USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=5 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+ 175:sc= 0 (180deg=-0.0131) USER MOD Single : A 9 LYS NZ :NH3+ 152:sc= -1.76! (180deg=-2.86!) USER MOD Single : A 12 GLN :FLIP amide:sc= -0.14 F(o=-2.9!,f=-0.14) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 158:sc= -0.22 (180deg=-0.989) USER MOD Single : A 24 GLN : amide:sc= -8.35! C(o=-8.3!,f=-14!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -14.903 0.001 -2.584 1.00 0.00 N ATOM 2 CA CYS A 1 -14.456 1.207 -1.838 1.00 0.00 C ATOM 3 C CYS A 1 -13.825 0.822 -0.497 1.00 0.00 C ATOM 4 O CYS A 1 -14.097 1.440 0.532 1.00 0.00 O ATOM 5 CB CYS A 1 -15.668 2.126 -1.632 1.00 0.00 C ATOM 6 SG CYS A 1 -15.310 3.653 -0.700 1.00 0.00 S ATOM 0 H1 CYS A 1 -15.402 0.293 -3.448 1.00 0.00 H new ATOM 0 H2 CYS A 1 -14.076 -0.575 -2.840 1.00 0.00 H new ATOM 0 H3 CYS A 1 -15.544 -0.559 -1.986 1.00 0.00 H new ATOM 0 HA CYS A 1 -13.691 1.730 -2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -16.072 2.397 -2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -16.445 1.569 -1.108 1.00 0.00 H new ATOM 13 N TRP A 2 -12.972 -0.201 -0.518 1.00 0.00 N ATOM 14 CA TRP A 2 -12.297 -0.657 0.700 1.00 0.00 C ATOM 15 C TRP A 2 -11.355 -1.837 0.438 1.00 0.00 C ATOM 16 O TRP A 2 -10.921 -2.506 1.376 1.00 0.00 O ATOM 17 CB TRP A 2 -13.326 -1.043 1.765 1.00 0.00 C ATOM 18 CG TRP A 2 -14.415 -1.932 1.249 1.00 0.00 C ATOM 19 CD1 TRP A 2 -14.265 -3.073 0.516 1.00 0.00 C ATOM 20 CD2 TRP A 2 -15.824 -1.751 1.428 1.00 0.00 C ATOM 21 NE1 TRP A 2 -15.495 -3.616 0.230 1.00 0.00 N ATOM 22 CE2 TRP A 2 -16.468 -2.823 0.780 1.00 0.00 C ATOM 23 CE3 TRP A 2 -16.605 -0.789 2.076 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -17.854 -2.957 0.761 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -17.980 -0.924 2.057 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.592 -2.000 1.403 1.00 0.00 C ATOM 0 H TRP A 2 -12.732 -0.728 -1.358 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.691 0.175 1.058 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.816 -1.546 2.586 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.771 -0.136 2.174 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.318 -3.489 0.206 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.657 -4.470 -0.304 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.142 0.045 2.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.329 -3.786 0.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.593 -0.187 2.555 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.669 -2.076 1.405 1.00 0.00 H new ATOM 37 N LEU A 3 -11.035 -2.089 -0.829 1.00 0.00 N ATOM 38 CA LEU A 3 -10.140 -3.186 -1.190 1.00 0.00 C ATOM 39 C LEU A 3 -8.680 -2.728 -1.231 1.00 0.00 C ATOM 40 O LEU A 3 -7.774 -3.534 -1.464 1.00 0.00 O ATOM 41 CB LEU A 3 -10.542 -3.768 -2.547 1.00 0.00 C ATOM 42 CG LEU A 3 -12.047 -3.959 -2.749 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.339 -4.469 -4.152 1.00 0.00 C ATOM 44 CD2 LEU A 3 -12.604 -4.915 -1.706 1.00 0.00 C ATOM 0 H LEU A 3 -11.382 -1.549 -1.622 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.230 -3.956 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.166 -3.113 -3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.049 -4.732 -2.673 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.537 -2.993 -2.629 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.414 -4.598 -4.276 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.973 -3.749 -4.884 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.839 -5.426 -4.303 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.675 -5.041 -1.863 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.108 -5.881 -1.797 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.428 -4.509 -0.710 1.00 0.00 H new ATOM 56 N CYS A 4 -8.449 -1.435 -1.014 1.00 0.00 N ATOM 57 CA CYS A 4 -7.096 -0.898 -1.041 1.00 0.00 C ATOM 58 C CYS A 4 -6.251 -1.484 0.077 1.00 0.00 C ATOM 59 O CYS A 4 -5.131 -1.933 -0.164 1.00 0.00 O ATOM 60 CB CYS A 4 -7.112 0.621 -0.951 1.00 0.00 C ATOM 61 SG CYS A 4 -6.274 1.426 -2.348 1.00 0.00 S ATOM 0 H CYS A 4 -9.176 -0.747 -0.819 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.647 -1.183 -1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.145 0.966 -0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.633 0.929 -0.021 1.00 0.00 H new ATOM 