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 Set 1.1: A 9 LYS NZ :NH3+ 179:sc= 0 (180deg=0) USER MOD Set 1.2: A 12 GLN :FLIP amide:sc= -0.0386 F(o=-0.67,f=-0.039) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -179:sc= -3.97! (180deg=-4.01!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 153:sc= -0.375 (180deg=-1.4!) USER MOD Single : A 24 GLN : amide:sc= -7.22! C(o=-7.2!,f=-13!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -14.929 -0.124 -2.974 1.00 0.00 N ATOM 2 CA CYS A 1 -13.917 0.889 -2.569 1.00 0.00 C ATOM 3 C CYS A 1 -13.416 0.622 -1.147 1.00 0.00 C ATOM 4 O CYS A 1 -13.579 1.453 -0.254 1.00 0.00 O ATOM 5 CB CYS A 1 -14.559 2.282 -2.668 1.00 0.00 C ATOM 6 SG CYS A 1 -13.702 3.427 -3.804 1.00 0.00 S ATOM 0 H1 CYS A 1 -15.254 0.077 -3.941 1.00 0.00 H new ATOM 0 H2 CYS A 1 -14.503 -1.072 -2.942 1.00 0.00 H new ATOM 0 H3 CYS A 1 -15.738 -0.086 -2.322 1.00 0.00 H new ATOM 0 HA CYS A 1 -13.054 0.832 -3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -15.593 2.170 -2.995 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -14.586 2.728 -1.674 1.00 0.00 H new ATOM 13 N TRP A 2 -12.814 -0.549 -0.940 1.00 0.00 N ATOM 14 CA TRP A 2 -12.304 -0.916 0.383 1.00 0.00 C ATOM 15 C TRP A 2 -11.333 -2.106 0.328 1.00 0.00 C ATOM 16 O TRP A 2 -11.014 -2.698 1.358 1.00 0.00 O ATOM 17 CB TRP A 2 -13.468 -1.238 1.328 1.00 0.00 C ATOM 18 CG TRP A 2 -14.622 -1.918 0.655 1.00 0.00 C ATOM 19 CD1 TRP A 2 -14.577 -3.069 -0.078 1.00 0.00 C ATOM 20 CD2 TRP A 2 -15.991 -1.492 0.652 1.00 0.00 C ATOM 21 NE1 TRP A 2 -15.833 -3.386 -0.534 1.00 0.00 N ATOM 22 CE2 TRP A 2 -16.718 -2.435 -0.100 1.00 0.00 C ATOM 23 CE3 TRP A 2 -16.675 -0.408 1.212 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -18.090 -2.326 -0.306 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -18.038 -0.301 1.007 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.733 -1.256 0.254 1.00 0.00 C ATOM 0 H TRP A 2 -12.668 -1.254 -1.663 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.748 -0.058 0.761 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.104 -1.874 2.135 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.819 -0.313 1.785 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.684 -3.646 -0.271 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.069 -4.198 -1.104 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.147 0.333 1.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.628 -3.060 -0.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.576 0.532 1.434 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.798 -1.145 0.113 1.00 0.00 H new ATOM 37 N LEU A 3 -10.857 -2.443 -0.870 1.00 0.00 N ATOM 38 CA LEU A 3 -9.915 -3.550 -1.046 1.00 0.00 C ATOM 39 C LEU A 3 -8.468 -3.068 -0.936 1.00 0.00 C ATOM 40 O LEU A 3 -7.525 -3.849 -1.091 1.00 0.00 O ATOM 41 CB LEU A 3 -10.140 -4.221 -2.402 1.00 0.00 C ATOM 42 CG LEU A 3 -11.601 -4.519 -2.743 1.00 0.00 C ATOM 43 CD1 LEU A 3 -11.705 -5.183 -4.107 1.00 0.00 C ATOM 44 CD2 LEU A 3 -12.227 -5.398 -1.671 1.00 0.00 C ATOM 0 H LEU A 3 -11.108 -1.965 -1.735 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.093 -4.274 -0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.725 -3.581 -3.180 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.580 -5.156 -2.425 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.147 -3.577 -2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.751 -5.388 -4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.293 -4.519 -4.867 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.146 -6.118 -4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.267 -5.601 -1.928 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.679 -6.338 -1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.184 -4.886 -0.710 1.00 0.00 H new ATOM 56 N CYS A 4 -8.296 -1.774 -0.688 1.00 0.00 N ATOM 57 CA CYS A 4 -6.970 -1.184 -0.581 1.00 0.00 C ATOM 58 C CYS A 4 -6.130 -1.904 0.463 1.00 0.00 C ATOM 59 O CYS A 4 -5.007 -2.307 0.183 1.00 0.00 O ATOM 60 CB CYS A 4 -7.073 0.304 -0.262 1.00 0.00 C ATOM 61 SG CYS A 4 -6.337 1.364 -1.543 1.00 0.00 S ATOM 0 H CYS A 4 -9.062 -1.113 -0.557 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.471 -1.297 -1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.123 0.571 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.580 0.500 0.690 1.00 0.00 H new ATOM 66 N ARG A 5 -6.683 -2.064 