USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 318 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 SER N :NH3+ 180:sc= 1.37 (180deg=1.37) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00212 USER MOD Single : A 21 SER OG : rot 10:sc= 0.368 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.0846 K(o=0.085,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.335 1.225 -2.557 1.00 0.00 N ATOM 2 CA SER A 1 9.170 2.655 -2.890 1.00 0.00 C ATOM 3 C SER A 1 8.140 3.311 -1.965 1.00 0.00 C ATOM 4 O SER A 1 7.125 3.849 -2.418 1.00 0.00 O ATOM 5 CB SER A 1 8.730 2.756 -4.351 1.00 0.00 C ATOM 6 OG SER A 1 9.572 1.987 -5.198 1.00 0.00 O ATOM 0 H1 SER A 1 10.037 0.799 -3.195 1.00 0.00 H new ATOM 0 H2 SER A 1 9.660 1.133 -1.573 1.00 0.00 H new ATOM 0 H3 SER A 1 8.424 0.735 -2.668 1.00 0.00 H new ATOM 0 HA SER A 1 10.114 3.182 -2.750 1.00 0.00 H new ATOM 0 HB2 SER A 1 7.701 2.411 -4.448 1.00 0.00 H new ATOM 0 HB3 SER A 1 8.748 3.799 -4.667 1.00 0.00 H new ATOM 0 HG SER A 1 9.266 2.069 -6.125 1.00 0.00 H new ATOM 14 N PHE A 2 8.404 3.255 -0.664 1.00 0.00 N ATOM 15 CA PHE A 2 7.506 3.833 0.331 1.00 0.00 C ATOM 16 C PHE A 2 7.492 5.357 0.256 1.00 0.00 C ATOM 17 O PHE A 2 6.528 5.995 0.675 1.00 0.00 O ATOM 18 CB PHE A 2 7.884 3.363 1.747 1.00 0.00 C ATOM 19 CG PHE A 2 9.308 3.655 2.155 1.00 0.00 C ATOM 20 CD1 PHE A 2 9.711 4.941 2.473 1.00 0.00 C ATOM 21 CD2 PHE A 2 10.238 2.632 2.235 1.00 0.00 C ATOM 22 CE1 PHE A 2 11.010 5.202 2.856 1.00 0.00 C ATOM 23 CE2 PHE A 2 11.539 2.886 2.620 1.00 0.00 C ATOM 24 CZ PHE A 2 11.927 4.174 2.929 1.00 0.00 C ATOM 0 H PHE A 2 9.236 2.814 -0.272 1.00 0.00 H new ATOM 0 HA PHE A 2 6.499 3.481 0.107 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.212 3.837 2.463 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.715 2.288 1.814 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.998 5.751 2.420 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.941 1.622 1.993 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.309 6.211 3.099 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.253 2.078 2.679 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.945 4.376 3.227 1.00 0.00 H new ATOM 34 N GLY A 3 8.570 5.934 -0.266 1.00 0.00 N ATOM 35 CA GLY A 3 8.668 7.378 -0.371 1.00 0.00 C ATOM 36 C GLY A 3 7.574 7.982 -1.226 1.00 0.00 C ATOM 37 O GLY A 3 6.873 8.898 -0.790 1.00 0.00 O ATOM 0 H GLY A 3 9.380 5.425 -0.619 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.624 7.814 0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.638 7.642 -0.792 1.00 0.00 H new ATOM 41 N LEU A 4 7.421 7.475 -2.440 1.00 0.00 N ATOM 42 CA LEU A 4 6.400 7.983 -3.349 1.00 0.00 C ATOM 43 C LEU A 4 5.002 7.573 -2.891 1.00 0.00 C ATOM 44 O LEU A 4 4.042 8.326 -3.051 1.00 0.00 O ATOM 45 CB LEU A 4 6.669 7.526 -4.794 1.00 0.00 C ATOM 46 CG LEU A 4 6.834 6.017 -5.019 1.00 0.00 C ATOM 47 CD1 LEU A 4 5.490 5.345 -5.260 1.00 0.00 C ATOM 48 CD2 LEU A 4 7.771 5.759 -6.189 1.00 0.00 C ATOM 0 H LEU A 4 7.987 6.716 -2.819 1.00 0.00 H new ATOM 0 HA LEU A 4 6.448 9.072 -3.330 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.848 7.876 -5.420 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.573 8.024 -5.146 1.00 0.00 H new ATOM 0 HG LEU A 4 7.267 5.587 -4.116 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.640 4.277 -5.416 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.846 5.498 -4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.020 5.778 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.880 4.685 -6.338 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.359 6.211 -7.091 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.747 6.196 -5.977 1.00 0.00 H new ATOM 60 N CYS A 5 4.890 6.380 -2.321 1.00 0.00 N ATOM 61 CA CYS A 5 3.601 5.889 -1.854 1.00 0.00 C ATOM 62 C CYS A 5 3.088 6.721 -0.680 1.00 0.00 C ATOM 63 O CYS A 5 1.882 6.911 -0.530 1.00 0.00 O ATOM 64 CB CYS A 5 3.677 4.417 -1.458 1.00 0.00 C ATOM 65 SG CYS A 5 2.046 3.676 -1.154 1.00 0.00 S ATOM 0 H CYS A 5 5.670 5.739 -2.172 1.00 0.00 H new ATOM 0 HA CYS A 5 2.899 5.986 -2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.181 3.860 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.287 4.319 -0.560 1.00 0.00 H new ATOM 70 N ARG A 6 4.008 7.222 0.142 1.00 0.00 N ATOM 71 CA ARG A 6 3.648 8.042 1.296 1.00 0.00 C ATOM 72 C ARG A 6 2.851 9.264 0.848 1.00 0.00 C ATOM 73 O ARG A 6 1.892 9.674 1.503 1.00 0.00 O ATOM 74 CB ARG A 6 4.904 8.482 2.051 1.00 0.00 C ATOM 75 CG ARG A 6 4.612 9.219 3.345 1.00 0.00 C ATOM 76 CD ARG A 6 5.890 9.554 4.095 1.00 0.00 C ATOM 77 NE ARG A 6 5.618 10.198 5.378 1.00 0.00 N ATOM 78 CZ ARG A 6 6.559 10.543 6.254 1.00 0.00 C ATOM 79 NH1 ARG A 6 7.842 10.335 5.977 1.00 0.00 N ATOM 80 NH2 ARG A 6 6.216 11.100 7.408 