66 N ARG A 5 -6.792 -1.488 1.297 1.00 0.00 N ATOM 67 CA ARG A 5 -6.080 -2.045 2.449 1.00 0.00 C ATOM 68 C ARG A 5 -5.275 -3.266 2.014 1.00 0.00 C ATOM 69 O ARG A 5 -4.140 -3.487 2.444 1.00 0.00 O ATOM 70 CB ARG A 5 -7.068 -2.432 3.552 1.00 0.00 C ATOM 71 CG ARG A 5 -8.331 -3.102 3.033 1.00 0.00 C ATOM 72 CD ARG A 5 -8.555 -4.458 3.684 1.00 0.00 C ATOM 73 NE ARG A 5 -9.862 -5.018 3.348 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.171 -6.307 3.472 1.00 0.00 C ATOM 75 NH1 ARG A 5 -9.273 -7.169 3.935 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.380 -6.734 3.137 1.00 0.00 N ATOM 0 H ARG A 5 -7.716 -1.114 1.512 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.401 -1.289 2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.572 -3.104 4.252 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.345 -1.538 4.110 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.190 -2.459 3.226 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.261 -3.224 1.952 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.773 -5.147 3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.471 -4.359 4.766 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.580 -4.384 2.998 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.342 -6.844 4.197 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.514 -8.156 4.028 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.074 -6.075 2.784 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.617 -7.722 3.232 1.00 0.00 H new ATOM 90 N ALA A 6 -5.864 -4.038 1.117 1.00 0.00 N ATOM 91 CA ALA A 6 -5.198 -5.203 0.589 1.00 0.00 C ATOM 92 C ALA A 6 -4.070 -4.779 -0.340 1.00 0.00 C ATOM 93 O ALA A 6 -2.911 -5.070 -0.084 1.00 0.00 O ATOM 94 CB ALA A 6 -6.187 -6.102 -0.140 1.00 0.00 C ATOM 0 H ALA A 6 -6.799 -3.875 0.744 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.774 -5.771 1.417 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.665 -6.975 -0.531 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.965 -6.424 0.552 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.640 -5.551 -0.964 1.00 0.00 H new ATOM 100 N LEU A 7 -4.412 -4.055 -1.406 1.00 0.00 N ATOM 101 CA LEU A 7 -3.420 -3.583 -2.362 1.00 0.00 C ATOM 102 C LEU A 7 -2.240 -2.970 -1.641 1.00 0.00 C ATOM 103 O LEU A 7 -1.098 -3.034 -2.114 1.00 0.00 O ATOM 104 CB LEU A 7 -4.031 -2.551 -3.315 1.00 0.00 C ATOM 105 CG LEU A 7 -3.046 -1.917 -4.307 1.00 0.00 C ATOM 106 CD1 LEU A 7 -3.658 -1.845 -5.698 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.624 -0.528 -3.837 1.00 0.00 C ATOM 0 H LEU A 7 -5.370 -3.784 -1.626 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.079 -4.440 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.832 -3.029 -3.878 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.487 -1.758 -2.723 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.158 -2.547 -4.353 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.944 -1.393 -6.387 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.904 -2.850 -6.040 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.564 -1.240 -5.666 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.926 -0.097 -4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.503 0.112 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.141 -0.605 -2.863 1.00 0.00 H new ATOM 119 N ILE A 8 -2.504 -2.376 -0.488 1.00 0.00 N ATOM 120 CA ILE A 8 -1.433 -1.770 0.244 1.00 0.00 C ATOM 121 C ILE A 8 -0.529 -2.831 0.826 1.00 0.00 C ATOM 122 O ILE A 8 0.684 -2.648 0.919 1.00 0.00 O ATOM 123 CB ILE A 8 -1.903 -0.768 1.324 1.00 0.00 C ATOM 124 CG1 ILE A 8 -2.502 -1.477 2.538 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.905 0.218 0.734 1.00 0.00 C ATOM 126 CD1 ILE A 8 -2.073 -0.873 3.858 1.00 0.00 C ATOM 0 H ILE A 8 -3.427 -2.307 -0.058 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.867 -1.173 -0.471 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.025 -0.220 1.667 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.589 -1.445 2.468 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.212 -2.527 2.516 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.226 0.917 1.507 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.436 0.769 -0.081 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.770 -0.326 0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.534 -1.424 4.677 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.988 -0.929 3.948 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.387 0.170 3.900 1.00 0.00 H new ATOM 138 N LYS A 9 -1.119 -3.960 1.175 1.00 0.00 N ATOM 139 CA LYS A 9 -0.354 -5.072 1.701 1.00 0.00 C ATOM 140 C LYS A 9 0.697 -5.491 0.689 1.00 0.00 C ATOM 141 O LYS A 9 1.819 -5.849 1.041 1.00 0.00 O ATOM 142 CB LYS A 9 -1.292 -6.226 2.032 1.00 0.00 C ATOM 143 CG LYS A 9 -1.138 -7.480 1.166 1.00 0.00 C ATOM 144 CD LYS A 9 -2.280 -7.621 0.171 1.00 0.00 C ATOM 145 CE LYS A 9 -1.916 -7.045 -1.191 1.00 0.00 C ATOM 146 NZ LYS A 9 -2.817 -7.556 -2.263 1.00 0.00 N ATOM 0 H LYS A 9 -2.122 -4.129 1.103 1.00 0.00 H new ATOM 0 HA LYS A 9 0.155 -4.772 2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.139 -6.506 3.074 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.319 -5.871 1.945 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.191 -7.437 0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.102 -8.362 1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.540 -8.674 0.063 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.163 -7.112 0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.975 -5.957 -1.154 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.884 -7.301 -1.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.883 -6.852 -3.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.434 -8.445 -2.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.764 -7.728 -1.868 1.00 0.00 H new ATOM 160 N ARG A 10 0.327 -5.405 -0.578 1.00 0.00 N ATOM 161 CA ARG A 10 1.248 -5.735 -1.650 1.00 0.00 C ATOM 162 C ARG A 10 2.374 -4.741 -1.605 1.00 0.00 C ATOM 163 O ARG A 10 3.518 -5.052 -1.919 1.00 0.00 O ATOM 164 CB ARG A 10 0.563 -5.670 -3.021 1.00 0.00 C ATOM 165 CG ARG A 10 0.106 -7.011 -3.583 1.00 0.00 C ATOM 166 CD ARG A 10 0.847 -8.203 -2.981 1.00 0.00 C ATOM 167 NE ARG A 10 0.306 -9.478 -3.446 1.00 0.00 N ATOM 168 CZ ARG A 10 0.769 -10.145 -4.501 1.00 0.00 C ATOM 169 NH1 ARG A 10 1.778 -9.662 -5.218 1.00 0.00 N ATOM 170 NH2 ARG A 10 0.220 -11.302 -4.843 1.00 0.00 N ATOM 0 H ARG A 10 -0.600 -5.111 -0.887 1.00 0.00 H new ATOM 0 HA ARG A 10 1.611 -6.754 -1.513 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.303 -5.012 -2.946 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.251 -5.212 -3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.963 -7.128 -3.402 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.248 -7.012 -4.664 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.904 -8.142 -3.241 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.783 -8.158 -1.894 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.475 -9.882 -2.930 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.206 -8.772 -4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.125 -10.181 -6.024 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.555 -11.679 -4.298 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.573 -11.815 -5.651 1.00 0.00 H new ATOM 184 N ILE A 11 2.030 -3.543 -1.173 1.00 0.00 N ATOM 185 CA ILE A 11 3.007 -2.494 -1.048 1.00 0.00 C ATOM 186 C ILE A 11 3.803 -2.684 0.226 1.00 0.00 C ATOM 187 O ILE A 11 4.984 -2.337 0.286 1.00 0.00 O ATOM 188 CB ILE A 11 2.362 -1.096 -1.021 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.480 -0.430 -2.392 1.00 0.00 C ATOM 190 CG2 ILE A 11 3.026 -0.240 0.051 1.00 0.00 C ATOM 191 CD1 ILE A 11 1.509 -0.976 -3.417 1.00 0.00 C ATOM 0 H ILE A 11 1.082 -3.278 -0.905 1.00 0.00 H new ATOM 0 HA ILE A 11 3.655 -2.554 -1.922 1.00 0.00 H new ATOM 0 HB ILE A 11 1.304 -1.198 -0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.314 0.642 -2.281 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.497 -0.559 -2.763 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.565 0.748 0.065 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.899 -0.713 1.025 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.089 -0.141 -0.169 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.650 -0.457 -4.365 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.689 -2.042 -3.557 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.488 -0.823 -3.068 1.00 0.00 H new ATOM 203 N GLN A 12 3.153 -3.216 1.256 1.00 0.00 N ATOM 204 CA GLN A 12 3.837 -3.410 2.521 1.00 0.00 C ATOM 205 C GLN A 12 4.796 -4.584 2.433 1.00 0.00 C ATOM 206 O GLN A 12 5.842 -4.594 3.081 1.00 0.00 O ATOM 207 CB GLN A 12 2.832 -3.620 3.659 1.00 0.00 C ATOM 208 CG GLN A 12 2.340 -5.052 3.796 1.00 0.00 C ATOM 209 CD GLN A 12 2.956 -5.770 4.981 1.00 0.00 C ATOM 210 OE1 GLN A 12 4.163 -6.296 4.794 1.00 0.00 O flip ATOM 211 NE2 GLN A 12 2.354 -5.853 6.052 1.00 0.00 N flip ATOM 0 H GLN A 12 2.177 -3.513 1.239 1.00 0.00 H new ATOM 0 HA GLN A 12 4.412 -2.510 2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.294 -3.314 4.598 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.975 -2.966 3.498 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.255 -5.051 3.901 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.572 -5.601 2.883 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.429 -5.434 6.151 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.780 -6.340 6.840 1.00 0.00 H new ATOM 220 N ALA A 13 4.424 -5.587 1.649 1.00 0.00 N ATOM 221 CA ALA A 13 5.251 -6.771 1.511 1.00 0.00 C ATOM 222 C ALA A 13 6.243 -6.665 0.361 1.00 0.00 C ATOM 223 O ALA A 13 7.262 -7.355 0.347 1.00 0.00 O ATOM 224 CB ALA A 13 4.387 -8.014 1.361 1.00 0.00 C ATOM 0 H ALA A 13 3.562 -5.602 1.104 1.00 0.00 H new ATOM 0 HA ALA A 13 5.838 -6.854 2.426 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.026 -8.891 1.259 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.755 -8.126 2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.760 -7.917 0.475 1.00 0.00 H new ATOM 230 N MET A 14 5.948 -5.807 -0.604 1.00 0.00 N ATOM 231 CA MET A 14 6.830 -5.632 -1.749 1.00 0.00 C ATOM 232 C MET A 14 8.031 -4.784 -1.377 1.00 0.00 C ATOM 233 O MET A 14 9.102 -4.915 -1.967 1.00 0.00 O ATOM 234 CB MET A 14 6.086 -4.984 -2.914 1.00 0.00 C ATOM 235 CG MET A 14 5.268 -5.966 -3.730 1.00 0.00 C ATOM 236 SD MET A 14 6.052 -6.394 -5.298 1.00 0.00 S ATOM 237 CE MET A 14 6.841 -7.945 -4.873 1.00 0.00 C ATOM 0 H MET A 14 5.111 -5.225 -0.618 1.00 0.00 H new ATOM 0 HA MET A 14 7.174 -6.619 -2.056 1.00 0.00 H new ATOM 0 HB2 MET A 14 5.426 -4.207 -2.527 1.00 0.00 H new ATOM 0 HB3 MET A 14 6.807 -4.493 -3.567 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.111 -6.874 -3.147 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.284 -5.539 -3.925 1.00 0.00 H new ATOM 0 HE1 MET A 14 7.368 -8.336 -5.743 1.00 0.00 H new ATOM 0 HE2 MET A 14 7.551 -7.782 -4.062 1.00 0.00 H new ATOM 0 HE3 MET A 14 6.085 -8.663 -4.555 1.00 0.00 H new ATOM 247 N ILE A 15 7.847 -3.914 -0.389 1.00 0.00 N ATOM 248 CA ILE A 15 8.923 -3.040 0.063 1.00 0.00 C ATOM 249 C ILE A 15 10.139 -3.858 0.494 1.00 0.00 C ATOM 250 O ILE A 15 10.137 -4.469 1.563 1.00 0.00 O ATOM 251 CB ILE A 15 8.460 -2.137 1.229 1.00 0.00 C ATOM 252 CG1 ILE A 15 9.609 -1.239 1.717 1.00 0.00 C ATOM 253 CG2 ILE A 15 7.890 -2.974 2.366 1.00 0.00 C ATOM 254 CD1 ILE A 15 10.638 -1.950 2.576 1.00 0.00 C ATOM 0 H ILE A 15 6.966 -3.796 0.112 1.00 0.00 H new ATOM 0 HA ILE A 15 9.202 -2.403 -0.777 1.00 0.00 H new ATOM 0 HB ILE A 15 7.665 -1.487 0.863 1.00 0.00 H new ATOM 0 HG12 ILE A 15 10.111 -0.809 0.850 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.189 -0.409 2.286 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.570 -2.318 3.176 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.036 -3.546 2.004 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.655 -3.658 2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 15 11.412 -1.244 2.876 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.153 -2.356 3.464 1.00 0.00 H new ATOM 0 HD13 ILE A 15 11.089 -2.762 2.006 1.00 0.00 H new ATOM 266 N PRO A 16 11.199 -3.885 -0.337 1.00 0.00 N ATOM 267 CA PRO A 16 12.415 -4.631 -0.037 1.00 0.00 C ATOM 268 C PRO A 16 13.417 -3.814 0.774 1.00 0.00 C ATOM 269 O PRO A 16 13.919 -4.270 1.801 1.00 0.00 O ATOM 270 CB PRO A 16 12.966 -4.939 -1.426 1.00 0.00 C ATOM 271 CG PRO A 16 12.527 -3.794 -2.282 1.00 0.00 C ATOM 272 CD PRO A 16 11.298 -3.193 -1.637 1.00 0.00 C ATOM 0 HA PRO A 16 12.223 -5.513 0.574 1.00 0.00 H new ATOM 0 HB2 PRO A 16 14.053 -5.025 -1.409 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.578 -5.885 -1.803 1.00 0.00 H new ATOM 0 HG2 PRO A 16 13.320 -3.050 -2.365 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.303 -4.134 -3.293 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.402 -2.116 -1.508 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.408 -3.357 -2.245 1.00 0.00 H new ATOM 280 N LYS A 17 13.701 -2.603 0.304 1.00 0.00 N ATOM 281 CA LYS A 17 14.641 -1.715 0.976 1.00 0.00 C ATOM 282 C LYS A 17 14.480 -0.284 0.473 1.00 0.00 C ATOM 283 O