1.663 1.00 0.00 N ATOM 67 CA ARG A 5 -5.986 -2.755 2.751 1.00 0.00 C ATOM 68 C ARG A 5 -5.130 -3.912 2.215 1.00 0.00 C ATOM 69 O ARG A 5 -3.935 -4.002 2.498 1.00 0.00 O ATOM 70 CB ARG A 5 -6.998 -3.286 3.773 1.00 0.00 C ATOM 71 CG ARG A 5 -8.023 -4.242 3.182 1.00 0.00 C ATOM 72 CD ARG A 5 -9.278 -4.317 4.038 1.00 0.00 C ATOM 73 NE ARG A 5 -10.464 -4.632 3.244 1.00 0.00 N ATOM 74 CZ ARG A 5 -11.592 -5.120 3.755 1.00 0.00 C ATOM 75 NH1 ARG A 5 -11.693 -5.358 5.058 1.00 0.00 N ATOM 76 NH2 ARG A 5 -12.622 -5.374 2.958 1.00 0.00 N ATOM 0 H ARG A 5 -7.613 -1.725 1.909 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.325 -2.037 3.237 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.460 -3.794 4.573 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.520 -2.443 4.226 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.287 -3.916 2.176 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.584 -5.236 3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.146 -5.076 4.809 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.426 -3.366 4.549 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.425 -4.468 2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.903 -5.167 5.674 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.561 -5.732 5.442 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.548 -5.195 1.957 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.488 -5.748 3.347 1.00 0.00 H new ATOM 90 N ALA A 6 -5.750 -4.785 1.424 1.00 0.00 N ATOM 91 CA ALA A 6 -5.046 -5.922 0.839 1.00 0.00 C ATOM 92 C ALA A 6 -3.983 -5.459 -0.150 1.00 0.00 C ATOM 93 O ALA A 6 -2.933 -6.087 -0.289 1.00 0.00 O ATOM 94 CB ALA A 6 -6.033 -6.860 0.157 1.00 0.00 C ATOM 0 H ALA A 6 -6.737 -4.726 1.174 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.546 -6.461 1.643 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.494 -7.703 -0.275 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.753 -7.226 0.889 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.559 -6.323 -0.632 1.00 0.00 H new ATOM 100 N LEU A 7 -4.259 -4.350 -0.829 1.00 0.00 N ATOM 101 CA LEU A 7 -3.329 -3.793 -1.800 1.00 0.00 C ATOM 102 C LEU A 7 -2.155 -3.116 -1.102 1.00 0.00 C ATOM 103 O LEU A 7 -1.014 -3.186 -1.567 1.00 0.00 O ATOM 104 CB LEU A 7 -4.048 -2.785 -2.701 1.00 0.00 C ATOM 105 CG LEU A 7 -3.148 -2.043 -3.697 1.00 0.00 C ATOM 106 CD1 LEU A 7 -3.725 -2.123 -5.102 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.968 -0.591 -3.276 1.00 0.00 C ATOM 0 H LEU A 7 -5.123 -3.819 -0.723 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.945 -4.611 -2.410 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.825 -3.309 -3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.548 -2.050 -2.070 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.170 -2.524 -3.699 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.072 -1.591 -5.794 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.801 -3.167 -5.405 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.716 -1.668 -5.115 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.327 -0.081 -3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.940 -0.099 -3.243 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.508 -0.553 -2.288 1.00 0.00 H new ATOM 119 N ILE A 8 -2.427 -2.464 0.021 1.00 0.00 N ATOM 120 CA ILE A 8 -1.373 -1.796 0.751 1.00 0.00 C ATOM 121 C ILE A 8 -0.403 -2.827 1.312 1.00 0.00 C ATOM 122 O ILE A 8 0.778 -2.545 1.532 1.00 0.00 O ATOM 123 CB ILE A 8 -1.919 -0.868 1.855 1.00 0.00 C ATOM 124 CG1 ILE A 8 -2.675 -1.669 2.911 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.826 0.199 1.241 1.00 0.00 C ATOM 126 CD1 ILE A 8 -2.776 -0.962 4.247 1.00 0.00 C ATOM 0 H ILE A 8 -3.355 -2.387 0.436 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.837 -1.151 0.055 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.077 -0.376 2.343 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.679 -1.882 2.544 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.178 -2.628 3.053 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.207 0.850 2.028 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.257 0.791 0.524 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.661 -0.282 0.732 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.326 -1.589 4.950 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.775 -0.773 4.635 