1.00 0.00 N ATOM 0 H ARG A 6 5.011 7.074 0.029 1.00 0.00 H new ATOM 0 HA ARG A 6 3.030 7.444 1.966 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.510 7.604 2.273 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.500 9.125 1.403 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.066 10.137 3.127 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.968 8.607 3.976 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.463 8.642 4.261 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.508 10.211 3.483 1.00 0.00 H new ATOM 0 HE ARG A 6 4.646 10.396 5.617 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.110 9.909 5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.559 10.601 6.652 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.232 11.263 7.623 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.936 11.365 8.080 1.00 0.00 H new ATOM 94 N LEU A 7 3.247 9.826 -0.287 1.00 0.00 N ATOM 95 CA LEU A 7 2.571 10.988 -0.850 1.00 0.00 C ATOM 96 C LEU A 7 1.168 10.605 -1.313 1.00 0.00 C ATOM 97 O LEU A 7 0.214 11.372 -1.162 1.00 0.00 O ATOM 98 CB LEU A 7 3.382 11.553 -2.018 1.00 0.00 C ATOM 99 CG LEU A 7 4.786 12.035 -1.651 1.00 0.00 C ATOM 100 CD1 LEU A 7 5.548 12.463 -2.894 1.00 0.00 C ATOM 101 CD2 LEU A 7 4.711 13.181 -0.653 1.00 0.00 C ATOM 0 H LEU A 7 4.038 9.493 -0.839 1.00 0.00 H new ATOM 0 HA LEU A 7 2.487 11.756 -0.081 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.466 10.786 -2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.831 12.385 -2.456 1.00 0.00 H new ATOM 0 HG LEU A 7 5.322 11.207 -1.188 1.00 0.00 H new ATOM 0 HD11 LEU A 7 6.544 12.802 -2.611 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.633 11.618 -3.578 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.014 13.276 -3.386 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.719 13.512 -0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.155 14.010 -1.092 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.205 12.843 0.251 1.00 0.00 H new ATOM 113 N ARG A 8 1.052 9.401 -1.864 1.00 0.00 N ATOM 114 CA ARG A 8 -0.228 8.884 -2.341 1.00 0.00 C ATOM 115 C ARG A 8 -1.090 8.417 -1.168 1.00 0.00 C ATOM 116 O ARG A 8 -2.250 8.050 -1.347 1.00 0.00 O ATOM 117 CB ARG A 8 -0.008 7.730 -3.324 1.00 0.00 C ATOM 118 CG ARG A 8 0.865 8.092 -4.514 1.00 0.00 C ATOM 119 CD ARG A 8 0.321 9.300 -5.260 1.00 0.00 C ATOM 120 NE ARG A 8 1.055 9.557 -6.495 1.00 0.00 N ATOM 121 CZ ARG A 8 0.865 10.628 -7.267 1.00 0.00 C ATOM 122 NH1 ARG A 8 -0.023 11.555 -6.923 1.00 0.00 N ATOM 123 NH2 ARG A 8 1.566 10.773 -8.386 1.00 0.00 N ATOM 0 H ARG A 8 1.835 8.760 -1.992 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.749 9.690 -2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.448 6.895 -2.792 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.976 7.386 -3.688 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.879 8.301 -4.172 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.926 7.242 -5.193 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.732 9.139 -5.491 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.376 10.178 -4.617 1.00 0.00 H new ATOM 0 HE ARG A 8 1.756 8.876 -6.786 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.564 11.450 -6.065 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.164 12.372 -7.517 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.250 10.065 -8.655 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.421 11.592 -8.976 1.00 0.00 H new ATOM 137 N ARG A 9 -0.497 8.448 0.027 1.00 0.00 N ATOM 138 CA ARG A 9 -1.157 8.051 1.273 1.00 0.00 C ATOM 139 C ARG A 9 -1.423 6.547 1.331 1.00 0.00 C ATOM 140 O ARG A 9 -2.361 6.101 1.995 1.00 0.00 O ATOM 141 CB ARG A 9 -2.464 8.823 1.479 1.00 0.00 C ATOM 142 CG ARG A 9 -2.276 10.326 1.581 1.00 0.00 C ATOM 143 CD ARG A 9 -3.602 11.034 1.790 1.00 0.00 C ATOM 144 NE ARG A 9 -3.459 12.488 1.786 1.00 0.00 N ATOM 145 CZ ARG A 9 -4.474 13.334 1.961 1.00 0.00 C ATOM 146 NH1 ARG A 9 -5.709 12.871 2.113 1.00 0.00 N ATOM 147 NH2 ARG A 9 -4.256 14.642 1.964 1.00 0.00 N ATOM 0 H ARG A 9 0.467 8.753 0.159 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.470 8.300 2.081 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.138 8.606 0.651 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.948 8.464 2.387 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.604 10.555 2.408 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.802 10.698 0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.298 10.737 1.005 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.036 10.716 2.738 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.528 12.879 1.641 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.883 11.866 2.096 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.484 