LYS A 17 15.438 0.488 0.449 1.00 0.00 O ATOM 284 CB LYS A 17 16.077 -2.191 0.745 1.00 0.00 C ATOM 285 CG LYS A 17 16.619 -3.067 1.861 1.00 0.00 C ATOM 286 CD LYS A 17 18.119 -3.278 1.724 1.00 0.00 C ATOM 287 CE LYS A 17 18.816 -3.233 3.076 1.00 0.00 C ATOM 288 NZ LYS A 17 19.407 -4.548 3.442 1.00 0.00 N ATOM 0 H LYS A 17 13.290 -2.214 -0.545 1.00 0.00 H new ATOM 0 HA LYS A 17 14.428 -1.735 2.045 1.00 0.00 H new ATOM 0 HB2 LYS A 17 16.120 -2.745 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 17 16.724 -1.321 0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 17 16.402 -2.607 2.825 1.00 0.00 H new ATOM 0 HG3 LYS A 17 16.112 -4.032 1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.310 -4.239 1.247 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.537 -2.511 1.073 1.00 0.00 H new ATOM 0 HE2 LYS A 17 19.600 -2.476 3.055 1.00 0.00 H new ATOM 0 HE3 LYS A 17 18.102 -2.930 3.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.872 -4.474 4.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.656 -5.266 3.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 20.107 -4.825 2.725 1.00 0.00 H new ATOM 302 N GLY A 18 13.261 0.061 0.066 1.00 0.00 N ATOM 303 CA GLY A 18 12.998 1.397 -0.438 1.00 0.00 C ATOM 304 C GLY A 18 12.945 2.438 0.662 1.00 0.00 C ATOM 305 O GLY A 18 13.465 2.224 1.757 1.00 0.00 O ATOM 0 H GLY A 18 12.452 -0.560 0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.774 1.670 -1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.051 1.397 -0.978 1.00 0.00 H new ATOM 309 N GLY A 19 12.314 3.569 0.367 1.00 0.00 N ATOM 310 CA GLY A 19 12.203 4.637 1.342 1.00 0.00 C ATOM 311 C GLY A 19 11.848 5.965 0.704 1.00 0.00 C ATOM 312 O GLY A 19 12.679 6.871 0.637 1.00 0.00 O ATOM 0 H GLY A 19 11.876 3.765 -0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.443 4.376 2.078 1.00 0.00 H new ATOM 0 HA3 GLY A 19 13.147 4.735 1.879 1.00 0.00 H new ATOM 316 N ARG A 20 10.611 6.080 0.229 1.00 0.00 N ATOM 317 CA ARG A 20 10.149 7.307 -0.412 1.00 0.00 C ATOM 318 C ARG A 20 8.639 7.273 -0.631 1.00 0.00 C ATOM 319 O ARG A 20 8.144 7.691 -1.678 1.00 0.00 O ATOM 320 CB ARG A 20 10.864 7.507 -1.749 1.00 0.00 C ATOM 321 CG ARG A 20 10.980 6.236 -2.575 1.00 0.00 C ATOM 322 CD ARG A 20 12.430 5.897 -2.883 1.00 0.00 C ATOM 323 NE ARG A 20 13.133 7.018 -3.500 1.00 0.00 N ATOM 324 CZ ARG A 20 14.459 7.122 -3.557 1.00 0.00 C ATOM 325 NH1 ARG A 20 15.228 6.174 -3.034 1.00 0.00 N ATOM 326 NH2 ARG A 20 15.019 8.174 -4.138 1.00 0.00 N ATOM 0 H ARG A 20 9.911 5.339 0.276 1.00 0.00 H new ATOM 0 HA ARG A 20 10.383 8.142 0.248 1.00 0.00 H new ATOM 0 HB2 ARG A 20 10.329 8.259 -2.329 1.00 0.00 H new ATOM 0 HB3 ARG A 20 11.863 7.901 -1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.519 5.408 -2.036 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.428 6.356 -3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.939 5.612 -1.963 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.468 5.035 -3.549 1.00 0.00 H new ATOM 0 HE ARG A 20 12.575 7.766 -3.912 1.00 0.00 H new ATOM 0 HH11 ARG A 20 14.803 5.362 -2.586 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.243 6.258 -3.080 1.00 0.00 H new ATOM 0 HH21 ARG A 20 14.434 8.905 -4.542 1.00 0.00 H new ATOM 0 HH22 ARG A 20 16.035 8.252 -4.181 1.00 0.00 H new ATOM 340 N MET A 21 7.914 6.775 0.364 1.00 0.00 N ATOM 341 CA MET A 21 6.459 6.686 0.285 1.00 0.00 C ATOM 342 C MET A 21 6.021 5.861 -0.918 1.00 0.00 C ATOM 343 O MET A 21 6.806 5.584 -1.823 1.00 0.00 O ATOM 344 CB MET A 21 5.837 8.089 0.201 1.00 0.00 C ATOM 345 CG MET A 21 4.489 8.134 -0.520 1.00 0.00 C ATOM 346 SD MET A 21 3.820 9.806 -0.642 1.00 0.00 S ATOM 347 CE MET A 21 5.157 10.650 -1.485 1.00 0.00 C ATOM 0 H MET A 21 8.310 6.426 1.237 1.00 0.00 H new ATOM 0 HA MET A 21 6.110 6.191 1.191 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.710 8.479 1.211 1.00 0.00 H new ATOM 0 HB3 MET A 21 6.533 8.753 -0.312 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.603 7.719 -1.521 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.777 7.500 0.009 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.772 11.545 -1.974 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.922 10.933 -0.762 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.592 9.987 -2.233 1.00 0.00 H new ATOM 357 N LEU A 22 4.747 5.490 -0.916 1.00 0.00 N ATOM 358 CA LEU A 22 4.166 4.721 -1.984 1.00 0.00 C ATOM 