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.300 -0.015 4.119 1.00 0.00 H new ATOM 138 N LYS A 9 -0.883 -4.056 1.477 1.00 0.00 N ATOM 139 CA LYS A 9 -0.011 -5.120 1.925 1.00 0.00 C ATOM 140 C LYS A 9 0.849 -5.515 0.768 1.00 0.00 C ATOM 141 O LYS A 9 2.027 -5.834 0.921 1.00 0.00 O ATOM 142 CB LYS A 9 -0.726 -6.367 2.421 1.00 0.00 C ATOM 143 CG LYS A 9 -2.220 -6.258 2.476 1.00 0.00 C ATOM 144 CD LYS A 9 -2.683 -5.940 3.885 1.00 0.00 C ATOM 145 CE LYS A 9 -2.104 -4.634 4.407 1.00 0.00 C ATOM 146 NZ LYS A 9 -1.487 -4.806 5.752 1.00 0.00 N ATOM 0 H LYS A 9 -1.851 -4.330 1.310 1.00 0.00 H new ATOM 0 HA LYS A 9 0.547 -4.728 2.775 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.461 -7.202 1.773 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.357 -6.608 3.418 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.558 -5.479 1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.670 -7.193 2.142 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.771 -5.884 3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.395 -6.753 4.551 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.355 -4.262 3.708 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.891 -3.882 4.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.088 -3.900 6.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.211 -5.121 6.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.731 -5.518 5.698 1.00 0.00 H new ATOM 160 N ARG A 10 0.249 -5.458 -0.418 1.00 0.00 N ATOM 161 CA ARG A 10 0.971 -5.773 -1.616 1.00 0.00 C ATOM 162 C ARG A 10 2.197 -4.888 -1.639 1.00 0.00 C ATOM 163 O ARG A 10 3.240 -5.237 -2.194 1.00 0.00 O ATOM 164 CB ARG A 10 0.123 -5.547 -2.871 1.00 0.00 C ATOM 165 CG ARG A 10 -1.158 -6.363 -2.903 1.00 0.00 C ATOM 166 CD ARG A 10 -0.871 -7.848 -2.779 1.00 0.00 C ATOM 167 NE ARG A 10 -1.437 -8.421 -1.557 1.00 0.00 N ATOM 168 CZ ARG A 10 -1.368 -9.716 -1.252 1.00 0.00 C ATOM 169 NH1 ARG A 10 -0.766 -10.565 -2.074 1.00 0.00 N ATOM 170 NH2 ARG A 10 -1.903 -10.165 -0.122 1.00 0.00 N ATOM 0 H ARG A 10 -0.727 -5.198 -0.560 1.00 0.00 H new ATOM 0 HA ARG A 10 1.244 -6.828 -1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.130 -4.489 -2.941 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.720 -5.791 -3.750 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.812 -6.048 -2.090 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.691 -6.170 -3.834 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.279 -8.369 -3.645 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.207 -8.010 -2.789 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.909 -7.796 -0.904 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.354 -10.227 -2.944 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.715 -11.556 -1.837 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.368 -9.518 0.515 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.849 -11.157 0.109 1.00 0.00 H new ATOM 184 N ILE A 11 2.062 -3.745 -0.967 1.00 0.00 N ATOM 185 CA ILE A 11 3.157 -2.814 -0.851 1.00 0.00 C ATOM 186 C ILE A 11 4.227 -3.444 0.020 1.00 0.00 C ATOM 187 O ILE A 11 5.393 -3.499 -0.358 1.00 0.00 O ATOM 188 CB ILE A 11 2.724 -1.457 -0.262 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.601 -0.411 -1.375 1.00 0.00 C ATOM 190 CG2 ILE A 11 3.707 -1.003 0.811 1.00 0.00 C ATOM 191 CD1 ILE A 11 3.928 0.080 -1.912 1.00 0.00 C ATOM 0 H ILE A 11 1.204 -3.452 -0.500 1.00 0.00 H new ATOM 0 HA ILE A 11 3.539 -2.608 -1.851 1.00 0.00 H new ATOM 0 HB ILE A 11 1.746 -1.573 0.206 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.024 -0.836 -2.196 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.037 0.441 -0.997 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.386 -0.043 1.216 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.739 -1.742 1.611 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.700 -0.898 0.374 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.753 0.817 -2.696 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.500 0.537 -1.105 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.488 -0.760 -2.323 1.00 0.00 H new ATOM 203 N GLN A 12 3.824 -3.977 1.174 1.00 0.00 N ATOM 204 CA GLN A 12 4.799 -4.660 2.029 1.00 0.00 C ATOM 205 C GLN A 12 5.405 -5.761 1.216 1.00 0.00 C ATOM 206 O GLN A 12 6.607 -6.022 1.276 1.00 0.00 O ATOM 207 CB GLN A 12 4.190 -5.305 3.271 1.00 0.00 C ATOM 208 CG GLN A 12 2.770 -4.929 3.548 1.00 