.438 4.080 -1.868 1.00 0.00 C ATOM 378 C PRO A 23 -0.817 4.136 -1.023 1.00 0.00 C ATOM 379 O PRO A 23 -1.768 4.828 -1.359 1.00 0.00 O ATOM 380 CB PRO A 23 0.321 2.979 -2.912 1.00 0.00 C ATOM 381 CG PRO A 23 1.052 1.789 -2.364 1.00 0.00 C ATOM 382 CD PRO A 23 1.729 2.221 -1.091 1.00 0.00 C ATOM 0 HA PRO A 23 0.548 5.081 -2.285 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.724 2.737 -3.104 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.754 3.297 -3.860 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.360 0.969 -2.171 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.785 1.425 -3.084 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.253 1.781 -0.215 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.776 1.918 -1.071 1.00 0.00 H new ATOM 390 N GLN A 24 -0.803 3.403 0.081 1.00 0.00 N ATOM 391 CA GLN A 24 -1.932 3.353 0.994 1.00 0.00 C ATOM 392 C GLN A 24 -2.439 4.745 1.299 1.00 0.00 C ATOM 393 O GLN A 24 -3.599 4.929 1.667 1.00 0.00 O ATOM 394 CB GLN A 24 -1.532 2.643 2.291 1.00 0.00 C ATOM 395 CG GLN A 24 -0.277 3.215 2.933 1.00 0.00 C ATOM 396 CD GLN A 24 -0.583 4.236 4.011 1.00 0.00 C ATOM 397 OE1 GLN A 24 -1.567 4.970 3.926 1.00 0.00 O ATOM 398 NE2 GLN A 24 0.264 4.291 5.034 1.00 0.00 N ATOM 0 H GLN A 24 -0.010 2.828 0.367 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.734 2.792 0.515 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.356 2.709 3.001 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.374 1.585 2.083 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.308 2.402 3.364 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.340 3.679 2.164 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.068 3.664 5.065 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.110 4.960 5.788 1.00 0.00 H new ATOM 407 N LEU A 25 -1.567 5.726 1.149 1.00 0.00 N ATOM 408 CA LEU A 25 -1.955 7.104 1.424 1.00 0.00 C ATOM 409 C LEU A 25 -2.871 7.661 0.345 1.00 0.00 C ATOM 410 O LEU A 25 -3.885 8.298 0.642 1.00 0.00 O ATOM 411 CB LEU A 25 -0.725 7.995 1.587 1.00 0.00 C ATOM 412 CG LEU A 25 0.161 8.102 0.347 1.00 0.00 C ATOM 413 CD1 LEU A 25 -0.183 9.351 -0.451 1.00 0.00 C ATOM 414 CD2 LEU A 25 1.628 8.105 0.742 1.00 0.00 C ATOM 0 H LEU A 25 -0.602 5.602 0.844 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.511 7.099 2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.054 8.995 1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.125 7.613 2.413 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.023 7.233 -0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.459 9.409 -1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.226 9.306 -0.765 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.029 10.233 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.246 8.182 -0.153 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.827 8.955 1.394 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.865 7.180 1.268 1.00 0.00 H new ATOM 426 N VAL A 26 -2.546 7.380 -0.900 1.00 0.00 N ATOM 427 CA VAL A 26 -3.381 7.830 -2.003 1.00 0.00 C ATOM 428 C VAL A 26 -4.509 6.844 -2.160 1.00 0.00 C ATOM 429 O VAL A 26 -5.638 7.194 -2.506 1.00 0.00 O ATOM 430 CB VAL A 26 -2.616 7.947 -3.337 1.00 0.00 C ATOM 431 CG1 VAL A 26 -2.135 9.374 -3.550 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.450 6.970 -3.408 1.00 0.00 C ATOM 0 H VAL A 26 -1.720 6.849 -1.175 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.743 8.830 -1.765 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.308 7.686 -4.138 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.597 9.439 -4.496 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.992 10.047 -3.573 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.471 9.660 -2.734 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.937 7.084 -4.363 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.753 7.175 -2.595 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.824 5.950 -3.317 1.00 0.00 H new ATOM 442 N CYS A 27 -4.173 5.605 -1.865 1.00 0.00 N ATOM 443 CA CYS A 