13.520 2.247 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.311 15.002 1.832 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.034 15.288 2.098 1.00 0.00 H new ATOM 161 N GLY A 10 -0.576 5.770 0.673 1.00 0.00 N ATOM 162 CA GLY A 10 -0.726 4.328 0.704 1.00 0.00 C ATOM 163 C GLY A 10 -0.245 3.766 2.025 1.00 0.00 C ATOM 164 O GLY A 10 0.784 4.204 2.543 1.00 0.00 O ATOM 0 H GLY A 10 0.211 6.110 0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.772 4.063 0.550 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.161 3.881 -0.114 1.00 0.00 H new ATOM 168 N PHE A 11 -0.976 2.817 2.587 1.00 0.00 N ATOM 169 CA PHE A 11 -0.585 2.234 3.862 1.00 0.00 C ATOM 170 C PHE A 11 0.189 0.935 3.661 1.00 0.00 C ATOM 171 O PHE A 11 -0.117 0.145 2.767 1.00 0.00 O ATOM 172 CB PHE A 11 -1.807 2.026 4.774 1.00 0.00 C ATOM 173 CG PHE A 11 -2.884 1.131 4.220 1.00 0.00 C ATOM 174 CD1 PHE A 11 -2.732 -0.248 4.210 1.00 0.00 C ATOM 175 CD2 PHE A 11 -4.057 1.673 3.719 1.00 0.00 C ATOM 176 CE1 PHE A 11 -3.727 -1.066 3.711 1.00 0.00 C ATOM 177 CE2 PHE A 11 -5.054 0.860 3.218 1.00 0.00 C ATOM 178 CZ PHE A 11 -4.889 -0.510 3.215 1.00 0.00 C ATOM 0 H PHE A 11 -1.834 2.437 2.187 1.00 0.00 H new ATOM 0 HA PHE A 11 0.082 2.938 4.360 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.465 1.610 5.722 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.245 3.000 4.993 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.825 -0.687 4.597 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.193 2.744 3.721 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.596 -2.138 3.709 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.962 1.296 2.829 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.669 -1.147 2.825 1.00 0.00 H new ATOM 188 N CYS A 12 1.194 0.727 4.495 1.00 0.00 N ATOM 189 CA CYS A 12 2.013 -0.470 4.417 1.00 0.00 C ATOM 190 C CYS A 12 1.313 -1.634 5.099 1.00 0.00 C ATOM 191 O CYS A 12 0.949 -1.548 6.273 1.00 0.00 O ATOM 192 CB CYS A 12 3.373 -0.235 5.078 1.00 0.00 C ATOM 193 SG CYS A 12 4.363 1.082 4.303 1.00 0.00 S ATOM 0 H CYS A 12 1.463 1.374 5.236 1.00 0.00 H new ATOM 0 HA CYS A 12 2.166 -0.709 3.364 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.216 0.014 6.127 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.942 -1.164 5.053 1.00 0.00 H new ATOM 198 N ALA A 13 1.136 -2.721 4.371 1.00 0.00 N ATOM 199 CA ALA A 13 0.494 -3.899 4.919 1.00 0.00 C ATOM 200 C ALA A 13 1.329 -5.133 4.622 1.00 0.00 C ATOM 201 O ALA A 13 1.471 -5.548 3.469 1.00 0.00 O ATOM 202 CB ALA A 13 -0.914 -4.050 4.368 1.00 0.00 C ATOM 0 H ALA A 13 1.428 -2.812 3.398 1.00 0.00 H new ATOM 0 HA ALA A 13 0.418 -3.785 6.000 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.377 -4.941 4.793 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.504 -3.173 4.633 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.872 -4.145 3.283 1.00 0.00 H new ATOM 208 N ARG A 14 1.892 -5.701 5.674 1.00 0.00 N ATOM 209 CA ARG A 14 2.732 -6.879 5.556 1.00 0.00 C ATOM 210 C ARG A 14 1.878 -8.115 5.295 1.00 0.00 C ATOM 211 O ARG A 14 0.855 -8.322 5.952 1.00 0.00 O ATOM 212 CB ARG A 14 3.552 -7.058 6.833 1.00 0.00 C ATOM 213 CG ARG A 14 4.829 -7.849 6.630 1.00 0.00 C ATOM 214 CD ARG A 14 5.600 -8.007 7.930 1.00 0.00 C ATOM 215 NE ARG A 14 5.862 -6.723 8.582 1.00 0.00 N ATOM 216 CZ ARG A 14 6.639 -6.581 9.655 1.00 0.00 C ATOM 217 NH1 ARG A 14 7.298 -7.625 10.141 1.00 0.00 N ATOM 218 NH2 ARG A 14 6.770 -5.392 10.231 1.00 0.00 N ATOM 0 H ARG A 14 1.780 -5.361 6.629 1.00 0.00 H new ATOM 0 HA ARG A 14 3.412 -6.748 4.714 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.803 -6.076 7.234 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.939 -7.560 7.581 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.588 -8.833 6.227 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.456 -7.347 5.893 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.036 -8.648 8.608 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.546 -8.510 7.729 1.00 0.00 H new ATOM 0 HE ARG A 14 5.424 -5.888 8.192 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.210 -8.537 9.693 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.893 -7.515 10.962 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.275 -4.585 9.852 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.365 -5.286 11.052 1.00 0.00 H new ATOM 232 N GLY A 15 2.305 -8.931 4.343 1.00 0.00 N ATOM 233 CA GLY A 15 1.574 -10.138 4.009 1.00 0.00 C ATOM 234 C GLY A 15 0.284 -9.840 3.278 1.00 0.00 C ATOM 235 O GLY A 15 -0.750 -10.447 3.566 1.00 0.00 O ATOM 0 H GLY A 15 3.150 -8.778 3.792 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.200 -10.781 3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.353 -10.691 4.922 1.00 0.00 H new ATOM 239 