0.00 C ATOM 209 CD GLN A 12 2.670 -3.886 4.637 1.00 0.00 C ATOM 210 OE1 GLN A 12 3.650 -2.980 4.663 1.00 0.00 O flip ATOM 211 NE2 GLN A 12 1.738 -3.889 5.441 1.00 0.00 N flip ATOM 0 H GLN A 12 2.868 -3.953 1.530 1.00 0.00 H new ATOM 0 HA GLN A 12 5.514 -3.910 2.368 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.249 -6.388 3.165 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.796 -5.036 4.136 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.310 -4.548 2.636 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.209 -5.816 3.841 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.013 -4.604 5.379 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.691 -3.177 6.170 1.00 0.00 H new ATOM 220 N ALA A 13 4.541 -6.403 0.437 1.00 0.00 N ATOM 221 CA ALA A 13 4.973 -7.471 -0.409 1.00 0.00 C ATOM 222 C ALA A 13 6.199 -7.009 -1.183 1.00 0.00 C ATOM 223 O ALA A 13 7.112 -7.781 -1.476 1.00 0.00 O ATOM 224 CB ALA A 13 3.863 -7.921 -1.348 1.00 0.00 C ATOM 0 H ALA A 13 3.544 -6.192 0.385 1.00 0.00 H new ATOM 0 HA ALA A 13 5.232 -8.336 0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.226 -8.734 -1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.010 -8.267 -0.764 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.557 -7.085 -1.977 1.00 0.00 H new ATOM 230 N MET A 14 6.207 -5.704 -1.467 1.00 0.00 N ATOM 231 CA MET A 14 7.310 -5.064 -2.159 1.00 0.00 C ATOM 232 C MET A 14 8.596 -5.268 -1.368 1.00 0.00 C ATOM 233 O MET A 14 9.583 -5.752 -1.915 1.00 0.00 O ATOM 234 CB MET A 14 7.031 -3.567 -2.336 1.00 0.00 C ATOM 235 CG MET A 14 7.606 -2.973 -3.610 1.00 0.00 C ATOM 236 SD MET A 14 9.109 -2.017 -3.323 1.00 0.00 S ATOM 237 CE MET A 14 8.482 -0.694 -2.286 1.00 0.00 C ATOM 0 H MET A 14 5.447 -5.069 -1.221 1.00 0.00 H new ATOM 0 HA MET A 14 7.420 -5.514 -3.146 1.00 0.00 H new ATOM 0 HB2 MET A 14 5.953 -3.406 -2.328 1.00 0.00 H new ATOM 0 HB3 MET A 14 7.440 -3.029 -1.481 1.00 0.00 H new ATOM 0 HG2 MET A 14 7.821 -3.776 -4.314 1.00 0.00 H new ATOM 0 HG3 MET A 14 6.857 -2.332 -4.076 1.00 0.00 H new ATOM 0 HE1 MET A 14 9.293 -0.009 -2.040 1.00 0.00 H new ATOM 0 HE2 MET A 14 7.700 -0.153 -2.819 1.00 0.00 H new ATOM 0 HE3 MET A 14 8.071 -1.115 -1.368 1.00 0.00 H new ATOM 247 N ILE A 15 8.573 -4.921 -0.066 1.00 0.00 N ATOM 248 CA ILE A 15 9.749 -5.099 0.794 1.00 0.00 C ATOM 249 C ILE A 15 9.586 -4.399 2.138 1.00 0.00 C ATOM 250 O ILE A 15 8.950 -3.350 2.236 1.00 0.00 O ATOM 251 CB ILE A 15 11.066 -4.594 0.153 1.00 0.00 C ATOM 252 CG1 ILE A 15 10.826 -3.356 -0.717 1.00 0.00 C ATOM 253 CG2 ILE A 15 11.730 -5.702 -0.649 1.00 0.00 C ATOM 254 CD1 ILE A 15 10.077 -2.251 -0.004 1.00 0.00 C ATOM 0 H ILE A 15 7.761 -4.521 0.404 1.00 0.00 H new ATOM 0 HA ILE A 15 9.818 -6.178 0.934 1.00 0.00 H new ATOM 0 HB ILE A 15 11.740 -4.302 0.959 1.00 0.00 H new ATOM 0 HG12 ILE A 15 11.787 -2.971 -1.059 1.00 0.00 H new ATOM 0 HG13 ILE A 15 10.266 -3.649 -1.605 1.00 0.00 H new ATOM 0 HG21 ILE A 15 12.653 -5.328 -1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 15 11.957 -6.541 0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 15 11.057 -6.032 -1.440 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.943 -1.407 -0.680 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.102 -2.619 0.314 1.00 0.00 H new ATOM 0 HD13 ILE A 15 10.646 -1.930 0.869 1.00 0.00 H new ATOM 266 N PRO A 16 10.181 -4.977 3.193 1.00 0.00 N ATOM 267 CA PRO A 16 10.133 -4.424 4.538 1.00 0.00 C ATOM 268 C PRO A 16 11.271 -3.435 4.789 1.00 0.00 C ATOM 269 O PRO A 16 11.053 -2.350 5.329 1.00 0.00 O ATOM 270 CB PRO A 16 10.288 -5.667 5.407 1.00 0.00 C ATOM 271 CG PRO A 16 11.148 -6.593 4.607 1.00 0.00 C ATOM 272 CD PRO A 16 10.965 -6.224 3.151 1.00 0.00 C ATOM 0 HA PRO A 16 9.223 -3.857 4.735 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.752 -5.425 6.363 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.320 -6.118 5.627 1.00 0.00 H new ATOM 0 HG2 PRO A 16 12.193 -6.497 4.900 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.862 -7.630 4.780 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.924 -6.076 2.654 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.440 -7.007 2.604 1.00 0.00 H new ATOM 280 N LYS A 17 12.487 -3.810 4.383 1.00 0.00 N ATOM 281 CA LYS A 17 13.653 -2.947 4.555 1.00 0.00 C ATOM 282 C LYS A 17 13.531 -1.706 3.678 1.00 0.00 C ATOM 283 O LYS A 17 14.055 -0.643 4.010 1.00 0.00 O