359 C LEU A 22 2.739 5.199 -2.254 1.00 0.00 C ATOM 360 O LEU A 22 2.278 6.172 -1.659 1.00 0.00 O ATOM 361 CB LEU A 22 4.150 3.257 -1.593 1.00 0.00 C ATOM 362 CG LEU A 22 5.333 2.428 -2.105 1.00 0.00 C ATOM 363 CD1 LEU A 22 5.944 1.615 -0.974 1.00 0.00 C ATOM 364 CD2 LEU A 22 4.907 1.516 -3.247 1.00 0.00 C ATOM 0 H LEU A 22 4.094 5.720 -0.167 1.00 0.00 H new ATOM 0 HA LEU A 22 4.759 4.852 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.124 3.189 -0.505 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.227 2.810 -1.963 1.00 0.00 H new ATOM 0 HG LEU A 22 6.088 3.116 -2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.782 1.033 -1.356 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.296 2.287 -0.191 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.192 0.941 -0.563 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.765 0.939 -3.592 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.129 0.836 -2.899 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.521 2.119 -4.069 1.00 0.00 H new ATOM 376 N PRO A 23 2.017 4.512 -3.153 1.00 0.00 N ATOM 377 CA PRO A 23 0.648 4.839 -3.507 1.00 0.00 C ATOM 378 C PRO A 23 -0.344 4.240 -2.535 1.00 0.00 C ATOM 379 O PRO A 23 -1.376 4.826 -2.256 1.00 0.00 O ATOM 380 CB PRO A 23 0.472 4.190 -4.889 1.00 0.00 C ATOM 381 CG PRO A 23 1.786 3.554 -5.216 1.00 0.00 C ATOM 382 CD PRO A 23 2.469 3.357 -3.903 1.00 0.00 C ATOM 0 HA PRO A 23 0.470 5.914 -3.494 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.327 3.449 -4.873 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.202 4.934 -5.638 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.645 2.604 -5.732 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.377 4.190 -5.875 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.176 2.421 -3.427 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.554 3.336 -4.006 1.00 0.00 H new ATOM 390 N GLN A 24 -0.007 3.063 -2.029 1.00 0.00 N ATOM 391 CA GLN A 24 -0.848 2.344 -1.084 1.00 0.00 C ATOM 392 C GLN A 24 -1.378 3.262 0.002 1.00 0.00 C ATOM 393 O GLN A 24 -2.396 2.967 0.608 1.00 0.00 O ATOM 394 CB GLN A 24 -0.068 1.160 -0.484 1.00 0.00 C ATOM 395 CG GLN A 24 0.490 1.423 0.909 1.00 0.00 C ATOM 396 CD GLN A 24 1.410 2.627 0.955 1.00 0.00 C ATOM 397 OE1 GLN A 24 1.875 3.108 -0.078 1.00 0.00 O ATOM 398 NE2 GLN A 24 1.678 3.120 2.158 1.00 0.00 N ATOM 0 H GLN A 24 0.860 2.579 -2.263 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.714 1.956 -1.621 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.724 0.291 -0.442 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.756 0.906 -1.151 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.336 1.576 1.604 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.034 0.542 1.250 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.270 2.689 2.988 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.291 3.929 2.252 1.00 0.00 H new ATOM 407 N LEU A 25 -0.701 4.377 0.242 1.00 0.00 N ATOM 408 CA LEU A 25 -1.170 5.306 1.276 1.00 0.00 C ATOM 409 C LEU A 25 -2.254 6.236 0.747 1.00 0.00 C ATOM 410 O LEU A 25 -3.296 6.426 1.385 1.00 0.00 O ATOM 411 CB LEU A 25 -0.024 6.107 1.900 1.00 0.00 C ATOM 412 CG LEU A 25 1.177 6.384 0.995 1.00 0.00 C ATOM 413 CD1 LEU A 25 0.943 7.646 0.180 1.00 0.00 C ATOM 414 CD2 LEU A 25 2.446 6.507 1.825 1.00 0.00 C ATOM 0 H LEU A 25 0.149 4.660 -0.245 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.606 4.693 2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.421 7.062 2.244 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.328 5.572 2.782 1.00 0.00 H new ATOM 0 HG LEU A 25 1.298 5.548 0.306 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.806 7.831 -0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.054 7.521 -0.438 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.802 8.492 0.852 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.293 6.704 1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.339 7.327 2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.617 5.578 2.368 1.00 0.00 H new ATOM 426 N VAL A 26 -2.045 6.762 -0.441 1.00 0.00 N ATOM 427 CA VAL A 26 -3.047 7.615 -1.059 1.00 0.00 C ATOM 428 C VAL A 26 -4.125 6.716 -1.618 1.00 0.00 C ATOM 429 O VAL A 26 -5.260 7.130 -1.856 1.00 0.00 O ATOM 430 CB VAL A 26 -2.482 8.478 -2.201 1.00 0.00 C ATOM 431 CG1 VAL A 26 -3.341 9.717 -2.405 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.033 