N ARG A 16 0.358 -8.896 2.338 1.00 0.00 N ATOM 240 CA ARG A 16 -0.795 -8.471 1.538 1.00 0.00 C ATOM 241 C ARG A 16 -1.811 -7.705 2.380 1.00 0.00 C ATOM 242 O ARG A 16 -1.952 -7.930 3.584 1.00 0.00 O ATOM 243 CB ARG A 16 -1.468 -9.655 0.835 1.00 0.00 C ATOM 244 CG ARG A 16 -0.686 -10.179 -0.358 1.00 0.00 C ATOM 245 CD ARG A 16 -1.434 -11.298 -1.062 1.00 0.00 C ATOM 246 NE ARG A 16 -0.784 -11.701 -2.308 1.00 0.00 N ATOM 247 CZ ARG A 16 -1.252 -12.652 -3.120 1.00 0.00 C ATOM 248 NH1 ARG A 16 -2.377 -13.294 -2.818 1.00 0.00 N ATOM 249 NH2 ARG A 16 -0.606 -12.946 -4.242 1.00 0.00 N ATOM 0 H ARG A 16 1.221 -8.403 2.109 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.412 -7.798 0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.604 -10.464 1.553 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.461 -9.353 0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.501 -9.365 -1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.287 -10.542 -0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.506 -12.159 -0.397 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.453 -10.974 -1.274 1.00 0.00 H new ATOM 0 HE ARG A 16 0.079 -11.227 -2.573 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.884 -13.060 -1.965 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.733 -14.020 -3.440 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.249 -12.445 -4.485 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.965 -13.673 -4.861 1.00 0.00 H new ATOM 263 N CYS A 17 -2.501 -6.782 1.740 1.00 0.00 N ATOM 264 CA CYS A 17 -3.492 -5.960 2.408 1.00 0.00 C ATOM 265 C CYS A 17 -4.867 -6.612 2.351 1.00 0.00 C ATOM 266 O CYS A 17 -5.011 -7.749 1.901 1.00 0.00 O ATOM 267 CB CYS A 17 -3.543 -4.589 1.744 1.00 0.00 C ATOM 268 SG CYS A 17 -1.917 -3.980 1.197 1.00 0.00 S ATOM 0 H CYS A 17 -2.392 -6.581 0.746 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.208 -5.853 3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.211 -4.636 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.973 -3.872 2.443 1.00 0.00 H new ATOM 273 N ARG A 18 -5.872 -5.876 2.794 1.00 0.00 N ATOM 274 CA ARG A 18 -7.242 -6.361 2.784 1.00 0.00 C ATOM 275 C ARG A 18 -7.861 -6.215 1.399 1.00 0.00 C ATOM 276 O ARG A 18 -7.200 -5.775 0.453 1.00 0.00 O ATOM 277 CB ARG A 18 -8.073 -5.624 3.833 1.00 0.00 C ATOM 278 CG ARG A 18 -7.760 -6.066 5.253 1.00 0.00 C ATOM 279 CD ARG A 18 -8.546 -5.271 6.282 1.00 0.00 C ATOM 280 NE ARG A 18 -8.113 -3.874 6.353 1.00 0.00 N ATOM 281 CZ ARG A 18 -6.928 -3.480 6.830 1.00 0.00 C ATOM 282 NH1 ARG A 18 -6.085 -4.369 7.345 1.00 0.00 N ATOM 283 NH2 ARG A 18 -6.593 -2.195 6.814 1.00 0.00 N ATOM 0 H ARG A 18 -5.763 -4.933 3.168 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.233 -7.422 3.034 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.894 -4.552 3.744 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.132 -5.788 3.632 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.989 -7.126 5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.693 -5.949 5.442 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.607 -5.308 6.034 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.431 -5.735 7.262 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.756 -3.157 6.017 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.341 -5.356 7.377 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.182 -4.065 7.708 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.241 -1.504 6.437 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.688 -1.899 7.179 1.00 0.00 H new ATOM 297 N PHE A 19 -9.118 -6.606 1.285 1.00 0.00 N ATOM 298 CA PHE A 19 -9.834 -6.545 0.015 1.00 0.00 C ATOM 299 C PHE A 19 -10.052 -5.105 -0.481 1.00 0.00 C ATOM 300 O PHE A 19 -9.676 -4.789 -1.612 1.00 0.00 O ATOM 301 CB PHE A 19 -11.178 -7.272 0.123 1.00 0.00 C ATOM 302 CG PHE A 19 -12.012 -7.167 -1.120 1.00 0.00 C ATOM 303 CD1 PHE A 19 -11.688 -7.891 -2.255 1.00 0.00 C ATOM 304 CD2 PHE A 19 -13.109 -6.324 -1.157 1.00 0.00 C ATOM 305 CE1 PHE A 19 -12.447 -7.778 -3.403 1.00 0.00 C ATOM 306 CE2 PHE A 19 -13.870 -6.207 -2.299 1.00 0.00 C ATOM 307 CZ PHE A 19 -13.540 -6.935 -3.425 1.00 0.00 C ATOM 0 H PHE A 19 -9.671 -6.972 2.060 1.00 0.00 H new ATOM 0 HA PHE A 19 -9.205 -7.045 -0.722 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.997 -8.324 0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.738 -6.862 0.964 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.833 -8.551 -2.242 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -13.371 -5.751 -0.280 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -12.186 -8.348 -4.282 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -14.724 -5.546 -2.314 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.136 -6.845 -4.321 1.00 