ATOM 284 CB LYS A 17 14.940 -3.709 4.216 1.00 0.00 C ATOM 285 CG LYS A 17 15.542 -4.449 5.402 1.00 0.00 C ATOM 286 CD LYS A 17 17.054 -4.580 5.274 1.00 0.00 C ATOM 287 CE LYS A 17 17.777 -3.924 6.442 1.00 0.00 C ATOM 288 NZ LYS A 17 18.357 -4.931 7.374 1.00 0.00 N ATOM 0 H LYS A 17 12.687 -4.704 3.934 1.00 0.00 H new ATOM 0 HA LYS A 17 13.698 -2.635 5.598 1.00 0.00 H new ATOM 0 HB2 LYS A 17 14.730 -4.425 3.421 1.00 0.00 H new ATOM 0 HB3 LYS A 17 15.676 -3.006 3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.299 -3.919 6.323 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.096 -5.441 5.477 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.325 -5.635 5.224 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.381 -4.123 4.340 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.571 -3.281 6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.082 -3.284 6.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.840 -4.443 8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.597 -5.528 7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.040 -5.525 6.862 1.00 0.00 H new ATOM 302 N GLY A 18 12.828 -1.855 2.562 1.00 0.00 N ATOM 303 CA GLY A 18 12.632 -0.746 1.648 1.00 0.00 C ATOM 304 C GLY A 18 11.643 0.271 2.188 1.00 0.00 C ATOM 305 O GLY A 18 10.500 -0.071 2.493 1.00 0.00 O ATOM 0 H GLY A 18 12.388 -2.729 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.588 -0.257 1.461 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.275 -1.125 0.690 1.00 0.00 H new ATOM 309 N GLY A 19 12.080 1.522 2.314 1.00 0.00 N ATOM 310 CA GLY A 19 11.206 2.561 2.830 1.00 0.00 C ATOM 311 C GLY A 19 11.416 3.906 2.154 1.00 0.00 C ATOM 312 O GLY A 19 12.546 4.379 2.032 1.00 0.00 O ATOM 0 H GLY A 19 13.020 1.833 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.169 2.253 2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.373 2.669 3.902 1.00 0.00 H new ATOM 316 N ARG A 20 10.317 4.522 1.721 1.00 0.00 N ATOM 317 CA ARG A 20 10.362 5.824 1.059 1.00 0.00 C ATOM 318 C ARG A 20 8.973 6.203 0.544 1.00 0.00 C ATOM 319 O ARG A 20 8.745 6.282 -0.664 1.00 0.00 O ATOM 320 CB ARG A 20 11.372 5.812 -0.096 1.00 0.00 C ATOM 321 CG ARG A 20 12.560 6.736 0.127 1.00 0.00 C ATOM 322 CD ARG A 20 13.479 6.771 -1.085 1.00 0.00 C ATOM 323 NE ARG A 20 14.656 5.921 -0.908 1.00 0.00 N ATOM 324 CZ ARG A 20 15.700 5.918 -1.734 1.00 0.00 C ATOM 325 NH1 ARG A 20 15.724 6.721 -2.791 1.00 0.00 N ATOM 326 NH2 ARG A 20 16.727 5.112 -1.502 1.00 0.00 N ATOM 0 H ARG A 20 9.378 4.136 1.818 1.00 0.00 H new ATOM 0 HA ARG A 20 10.683 6.569 1.787 1.00 0.00 H new ATOM 0 HB2 ARG A 20 11.735 4.794 -0.240 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.864 6.102 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.203 7.743 0.342 1.00 0.00 H new ATOM 0 HG3 ARG A 20 13.121 6.403 1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.927 6.446 -1.967 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.798 7.797 -1.268 1.00 0.00 H new ATOM 0 HE ARG A 20 14.678 5.293 -0.104 1.00 0.00 H new ATOM 0 HH11 ARG A 20 14.939 7.346 -2.975 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.527 6.713 -3.419 1.00 0.00 H new ATOM 0 HH21 ARG A 20 16.717 4.494 -0.691 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.527 5.110 -2.135 1.00 0.00 H new ATOM 340 N MET A 21 8.041 6.421 1.471 1.00 0.00 N ATOM 341 CA MET A 21 6.670 6.772 1.111 1.00 0.00 C ATOM 342 C MET A 21 6.017 5.632 0.352 1.00 0.00 C ATOM 343 O MET A 21 6.699 4.726 -0.127 1.00 0.00 O ATOM 344 CB MET A 21 6.635 8.031 0.234 1.00 0.00 C ATOM 345 CG MET A 21 5.861 7.837 -1.070 1.00 0.00 C ATOM 346 SD MET A 21 5.943 9.273 -2.158 1.00 0.00 S ATOM 347 CE MET A 21 7.703 9.601 -2.156 1.00 0.00 C ATOM 0 H MET A 21 8.211 6.361 2.475 1.00 0.00 H new ATOM 0 HA MET A 21 6.126 6.964 2.036 1.00 0.00 H new ATOM 0 HB2 MET A 21 6.183 8.847 0.799 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.656 8.332 0.001 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.256 6.967 -1.595 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.818 7.623 -0.838 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.982 10.096 -3.086 1.00 0.00 H new ATOM 0 HE2 MET A 21 7.952 10.246 -1.313 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.248 8.661 -2.067 1.00 0.00 H new ATOM 357 N LEU A 22 4.698 5.697 0.205 1.00 0.00 N ATOM 358 CA LEU A 22 3.993 4.682 -0.533 1.00 0.00 C ATOM 359 C