8.864 -1.939 1.00 0.00 C ATOM 0 H VAL A 26 -1.201 6.619 -0.996 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.425 8.300 -0.301 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.506 7.884 -3.115 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.928 10.317 -3.216 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.358 9.417 -2.657 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.353 10.306 -1.488 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.664 9.473 -2.764 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.970 9.433 -1.011 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.426 7.963 -1.854 1.00 0.00 H new ATOM 442 N CYS A 27 -3.734 5.464 -1.811 1.00 0.00 N ATOM 443 CA CYS A 27 -4.605 4.448 -2.324 1.00 0.00 C ATOM 444 C CYS A 27 -5.751 4.221 -1.381 1.00 0.00 C ATOM 445 O CYS A 27 -6.913 4.206 -1.789 1.00 0.00 O ATOM 446 CB CYS A 27 -3.806 3.163 -2.562 1.00 0.00 C ATOM 447 SG CYS A 27 -4.385 1.688 -1.662 1.00 0.00 S ATOM 0 H CYS A 27 -2.790 5.134 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.025 4.771 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.819 2.942 -3.629 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.767 3.348 -2.288 1.00 0.00 H new ATOM 452 N ARG A 28 -5.429 4.049 -0.116 1.00 0.00 N ATOM 453 CA ARG A 28 -6.470 3.829 0.858 1.00 0.00 C ATOM 454 C ARG A 28 -7.265 5.110 1.034 1.00 0.00 C ATOM 455 O ARG A 28 -8.449 5.080 1.358 1.00 0.00 O ATOM 456 CB ARG A 28 -5.936 3.342 2.215 1.00 0.00 C ATOM 457 CG ARG A 28 -4.560 2.698 2.160 1.00 0.00 C ATOM 458 CD ARG A 28 -3.516 3.547 2.875 1.00 0.00 C ATOM 459 NE ARG A 28 -3.756 3.652 4.314 1.00 0.00 N ATOM 460 CZ ARG A 28 -4.370 4.682 4.900 1.00 0.00 C ATOM 461 NH1 ARG A 28 -4.810 5.708 4.182 1.00 0.00 N ATOM 462 NH2 ARG A 28 -4.535 4.689 6.216 1.00 0.00 N ATOM 0 H ARG A 28 -4.478 4.057 0.253 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.109 3.032 0.479 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.899 4.188 2.901 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.642 2.624 2.632 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.601 1.709 2.617 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.265 2.556 1.120 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.528 3.117 2.707 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.507 4.546 2.439 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.433 2.888 4.908 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.680 5.715 3.170 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.278 6.489 4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.193 3.909 6.777 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.004 5.475 6.667 1.00 0.00 H new ATOM 476 N LEU A 29 -6.603 6.242 0.803 1.00 0.00 N ATOM 477 CA LEU A 29 -7.260 7.535 0.923 1.00 0.00 C ATOM 478 C LEU A 29 -8.343 7.691 -0.140 1.00 0.00 C ATOM 479 O LEU A 29 -9.347 8.369 0.073 1.00 0.00 O ATOM 480 CB LEU A 29 -6.238 8.668 0.807 1.00 0.00 C ATOM 481 CG LEU A 29 -5.680 9.173 2.138 1.00 0.00 C ATOM 482 CD1 LEU A 29 -4.661 10.277 1.907 1.00 0.00 C ATOM 483 CD2 LEU A 29 -6.805 9.667 3.035 1.00 0.00 C ATOM 0 H LEU A 29 -5.620 6.287 0.534 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.730 7.588 1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.408 8.327 0.188 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.702 9.504 0.284 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.180 8.343 2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.276 10.623 2.866 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.839 9.893 1.303 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.137 11.108 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.389 10.023 3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.333 10.483 2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.500 8.850 3.230 1.00 0.00 H new ATOM 495 N VAL A 30 -8.125 7.058 -1.287 1.00 0.00 N ATOM 496 CA VAL A 30 -9.076 7.123 -2.395 1.00 0.00 C ATOM 497 C VAL A 30 -10.100 6.001 -2.339 1.00 0.00 C ATOM 498 O VAL A 30 -11.300 6.238 -2.471 1.00 0.00 O ATOM 499 CB VAL A 30 -8.354 7.078 -3.755 1.00 0.00 C ATOM 500 CG1 VAL A 30 -9.341 7.300 -4.892 1.00 0.00 C ATOM 501 CG2 VAL A 30 -7.238 8.111 -3.803 1.00 0.00 C ATOM 0 H VAL A 30 -7.297 6.493 -1.476 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.598 8.074 -2.292 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.910 