0.00 H new ATOM 317 N PRO A 20 -10.673 -4.208 0.323 1.00 0.00 N ATOM 318 CA PRO A 20 -10.936 -2.824 -0.103 1.00 0.00 C ATOM 319 C PRO A 20 -9.688 -1.937 -0.098 1.00 0.00 C ATOM 320 O PRO A 20 -9.714 -0.802 0.383 1.00 0.00 O ATOM 321 CB PRO A 20 -11.960 -2.333 0.919 1.00 0.00 C ATOM 322 CG PRO A 20 -11.653 -3.106 2.152 1.00 0.00 C ATOM 323 CD PRO A 20 -11.191 -4.460 1.687 1.00 0.00 C ATOM 0 HA PRO A 20 -11.283 -2.781 -1.135 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -11.868 -1.260 1.089 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.979 -2.516 0.579 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -10.881 -2.611 2.741 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.534 -3.191 2.789 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.418 -4.865 2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -12.009 -5.180 1.677 1.00 0.00 H new ATOM 331 N SER A 21 -8.605 -2.460 -0.648 1.00 0.00 N ATOM 332 CA SER A 21 -7.355 -1.738 -0.728 1.00 0.00 C ATOM 333 C SER A 21 -6.479 -2.335 -1.825 1.00 0.00 C ATOM 334 O SER A 21 -6.079 -3.498 -1.748 1.00 0.00 O ATOM 335 CB SER A 21 -6.649 -1.787 0.624 1.00 0.00 C ATOM 336 OG SER A 21 -6.549 -3.117 1.115 1.00 0.00 O ATOM 0 H SER A 21 -8.572 -3.397 -1.050 1.00 0.00 H new ATOM 0 HA SER A 21 -7.550 -0.695 -0.979 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.652 -1.358 0.530 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.194 -1.174 1.342 1.00 0.00 H new ATOM 0 HG SER A 21 -6.807 -3.746 0.410 1.00 0.00 H new ATOM 342 N ILE A 22 -6.198 -1.543 -2.850 1.00 0.00 N ATOM 343 CA ILE A 22 -5.381 -2.001 -3.965 1.00 0.00 C ATOM 344 C ILE A 22 -3.925 -1.590 -3.784 1.00 0.00 C ATOM 345 O ILE A 22 -3.631 -0.472 -3.357 1.00 0.00 O ATOM 346 CB ILE A 22 -5.904 -1.480 -5.318 1.00 0.00 C ATOM 347 CG1 ILE A 22 -6.021 0.050 -5.304 1.00 0.00 C ATOM 348 CG2 ILE A 22 -7.244 -2.123 -5.648 1.00 0.00 C ATOM 349 CD1 ILE A 22 -6.487 0.640 -6.619 1.00 0.00 C ATOM 0 H ILE A 22 -6.524 -0.580 -2.933 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.446 -3.089 -3.973 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.189 -1.754 -6.094 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.716 0.345 -4.518 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.051 0.477 -5.048 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.602 -1.746 -6.606 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -7.124 -3.205 -5.705 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.966 -1.879 -4.869 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.545 1.725 -6.531 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.781 0.377 -7.406 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.471 0.243 -6.867 1.00 0.00 H new ATOM 361 N PRO A 23 -2.993 -2.497 -4.103 1.00 0.00 N ATOM 362 CA PRO A 23 -1.562 -2.242 -3.970 1.00 0.00 C ATOM 363 C PRO A 23 -1.024 -1.321 -5.063 1.00 0.00 C ATOM 364 O PRO A 23 -0.390 -1.773 -6.018 1.00 0.00 O ATOM 365 CB PRO A 23 -0.931 -3.634 -4.065 1.00 0.00 C ATOM 366 CG PRO A 23 -1.919 -4.482 -4.793 1.00 0.00 C ATOM 367 CD PRO A 23 -3.276 -3.848 -4.617 1.00 0.00 C ATOM 0 HA PRO A 23 -1.330 -1.726 -3.038 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.019 -3.597 -4.598 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.725 -4.038 -3.074 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.661 -4.549 -5.850 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.916 -5.498 -4.399 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.819 -3.807 -5.561 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.891 -4.416 -3.920 1.00 0.00 H new ATOM 375 N ILE A 24 -1.280 -0.025 -4.910 1.00 0.00 N ATOM 376 CA ILE A 24 -0.821 0.973 -5.873 1.00 0.00 C ATOM 377 C ILE A 24 0.702 1.000 -5.920 1.00 0.00 C ATOM 378 O ILE A 24 1.307 1.339 -6.939 1.00 0.00 O ATOM 379 CB ILE A 24 -1.347 2.386 -5.534 1.00 0.00 C ATOM 380 CG1 ILE A 24 -0.857 2.831 -4.152 1.00 0.00 C ATOM 381 CG2 ILE A 24 -2.868 2.406 -5.595 1.00 0.00 C ATOM 382 CD1 ILE A 24 -1.157 4.280 -3.835 1.00 0.00 C ATOM 0 H ILE A 24 -1.805 0.361 -4.125 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.217 0.687 -6.847 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.958 3.088 -6.272 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.318 2.200 -3.393 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.219 2.670 -4.089 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.229 3.406 -5.355 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.196 2.134 -6.598 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.270 1.693 -4.876 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.780 4.521 -2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.673 4.921 -4.572 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.234 4.443 -3.864 1.00 0.00 H new ATOM 394 N GLY A 25 1.311 0.625 -4.807 1.00 0.00 N ATOM 395 CA GLY A 25 2.747 0.588 -4.714 1.00 0.00 C ATOM 396 C GLY A 25 3.195 -0.371 -3.639 1.00 0.00 C ATOM 397 O GLY A 25 2.389 -1.152 -3.125 1.00 0.00 O ATOM 0 H GLY A 25 0.824 0.342 -3.956 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.169 0.288 -5.673 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.127 1.586 -4.497 1.00 0.00 H new ATOM 401 N ARG A 26 4.465 -0.311 -3.288 1.00 0.00 N ATOM 402 CA ARG A 26 5.021 -1.177 -2.263 1.00 0.00 C ATOM 403 C ARG A 26 6.013 -0.397 -1.425 1.00 0.00 C ATOM 404 O ARG A 26 6.823 0.366 -1.953 1.00 0.00 O ATOM 405 CB ARG A 26 5.700 -2.394 -2.893 1.00 0.00 C ATOM 406 CG ARG A 26 4.758 -3.238 -3.736 1.00 0.00 C ATOM 407 CD ARG A 26 5.478 -4.391 -4.402 1.00 0.00 C ATOM 408 NE ARG A 26 6.562 -3.940 -5.272 1.00 0.00 N ATOM 409 CZ ARG A 26 7.321 -4.763 -5.986 1.00 0.00 C ATOM 410 NH1 ARG A 26 7.107 -6.072 -5.936 1.00 0.00 N ATOM 411 NH2 ARG A 26 8.291 -4.281 -6.751 1.00 0.00 N ATOM 0 H ARG A 26 5.138 0.335 -3.701 1.00 0.00 H new ATOM 0 HA ARG A 26 4.212 -1.533 -1.625 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.530 -2.057 -3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.124 -3.014 -2.103 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.956 -3.625 -3.107 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.292 -2.612 -4.497 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.881 -5.055 -3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.765 -4.973 -4.986 1.00 0.00 H new ATOM 0 HE ARG A 26 6.746 -2.939 -5.334 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.360 -6.445 -5.350 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.689 -6.705 -6.484 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.456 -3.275 -6.792 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.872 -4.916 -7.298 1.00 0.00 H new ATOM 425 N CYS A 27 5.932 -0.566 -0.121 1.00 0.00 N ATOM 426 CA CYS A 27 6.810 0.146 0.787 1.00 0.00 C ATOM 427 C CYS A 27 8.246 -0.338 0.641 1.00 0.00 C ATOM 428 O CYS A 27 9.156 0.462 0.434 1.00 0.00 O ATOM 429 CB CYS A 27 6.302 -0.015 2.217 1.00 0.00 C ATOM 430 SG CYS A 27 4.550 0.453 2.387 1.00 0.00 S ATOM 0 H CYS A 27 5.267 -1.191 0.335 1.00 0.00 H new ATOM 0 HA CYS A 27 6.804 1.207 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.431 -1.051 2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.906 0.598 2.886 1.00 0.00 H new ATOM 435 N SER A 28 8.444 -1.643 0.711 1.00 0.00 N ATOM 436 CA SER A 28 9.776 -2.205 0.563 1.00 0.00 C ATOM 437 C SER A 28 9.857 -3.076 -0.685 1.00 0.00 C ATOM 438 O SER A 28 10.600 -2.775 -1.620 1.00 0.00 O ATOM 439 CB SER A 28 10.142 -3.007 1.811 1.00 0.00 C ATOM 440 OG SER A 28 9.967 -2.224 2.981 1.00 0.00 O ATOM 0 H SER A 28 7.706 -2.329 0.868 1.00 0.00 H new ATOM 0 HA SER A 28 10.492 -1.391 0.449 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.521 -3.901 1.870 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.177 -3.342 1.743 1.00 0.00 H new ATOM 0 HG SER A 28 10.205 -2.756 3.769 1.00 0.00 H new ATOM 446 N ARG A 29 9.075 -4.141 -0.693 1.00 0.00 N ATOM 447 CA ARG A 29 9.031 -5.065 -1.819 1.00 0.00 C ATOM 448 C ARG A 29 7.917 -6.075 -1.601 1.00 0.00 C ATOM 449 O ARG A 29 6.962 -6.138 -2.370 1.00 0.00 O ATOM 450 CB ARG A 29 10.369 -5.784 -1.961 1.00 0.00 C ATOM 451 CG ARG A 29 10.567 -6.473 -3.301 1.00 0.00 C ATOM 452 CD ARG A 29 10.567 -5.479 -4.452 1.00 0.00 C ATOM 453 NE ARG A 29 11.373 -4.293 -4.162 1.00 0.00 N ATOM 454 CZ ARG A 29 11.795 -3.432 -5.087 1.00 0.00 C ATOM 455 NH1 ARG A 29 11.601 -3.681 -6.375 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.433 -2.327 -4.725 1.00 0.00 N ATOM 0 H ARG A 29 8.454 -4.392 0.076 1.00 0.00 H new ATOM 0 HA ARG A 29 8.837 -4.507 -2.735 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.173 -5.063 -1.813 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.456 -6.526 -1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.510 -7.020 -3.293 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.775 -7.206 -3.454 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.950 -5.965 -5.349 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.542 -5.175 -4.667 1.00 0.00 H new ATOM 0 HE ARG A 29 11.628 -4.114 -3.191 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.126 -4.536 -6.663 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.927 -3.017 -7.078 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.601 -2.136 -3.737 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.756 -1.669 -5.434 1.00 0.00 H new ATOM 470 N PHE A 30 8.027 -6.837 -0.524 1.00 0.00 N ATOM 471 CA PHE A 30 7.009 -7.814 -0.179 1.00 0.00 C ATOM 472 C PHE A 30 5.854 -7.101 0.501 1.00 0.00 C ATOM 473 O PHE A 30 4.684 -7.387 0.235 1.00 0.00 