LEU A 22 2.673 5.197 -1.095 1.00 0.00 C ATOM 360 O LEU A 22 2.344 6.378 -0.972 1.00 0.00 O ATOM 361 CB LEU A 22 3.752 3.452 0.321 1.00 0.00 C ATOM 362 CG LEU A 22 4.637 3.293 1.565 1.00 0.00 C ATOM 363 CD1 LEU A 22 3.880 2.564 2.664 1.00 0.00 C ATOM 364 CD2 LEU A 22 5.923 2.555 1.217 1.00 0.00 C ATOM 0 H LEU A 22 4.110 6.438 0.587 1.00 0.00 H new ATOM 0 HA LEU A 22 4.629 4.406 -1.374 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.711 3.460 0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.885 2.571 -0.306 1.00 0.00 H new ATOM 0 HG LEU A 22 4.902 4.285 1.930 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.521 2.459 3.539 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.990 3.133 2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.586 1.576 2.309 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.537 2.452 2.112 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.681 1.566 0.827 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.473 3.118 0.462 1.00 0.00 H new ATOM 376 N PRO A 23 1.904 4.301 -1.733 1.00 0.00 N ATOM 377 CA PRO A 23 0.631 4.615 -2.331 1.00 0.00 C ATOM 378 C PRO A 23 -0.519 4.396 -1.384 1.00 0.00 C ATOM 379 O PRO A 23 -1.547 5.027 -1.509 1.00 0.00 O ATOM 380 CB PRO A 23 0.567 3.635 -3.485 1.00 0.00 C ATOM 381 CG PRO A 23 1.313 2.432 -3.022 1.00 0.00 C ATOM 382 CD PRO A 23 2.222 2.884 -1.911 1.00 0.00 C ATOM 0 HA PRO A 23 0.551 5.662 -2.624 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.465 3.386 -3.733 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.018 4.056 -4.384 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.626 1.663 -2.670 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.888 1.996 -3.839 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.043 2.319 -0.996 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.270 2.742 -2.173 1.00 0.00 H new ATOM 390 N GLN A 24 -0.326 3.502 -0.424 1.00 0.00 N ATOM 391 CA GLN A 24 -1.356 3.197 0.566 1.00 0.00 C ATOM 392 C GLN A 24 -1.991 4.470 1.097 1.00 0.00 C ATOM 393 O GLN A 24 -3.092 4.440 1.648 1.00 0.00 O ATOM 394 CB GLN A 24 -0.773 2.376 1.722 1.00 0.00 C ATOM 395 CG GLN A 24 0.626 2.794 2.141 1.00 0.00 C ATOM 396 CD GLN A 24 0.740 4.277 2.433 1.00 0.00 C ATOM 397 OE1 GLN A 24 1.643 4.950 1.937 1.00 0.00 O ATOM 398 NE2 GLN A 24 -0.175 4.795 3.246 1.00 0.00 N ATOM 0 H GLN A 24 0.538 2.972 -0.308 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.128 2.605 0.073 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.437 2.458 2.582 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.755 1.325 1.433 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.917 2.232 3.028 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.330 2.530 1.352 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.907 4.200 3.635 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.146 5.787 3.481 1.00 0.00 H new ATOM 407 N LEU A 25 -1.305 5.594 0.916 1.00 0.00 N ATOM 408 CA LEU A 25 -1.852 6.866 1.380 1.00 0.00 C ATOM 409 C LEU A 25 -2.822 7.452 0.361 1.00 0.00 C ATOM 410 O LEU A 25 -3.898 7.935 0.720 1.00 0.00 O ATOM 411 CB LEU A 25 -0.749 7.878 1.728 1.00 0.00 C ATOM 412 CG LEU A 25 0.555 7.745 0.939 1.00 0.00 C ATOM 413 CD1 LEU A 25 0.355 8.184 -0.502 1.00 0.00 C ATOM 414 CD2 LEU A 25 1.660 8.559 1.598 1.00 0.00 C ATOM 0 H LEU A 25 -0.393 5.653 0.464 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.402 6.658 2.298 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.143 8.883 1.574 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.520 7.785 2.790 1.00 0.00 H new ATOM 0 HG LEU A 25 0.852 6.696 0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.293 8.082 -1.047 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.406 7.560 -0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.034 9.225 -0.524 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.581 8.454 1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.370 9.609 1.628 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.822 8.198 2.614 1.00 0.00 H new ATOM 426 N VAL A 26 -2.476 7.352 -0.911 1.00 0.00 N ATOM 427 CA VAL A 26 -3.366 7.825 -1.967 1.00 0.00 C ATOM 428 C VAL A 26 -4.384 6.739 -2.236 1.00 0.00 C ATOM 429 O VAL A 26 -5.521 6.994 -2.628 1.00 0.00 O ATOM 430 CB VAL A 26 -2.641 8.166 -3.292 1.00 0.00 C ATOM 431 CG1 VAL A 26 -2.548 9.673 -3.481 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.260 