27 -5.104 4.513 -1.917 1.00 0.00 C ATOM 444 C CYS A 27 -6.203 4.712 -0.913 1.00 0.00 C ATOM 445 O CYS A 27 -7.380 4.530 -1.214 1.00 0.00 O ATOM 446 CB CYS A 27 -4.361 3.211 -1.630 1.00 0.00 C ATOM 447 SG CYS A 27 -4.987 2.222 -0.220 1.00 0.00 S ATOM 0 H CYS A 27 -3.233 5.332 -1.580 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.552 4.469 -2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.395 2.591 -2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.313 3.447 -1.445 1.00 0.00 H new ATOM 452 N ARG A 28 -5.811 5.064 0.293 1.00 0.00 N ATOM 453 CA ARG A 28 -6.787 5.252 1.332 1.00 0.00 C ATOM 454 C ARG A 28 -7.625 6.489 1.048 1.00 0.00 C ATOM 455 O ARG A 28 -8.786 6.563 1.437 1.00 0.00 O ATOM 456 CB ARG A 28 -6.121 5.339 2.707 1.00 0.00 C ATOM 457 CG ARG A 28 -5.678 3.987 3.256 1.00 0.00 C ATOM 458 CD ARG A 28 -4.493 4.121 4.204 1.00 0.00 C ATOM 459 NE ARG A 28 -4.513 5.385 4.941 1.00 0.00 N ATOM 460 CZ ARG A 28 -5.132 5.559 6.108 1.00 0.00 C ATOM 461 NH1 ARG A 28 -5.772 4.551 6.689 1.00 0.00 N ATOM 462 NH2 ARG A 28 -5.110 6.746 6.697 1.00 0.00 N ATOM 0 H ARG A 28 -4.842 5.222 0.570 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.447 4.385 1.345 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.254 5.997 2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.816 5.797 3.410 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.511 3.517 3.779 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.409 3.330 2.429 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.500 3.291 4.910 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.566 4.049 3.636 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.023 6.182 4.536 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.792 3.634 6.242 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.243 4.693 7.582 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.620 7.525 6.257 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.583 6.881 7.590 1.00 0.00 H new ATOM 476 N LEU A 29 -7.033 7.454 0.356 1.00 0.00 N ATOM 477 CA LEU A 29 -7.740 8.685 0.021 1.00 0.00 C ATOM 478 C LEU A 29 -8.676 8.494 -1.169 1.00 0.00 C ATOM 479 O LEU A 29 -9.748 9.096 -1.232 1.00 0.00 O ATOM 480 CB LEU A 29 -6.742 9.806 -0.274 1.00 0.00 C ATOM 481 CG LEU A 29 -6.068 10.409 0.960 1.00 0.00 C ATOM 482 CD1 LEU A 29 -4.803 11.156 0.567 1.00 0.00 C ATOM 483 CD2 LEU A 29 -7.030 11.332 1.692 1.00 0.00 C ATOM 0 H LEU A 29 -6.072 7.410 0.017 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.348 8.959 0.883 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.970 9.420 -0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.259 10.600 -0.813 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.790 9.598 1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.338 11.578 1.458 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.108 10.467 0.086 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.055 11.959 -0.125 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.535 11.753 2.567 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.338 12.138 1.026 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.907 10.767 2.008 1.00 0.00 H new ATOM 495 N VAL A 30 -8.258 7.666 -2.115 1.00 0.00 N ATOM 496 CA VAL A 30 -9.048 7.406 -3.319 1.00 0.00 C ATOM 497 C VAL A 30 -9.986 6.222 -3.154 1.00 0.00 C ATOM 498 O VAL A 30 -11.094 6.217 -3.691 1.00 0.00 O ATOM 499 CB VAL A 30 -8.137 7.147 -4.536 1.00 0.00 C ATOM 500 CG1 VAL A 30 -8.962 7.021 -5.808 1.00 0.00 C ATOM 501 CG2 VAL A 30 -7.102 8.254 -4.672 1.00 0.00 C ATOM 0 H VAL A 30 -7.374 7.159 -2.076 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.646 8.302 -3.485 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.612 6.205 -4.378 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.300 6.839 -6.654 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.660 6.190 -5.708 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -9.518 7.944 -5.974 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.468 8.055 -5.536 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.608 