O ATOM 474 CB PHE A 30 7.577 -8.914 0.721 1.00 0.00 C ATOM 475 CG PHE A 30 8.350 -9.968 -0.025 1.00 0.00 C ATOM 476 CD1 PHE A 30 9.341 -9.620 -0.929 1.00 0.00 C ATOM 477 CD2 PHE A 30 8.077 -11.311 0.175 1.00 0.00 C ATOM 478 CE1 PHE A 30 10.043 -10.589 -1.617 1.00 0.00 C ATOM 479 CE2 PHE A 30 8.776 -12.286 -0.510 1.00 0.00 C ATOM 480 CZ PHE A 30 9.759 -11.925 -1.408 1.00 0.00 C ATOM 0 H PHE A 30 8.812 -6.797 0.126 1.00 0.00 H new ATOM 0 HA PHE A 30 6.654 -8.297 -1.089 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.228 -8.460 1.468 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.757 -9.390 1.259 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.567 -8.577 -1.097 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.308 -11.600 0.876 1.00 0.00 H new ATOM 0 HE1 PHE A 30 10.813 -10.303 -2.318 1.00 0.00 H new ATOM 0 HE2 PHE A 30 8.553 -13.329 -0.343 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.305 -12.685 -1.947 1.00 0.00 H new ATOM 490 N VAL A 31 6.197 -6.144 1.358 1.00 0.00 N ATOM 491 CA VAL A 31 5.202 -5.348 2.060 1.00 0.00 C ATOM 492 C VAL A 31 4.510 -4.419 1.069 1.00 0.00 C ATOM 493 O VAL A 31 5.141 -3.529 0.487 1.00 0.00 O ATOM 494 CB VAL A 31 5.834 -4.514 3.196 1.00 0.00 C ATOM 495 CG1 VAL A 31 4.772 -3.715 3.937 1.00 0.00 C ATOM 496 CG2 VAL A 31 6.597 -5.411 4.159 1.00 0.00 C ATOM 0 H VAL A 31 7.162 -5.902 1.582 1.00 0.00 H new ATOM 0 HA VAL A 31 4.479 -6.029 2.509 1.00 0.00 H new ATOM 0 HB VAL A 31 6.538 -3.812 2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.241 -3.136 4.732 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.274 -3.039 3.242 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.039 -4.397 4.369 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.035 -4.805 4.952 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.915 -6.141 4.595 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.389 -5.932 3.621 1.00 0.00 H new ATOM 506 N GLN A 32 3.223 -4.645 0.869 1.00 0.00 N ATOM 507 CA GLN A 32 2.437 -3.854 -0.064 1.00 0.00 C ATOM 508 C GLN A 32 2.082 -2.496 0.524 1.00 0.00 C ATOM 509 O GLN A 32 1.995 -2.335 1.740 1.00 0.00 O ATOM 510 CB GLN A 32 1.161 -4.602 -0.451 1.00 0.00 C ATOM 511 CG GLN A 32 1.415 -5.940 -1.124 1.00 0.00 C ATOM 512 CD GLN A 32 2.241 -5.813 -2.389 1.00 0.00 C ATOM 513 OE1 GLN A 32 1.875 -5.092 -3.317 1.00 0.00 O ATOM 514 NE2 GLN A 32 3.366 -6.507 -2.430 1.00 0.00 N ATOM 0 H GLN A 32 2.696 -5.377 1.345 1.00 0.00 H new ATOM 0 HA GLN A 32 3.043 -3.692 -0.955 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.560 -4.764 0.444 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.572 -3.975 -1.121 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.928 -6.602 -0.426 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.460 -6.408 -1.364 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.633 -7.093 -1.639 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.967 -6.456 -3.253 1.00 0.00 H new ATOM 523 N CYS A 33 1.854 -1.535 -0.356 1.00 0.00 N ATOM 524 CA CYS A 33 1.478 -0.196 0.039 1.00 0.00 C ATOM 525 C CYS A 33 0.150 0.109 -0.626 1.00 0.00 C ATOM 526 O CYS A 33 0.064 0.880 -1.584 1.00 0.00 O ATOM 527 CB CYS A 33 2.544 0.815 -0.383 1.00 0.00 C ATOM 528 SG CYS A 33 2.374 2.438 0.409 1.00 0.00 S ATOM 0 H CYS A 33 1.926 -1.666 -1.365 1.00 0.00 H new ATOM 0 HA CYS A 33 1.388 -0.126 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.528 0.409 -0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.501 0.943 -1.465 1.00 0.00 H new ATOM 533 N CYS A 34 -0.872 -0.574 -0.156 1.00 0.00 N ATOM 534 CA CYS A 34 -2.197 -0.455 -0.724 1.00 0.00 C ATOM 535 C CYS A 34 -2.893 0.839 -0.351 1.00 0.00 C ATOM 536 O CYS A 34 -2.877 1.276 0.798 1.00 0.00 O ATOM 537 CB CYS A 34 -3.052 -1.634 -0.289 1.00 0.00 C ATOM 538 SG CYS A 34 -2.300 -3.248 -0.649 1.00 0.00 S ATOM 0 H CYS A 34 -0.808 -1.224 0.627 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.073 -0.450 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.240 -1.561 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.020 -1.574 -0.787 1.00 0.00 H new ATOM 543 N ARG A 35 -3.539 1.416 -1.344 1.00 0.00 N ATOM 544 CA ARG A 35 -4.308 2.633 -1.169 1.00 0.00 C ATOM 545 C ARG A 35 -5.726 2.251 -0.757 1.00 0.00 C ATOM 546 O ARG A 35 -6.294 1.303 -1.307 1.00 0.00 O ATOM 547 CB ARG A 35 -4.348 3.437 -2.470 1.00 0.00 C ATOM 548 CG ARG A 35 -5.137 4.732 -2.366 1.00 0.00 C ATOM 549 CD ARG A 35 -5.743 5.125 -3.705 1.00 0.00 C ATOM 550 NE ARG A 35 -4.738 5.497 -4.702 1.00 0.00 N ATOM 551 CZ ARG A 35 -4.122 6.683 -4.744 1.00 0.00 C ATOM 552 NH1 ARG A 35 -4.360 7.599 -3.813 1.00 0.00 N ATOM 553 NH2 ARG A 35 -3.256 6.944 -5.715 1.00 0.00 N ATOM 0 H ARG A 35 -3.546 1.054 -2.298 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.842 3.251 -0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.327 3.668 -2.775 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.784 2.819 -3.255 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.929 4.618 -1.626 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.484 5.530 -2.013 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.335 4.294 -4.087 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.426 5.961 -3.557 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.491 4.806 -5.411 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.017 7.400 -3.058 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.886 8.501 -3.852 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.061 6.241 -6.427 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.785 7.848 -5.749 1.00 0.00 H new ATOM 567 N ARG A 36 -6.292 2.973 0.197 1.00 0.00 N ATOM 568 CA ARG A 36 -7.647 2.690 0.656 1.00 0.00 C ATOM 569 C ARG A 36 -8.656 2.963 -0.456 1.00 0.00 C ATOM 570 O ARG A 36 -8.623 4.012 -1.103 1.00 0.00 O ATOM 571 CB ARG A 36 -7.983 3.526 1.892 1.00 0.00 C ATOM 572 CG ARG A 36 -7.773 5.016 1.691 1.00 0.00 C ATOM 573 CD ARG A 36 -8.175 5.826 2.912 1.00 0.00 C ATOM 574 NE ARG A 36 -7.474 5.410 4.129 1.00 0.00 N ATOM 575 CZ ARG A 36 -7.486 6.105 5.265 1.00 0.00 C ATOM 576 NH1 ARG A 36 -8.073 7.294 5.312 1.00 0.00 N ATOM 577 NH2 ARG A 36 -6.892 5.622 6.346 1.00 0.00 N ATOM 0 H ARG A 36 -5.839 3.756 0.668 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.702 1.635 0.926 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.022 3.348 2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.368 3.190 2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.724 5.205 1.462 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.352 5.349 0.830 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.972 6.881 2.725 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.250 5.730 3.067 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.946 4.538 4.105 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.516 7.677 4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.081 7.825 6.183 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.424 4.716 6.309 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.902 6.156 7.215 1.00 0.00 H new ATOM 591 N VAL A 37 -9.548 2.012 -0.681 1.00 0.00 N ATOM 592 CA VAL A 37 -10.561 2.145 -1.716 1.00 0.00 C ATOM 593 C VAL A 37 -11.933 2.364 -1.081 1.00 0.00 C ATOM 594 O VAL A 37 -12.857 1.570 -1.263 1.00 0.00 O ATOM 595 CB VAL A 37 -10.601 0.905 -2.644 1.00 0.00 C ATOM 596 CG1 VAL A 37 -11.453 1.174 -3.877 1.00 0.00 C ATOM 597 CG2 VAL A 37 -9.193 0.494 -3.052 1.00 0.00 C ATOM 0 H VAL A 37 -9.591 1.137 -0.159 1.00 0.00 H new ATOM 0 HA VAL A 37 -10.298 3.009 -2.326 1.00 0.00 H new ATOM 0 HB VAL A 37 -11.055 0.084 -2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.464 0.288 -4.512 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -12.471 1.414 -3.570 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -11.034 2.013 -4.433 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.243 -0.379 -3.703 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.713 1.316 -3.583 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -8.613 0.250 -2.162 1.00 0.00 H new ATOM 607 N TRP A 38 -12.053 3.444 -0.322 1.00 0.00 N ATOM 608 CA TRP A 38 -13.297 3.772 0.342 1.00 0.00 C ATOM 609 C TRP A 38 -14.326 4.301 -0.653 1.00 0.00 C ATOM 610 O TRP A 38 -13.937 4.634 -1.794 1.00 0.00 O ATOM 611 CB TRP A 38 -13.063 4.792 1.463 1.00 0.00 C ATOM 612 CG TRP A 38 -12.261 6.009 1.078 1.00 0.00 C ATOM 613 CD1 TRP A 38 -11.992 6.472 -0.181 1.00 0.00 C ATOM 614 CD2 TRP A 38 -11.651 6.938 1.981 1.00 0.00 C ATOM 615 NE1 TRP A 38 -11.233 7.614 -0.112 1.00 0.00 N ATOM 616 CE2 TRP A 38 -11.014 7.922 1.203 1.00 0.00 C ATOM 617 CE3 TRP A 38 -11.575 7.026 3.373 1.00 0.00 C ATOM 618 CZ2 TRP A 38 -10.313 8.981 1.772 1.00 0.00 C ATOM 619 CZ3 TRP A 38 -10.882 8.080 3.936 1.00 0.00 C ATOM 620 CH2 TRP A 38 -10.259 9.045 3.136 1.00 0.00 C ATOM 621 OXT TRP A 38 -15.517 4.382 -0.289 1.00 0.00 O ATOM 0 H TRP A 38 -11.297 4.108 -0.153 1.00 0.00 H new ATOM 0 HA TRP A 38 -13.690 2.857 0.785 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -14.032 5.121 1.839 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -12.556 4.290 2.287 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -12.328 6.007 -1.096 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -10.888 8.146 -0.911 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -12.049 6.284 3.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -9.829 9.726 1.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -10.820 8.161 5.011 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -9.725 9.857 3.607 1.00 0.00 H new TER 632 TRP A 38