7.530 -3.367 1.00 0.00 C ATOM 0 H VAL A 26 -1.597 6.953 -1.239 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.822 8.751 -1.617 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.236 7.747 -4.104 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.035 9.891 -4.418 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.551 10.099 -3.509 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.991 10.110 -2.652 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.788 7.796 -4.313 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.647 7.892 -2.541 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.354 6.446 -3.300 1.00 0.00 H new ATOM 442 N CYS A 27 -3.941 5.516 -1.990 1.00 0.00 N ATOM 443 CA CYS A 27 -4.747 4.338 -2.155 1.00 0.00 C ATOM 444 C CYS A 27 -5.879 4.347 -1.174 1.00 0.00 C ATOM 445 O CYS A 27 -7.042 4.192 -1.542 1.00 0.00 O ATOM 446 CB CYS A 27 -3.879 3.090 -1.964 1.00 0.00 C ATOM 447 SG CYS A 27 -4.517 1.850 -0.788 1.00 0.00 S ATOM 0 H CYS A 27 -2.994 5.321 -1.665 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.165 4.325 -3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.748 2.610 -2.934 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.891 3.406 -1.629 1.00 0.00 H new ATOM 452 N ARG A 28 -5.533 4.511 0.080 1.00 0.00 N ATOM 453 CA ARG A 28 -6.535 4.513 1.106 1.00 0.00 C ATOM 454 C ARG A 28 -7.404 5.760 0.998 1.00 0.00 C ATOM 455 O ARG A 28 -8.550 5.771 1.446 1.00 0.00 O ATOM 456 CB ARG A 28 -5.898 4.410 2.490 1.00 0.00 C ATOM 457 CG ARG A 28 -5.433 3.001 2.845 1.00 0.00 C ATOM 458 CD ARG A 28 -4.608 2.991 4.127 1.00 0.00 C ATOM 459 NE ARG A 28 -3.731 4.160 4.231 1.00 0.00 N ATOM 460 CZ ARG A 28 -3.426 4.768 5.379 1.00 0.00 C ATOM 461 NH1 ARG A 28 -3.887 4.302 6.535 1.00 0.00 N ATOM 462 NH2 ARG A 28 -2.644 5.839 5.373 1.00 0.00 N ATOM 0 H ARG A 28 -4.576 4.643 0.407 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.171 3.639 0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.046 5.088 2.540 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.617 4.746 3.238 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.299 2.350 2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.839 2.596 2.026 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.277 2.963 4.987 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.006 2.083 4.162 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.328 4.533 3.371 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.480 3.472 6.550 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.648 4.774 7.407 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.276 6.197 4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.410 6.305 6.250 1.00 0.00 H new ATOM 476 N LEU A 29 -6.851 6.809 0.393 1.00 0.00 N ATOM 477 CA LEU A 29 -7.578 8.060 0.224 1.00 0.00 C ATOM 478 C LEU A 29 -8.492 8.009 -0.996 1.00 0.00 C ATOM 479 O LEU A 29 -9.544 8.650 -1.023 1.00 0.00 O ATOM 480 CB LEU A 29 -6.596 9.227 0.094 1.00 0.00 C ATOM 481 CG LEU A 29 -6.175 9.870 1.418 1.00 0.00 C ATOM 482 CD1 LEU A 29 -4.943 10.741 1.225 1.00 0.00 C ATOM 483 CD2 LEU A 29 -7.319 10.688 1.994 1.00 0.00 C ATOM 0 H LEU A 29 -5.904 6.815 0.013 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.200 8.209 1.107 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.703 8.874 -0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.047 9.993 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.925 9.076 2.122 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.661 11.188 2.178 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.120 10.130 0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.164 11.529 0.505 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.006 11.139 2.935 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.596 11.473 1.290 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.177 10.040 2.171 1.00 0.00 H new ATOM 495 N VAL A 30 -8.083 7.251 -2.002 1.00 0.00 N ATOM 496 CA VAL A 30 -8.859 7.119 -3.232 1.00 0.00 C ATOM 497 C VAL A 30 -9.840 5.960 -3.157 1.00 0.00 C ATOM 498 O VAL A 30 -10.876 5.970 -3.824 1.00 0.00 O ATOM 499 CB VAL A 30 -7.938 6.934 -4.456 1.00 0.00 C ATOM 500 CG1 VAL A 30 -8.752 6.727 -5.727 1.00 0.00 C ATOM 501 CG2 VAL A 30 -7.011 8.131 -4.603 1.00 0.00 C ATOM 0 H VAL A 30 -7.215 6.715 -1.993 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.423 8.044 -3.347 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.334 