6.090 -3.876 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.813 7.265 -5.845 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.102 6.520 -4.870 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -9.816 8.274 -4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.740 8.064 -4.771 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.657 9.107 -3.659 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.516 7.904 -3.013 1.00 0.00 H new ATOM 511 N LEU A 31 -9.625 4.782 -2.160 1.00 0.00 N ATOM 512 CA LEU A 31 -10.519 3.631 -2.106 1.00 0.00 C ATOM 513 C LEU A 31 -11.386 3.667 -0.857 1.00 0.00 C ATOM 514 O LEU A 31 -12.492 3.136 -0.852 1.00 0.00 O ATOM 515 CB LEU A 31 -9.750 2.311 -2.195 1.00 0.00 C ATOM 516 CG LEU A 31 -10.275 1.347 -3.265 1.00 0.00 C ATOM 517 CD1 LEU A 31 -10.141 1.960 -4.650 1.00 0.00 C ATOM 518 CD2 LEU A 31 -9.547 0.013 -3.205 1.00 0.00 C ATOM 0 H LEU A 31 -8.635 4.560 -2.050 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.173 3.691 -2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.702 2.528 -2.401 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.789 1.815 -1.225 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.331 1.167 -3.064 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.519 1.260 -5.396 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -10.716 2.885 -4.696 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.092 2.175 -4.853 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.940 -0.651 -3.975 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.482 0.172 -3.372 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.697 -0.440 -2.225 1.00 0.00 H new ATOM 530 N ARG A 32 -10.899 4.319 0.194 1.00 0.00 N ATOM 531 CA ARG A 32 -11.674 4.438 1.425 1.00 0.00 C ATOM 532 C ARG A 32 -13.028 5.040 1.090 1.00 0.00 C ATOM 533 O ARG A 32 -14.065 4.578 1.559 1.00 0.00 O ATOM 534 CB ARG A 32 -10.936 5.311 2.450 1.00 0.00 C ATOM 535 CG ARG A 32 -11.763 5.657 3.682 1.00 0.00 C ATOM 536 CD ARG A 32 -12.779 6.752 3.391 1.00 0.00 C ATOM 537 NE ARG A 32 -12.634 7.893 4.289 1.00 0.00 N ATOM 538 CZ ARG A 32 -13.646 8.664 4.682 1.00 0.00 C ATOM 539 NH1 ARG A 32 -14.882 8.424 4.259 1.00 0.00 N ATOM 540 NH2 ARG A 32 -13.422 9.684 5.499 1.00 0.00 N ATOM 0 H ARG A 32 -9.983 4.768 0.220 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.809 3.451 1.868 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.030 4.794 2.767 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.622 6.235 1.965 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.281 4.765 4.034 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.101 5.980 4.485 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.664 7.087 2.360 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.786 6.345 3.484 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.701 8.113 4.637 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -15.062 7.643 3.628 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.651 9.020 4.566 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.475 9.877 5.826 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.196 10.275 5.801 1.00 0.00 H new ATOM 554 N CYS A 33 -12.966 6.067 0.242 1.00 0.00 N ATOM 555 CA CYS A 33 -14.127 6.808 -0.267 1.00 0.00 C ATOM 556 C CYS A 33 -15.384 6.677 0.608 1.00 0.00 C ATOM 557 O CYS A 33 -15.320 6.255 1.761 1.00 0.00 O ATOM 558 CB CYS A 33 -14.389 6.377 -1.725 1.00 0.00 C ATOM 559 SG CYS A 33 -15.735 5.162 -1.989 1.00 0.00 S ATOM 0 H CYS A 33 -12.081 6.419 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 33 -13.886 7.871 -0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.615 7.269 -2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.467 5.958 -2.128 1.00 0.00 H new ATOM 564 N SER A 34 -16.528 7.067 0.052 1.00 0.00 N ATOM 565 CA SER A 34 -17.791 7.005 0.776 1.00 0.00 C ATOM 566 C SER A 34 -17.726 7.827 2.060 1.00 0.00 C ATOM 567 O SER A 34 -18.468 7.499 3.009 1.00 0.00 O ATOM 568 CB SER A 34 -18.144 5.551 1.101 1.00 0.00 C ATOM 569 OG SER A 34 -19.490 5.265 0.760 1.00 0.00 O ATOM 570 OXT SER A 34 -16.936 8.792 2.103 1.00 0.00 O ATOM 0 H SER A 34 -16.605 7.429 -0.898 1.00 0.00 H new ATOM 0 HA SER A 34 -18.568 7.427 0.139 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.478 4.881 0.557 1.00 0.00 H new ATOM 0 HB3 SER A 34 -17.987 5.364 2.163 1.00 0.00 H new ATOM 0 HG SER A 34 -19.691 4.330 0.976 1.00 0.00 H new