9.210 -4.806 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.488 8.291 -3.772 1.00 0.00 H new ATOM 511 N LEU A 31 -9.532 5.213 -2.437 1.00 0.00 N ATOM 512 CA LEU A 31 -10.333 4.016 -2.238 1.00 0.00 C ATOM 513 C LEU A 31 -11.294 4.157 -1.060 1.00 0.00 C ATOM 514 O LEU A 31 -12.273 3.420 -0.964 1.00 0.00 O ATOM 515 CB LEU A 31 -9.438 2.791 -2.080 1.00 0.00 C ATOM 516 CG LEU A 31 -9.870 1.560 -2.885 1.00 0.00 C ATOM 517 CD1 LEU A 31 -10.298 1.942 -4.297 1.00 0.00 C ATOM 518 CD2 LEU A 31 -8.749 0.537 -2.942 1.00 0.00 C ATOM 0 H LEU A 31 -8.618 5.195 -1.984 1.00 0.00 H new ATOM 0 HA LEU A 31 -10.946 3.880 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.424 3.061 -2.375 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.402 2.521 -1.025 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.727 1.119 -2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.598 1.046 -4.841 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.138 2.635 -4.248 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.465 2.418 -4.814 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.076 -0.329 -3.518 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.875 0.981 -3.419 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.491 0.224 -1.930 1.00 0.00 H new ATOM 530 N ARG A 32 -11.048 5.133 -0.192 1.00 0.00 N ATOM 531 CA ARG A 32 -11.952 5.378 0.932 1.00 0.00 C ATOM 532 C ARG A 32 -13.287 5.903 0.398 1.00 0.00 C ATOM 533 O ARG A 32 -14.253 6.056 1.144 1.00 0.00 O ATOM 534 CB ARG A 32 -11.340 6.386 1.913 1.00 0.00 C ATOM 535 CG ARG A 32 -12.337 6.980 2.900 1.00 0.00 C ATOM 536 CD ARG A 32 -12.897 8.302 2.400 1.00 0.00 C ATOM 537 NE ARG A 32 -14.359 8.313 2.396 1.00 0.00 N ATOM 538 CZ ARG A 32 -15.103 8.614 3.458 1.00 0.00 C ATOM 539 NH1 ARG A 32 -14.531 8.930 4.613 1.00 0.00 N ATOM 540 NH2 ARG A 32 -16.426 8.600 3.364 1.00 0.00 N ATOM 0 H ARG A 32 -10.244 5.759 -0.241 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.114 4.443 1.468 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.542 5.895 2.470 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.881 7.196 1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.153 6.276 3.062 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.850 7.131 3.864 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.530 9.112 3.030 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.531 8.492 1.391 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.838 8.076 1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.514 8.944 4.692 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.108 9.159 5.422 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.872 8.359 2.479 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.997 8.830 4.177 1.00 0.00 H new ATOM 554 N CYS A 33 -13.311 6.175 -0.911 1.00 0.00 N ATOM 555 CA CYS A 33 -14.483 6.681 -1.616 1.00 0.00 C ATOM 556 C CYS A 33 -15.792 6.102 -1.065 1.00 0.00 C ATOM 557 O CYS A 33 -15.793 5.103 -0.347 1.00 0.00 O ATOM 558 CB CYS A 33 -14.315 6.364 -3.114 1.00 0.00 C ATOM 559 SG CYS A 33 -15.217 4.886 -3.712 1.00 0.00 S ATOM 0 H CYS A 33 -12.500 6.046 -1.516 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.552 7.758 -1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.646 7.228 -3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.254 6.230 -3.323 1.00 0.00 H new ATOM 564 N SER A 34 -16.907 6.741 -1.409 1.00 0.00 N ATOM 565 CA SER A 34 -18.218 6.292 -0.950 1.00 0.00 C ATOM 566 C SER A 34 -18.330 6.399 0.568 1.00 0.00 C ATOM 567 O SER A 34 -17.618 7.242 1.154 1.00 0.00 O ATOM 568 CB SER A 34 -18.471 4.848 -1.390 1.00 0.00 C ATOM 569 OG SER A 34 -19.852 4.533 -1.336 1.00 0.00 O ATOM 570 OXT SER A 34 -19.129 5.642 1.156 1.00 0.00 O ATOM 0 H SER A 34 -16.929 7.570 -2.003 1.00 0.00 H new ATOM 0 HA SER A 34 -18.972 6.939 -1.399 1.00 0.00 H new ATOM 0 HB2 SER A 34 -18.101 4.704 -2.405 1.00 0.00 H new ATOM 0 HB3 SER A 34 -17.914 4.166 -0.748 1.00 0.00 H new ATOM 0 HG SER A 34 -20.208 4.775 -0.456 1.00 0.00 H new TER 576 SER A 34