6.041 -4.297 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.078 6.599 -6.574 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.373 5.838 -5.620 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -9.388 7.596 -5.897 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.367 7.988 -5.470 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.604 9.036 -4.737 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.398 8.228 -3.707 1.00 0.00 H new ATOM 511 N LEU A 31 -9.522 4.964 -2.345 1.00 0.00 N ATOM 512 CA LEU A 31 -10.400 3.814 -2.201 1.00 0.00 C ATOM 513 C LEU A 31 -11.441 4.059 -1.119 1.00 0.00 C ATOM 514 O LEU A 31 -12.517 3.463 -1.140 1.00 0.00 O ATOM 515 CB LEU A 31 -9.609 2.540 -1.924 1.00 0.00 C ATOM 516 CG LEU A 31 -9.740 1.485 -3.022 1.00 0.00 C ATOM 517 CD1 LEU A 31 -8.645 1.651 -4.065 1.00 0.00 C ATOM 518 CD2 LEU A 31 -9.704 0.090 -2.430 1.00 0.00 C ATOM 0 H LEU A 31 -8.672 4.928 -1.782 1.00 0.00 H new ATOM 0 HA LEU A 31 -10.923 3.675 -3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.556 2.796 -1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.945 2.112 -0.979 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.703 1.625 -3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.759 0.889 -4.836 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.721 2.640 -4.518 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.670 1.543 -3.589 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.799 -0.646 -3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.759 -0.060 -1.908 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.529 -0.028 -1.727 1.00 0.00 H new ATOM 530 N ARG A 32 -11.141 4.970 -0.196 1.00 0.00 N ATOM 531 CA ARG A 32 -12.092 5.315 0.858 1.00 0.00 C ATOM 532 C ARG A 32 -13.396 5.790 0.224 1.00 0.00 C ATOM 533 O ARG A 32 -14.450 5.791 0.860 1.00 0.00 O ATOM 534 CB ARG A 32 -11.528 6.411 1.769 1.00 0.00 C ATOM 535 CG ARG A 32 -11.337 7.751 1.071 1.00 0.00 C ATOM 536 CD ARG A 32 -12.201 8.843 1.686 1.00 0.00 C ATOM 537 NE ARG A 32 -13.602 8.438 1.809 1.00 0.00 N ATOM 538 CZ ARG A 32 -14.634 9.278 1.718 1.00 0.00 C ATOM 539 NH1 ARG A 32 -14.434 10.579 1.536 1.00 0.00 N ATOM 540 NH2 ARG A 32 -15.872 8.814 1.820 1.00 0.00 N ATOM 0 H ARG A 32 -10.257 5.478 -0.156 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.276 4.429 1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.199 6.546 2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.570 6.080 2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.288 8.043 1.128 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.582 7.647 0.014 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.811 9.100 2.671 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.137 9.742 1.073 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.802 7.452 1.975 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.484 10.944 1.465 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.230 11.213 1.468 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.033 7.818 1.968 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.664 9.453 1.751 1.00 0.00 H new ATOM 554 N CYS A 33 -13.294 6.192 -1.046 1.00 0.00 N ATOM 555 CA CYS A 33 -14.422 6.674 -1.832 1.00 0.00 C ATOM 556 C CYS A 33 -15.738 6.024 -1.405 1.00 0.00 C ATOM 557 O CYS A 33 -15.769 4.855 -1.018 1.00 0.00 O ATOM 558 CB CYS A 33 -14.134 6.406 -3.320 1.00 0.00 C ATOM 559 SG CYS A 33 -15.009 4.967 -4.035 1.00 0.00 S ATOM 0 H CYS A 33 -12.413 6.190 -1.559 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.538 7.744 -1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.402 7.295 -3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.061 6.258 -3.445 1.00 0.00 H new ATOM 564 N SER A 34 -16.820 6.788 -1.481 1.00 0.00 N ATOM 565 CA SER A 34 -18.135 6.288 -1.105 1.00 0.00 C ATOM 566 C SER A 34 -19.239 7.132 -1.732 1.00 0.00 C ATOM 567 O SER A 34 -19.271 8.352 -1.469 1.00 0.00 O ATOM 568 CB SER A 34 -18.283 6.280 0.417 1.00 0.00 C ATOM 569 OG SER A 34 -19.640 6.143 0.799 1.00 0.00 O ATOM 570 OXT SER A 34 -20.061 6.566 -2.482 1.00 0.00 O ATOM 0 H SER A 34 -16.812 7.757 -1.800 1.00 0.00 H new ATOM 0 HA SER A 34 -18.229 5.268 -1.478 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.700 5.461 0.837 1.00 0.00 H new ATOM 0 HB3 SER A 34 -17.878 7.204 0.829 1.00 0.00 H new ATOM 0 HG SER A 34 -19.706 6.139 1.777 1.00 0.00 H new