USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 227 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 6 SER OG : rot -170:sc= 0.956 USER MOD Single : A 10 SER OG : rot 180:sc= 0.848 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 153:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 7.121 5.186 3.077 1.00 0.00 N ATOM 61 CA CYS A 4 5.688 5.346 3.024 1.00 0.00 C ATOM 62 C CYS A 4 5.089 5.557 4.400 1.00 0.00 C ATOM 63 O CYS A 4 4.349 6.527 4.612 1.00 0.00 O ATOM 64 CB CYS A 4 5.061 4.161 2.314 1.00 0.00 C ATOM 65 SG CYS A 4 5.759 3.895 0.660 1.00 0.00 S ATOM 0 HA CYS A 4 5.467 6.248 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.206 3.263 2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.986 4.319 2.230 1.00 0.00 H new ATOM 70 N ASP A 5 5.447 4.677 5.336 1.00 0.00 N ATOM 71 CA ASP A 5 4.933 4.682 6.727 1.00 0.00 C ATOM 72 C ASP A 5 3.441 4.333 6.724 1.00 0.00 C ATOM 73 O ASP A 5 2.669 4.733 7.586 1.00 0.00 O ATOM 74 CB ASP A 5 5.197 6.037 7.440 1.00 0.00 C ATOM 75 CG ASP A 5 5.008 5.947 8.946 1.00 0.00 C ATOM 76 OD1 ASP A 5 5.754 5.175 9.591 1.00 0.00 O ATOM 77 OD2 ASP A 5 4.146 6.653 9.519 1.00 0.00 O ATOM 0 H ASP A 5 6.112 3.925 5.157 1.00 0.00 H new ATOM 0 HA ASP A 5 5.473 3.925 7.295 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.213 6.366 7.223 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.524 6.794 7.037 1.00 0.00 H new ATOM 82 N SER A 6 3.061 3.565 5.751 1.00 0.00 N ATOM 83 CA SER A 6 1.704 3.134 5.578 1.00 0.00 C ATOM 84 C SER A 6 1.505 1.793 6.303 1.00 0.00 C ATOM 85 O SER A 6 2.157 0.802 5.951 1.00 0.00 O ATOM 86 CB SER A 6 1.458 2.977 4.089 1.00 0.00 C ATOM 87 OG SER A 6 1.909 4.139 3.402 1.00 0.00 O ATOM 0 H SER A 6 3.698 3.211 5.037 1.00 0.00 H new ATOM 0 HA SER A 6 1.003 3.857 5.995 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.981 2.096 3.715 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.396 2.821 3.901 1.00 0.00 H new ATOM 0 HG SER A 6 1.607 4.106 2.470 1.00 0.00 H new ATOM 93 N PRO A 7 0.643 1.748 7.343 1.00 0.00 N ATOM 94 CA PRO A 7 0.417 0.528 8.137 1.00 0.00 C ATOM 95 C PRO A 7 -0.232 -0.605 7.329 1.00 0.00 C ATOM 96 O PRO A 7 0.239 -1.749 7.356 1.00 0.00 O ATOM 97 CB PRO A 7 -0.506 0.989 9.272 1.00 0.00 C ATOM 98 CG PRO A 7 -1.146 2.239 8.774 1.00 0.00 C ATOM 99 CD PRO A 7 -0.159 2.885 7.845 1.00 0.00 C ATOM 0 HA PRO A 7 1.358 0.106 8.489 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.253 0.230 9.504 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.057 1.173 10.187 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.078 2.017 8.255 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.392 2.904 9.601 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.659 3.412 7.033 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.462 3.615 8.364 1.00 0.00 H new ATOM 107 N PHE A 8 -1.283 -0.277 6.605 1.00 0.00 N ATOM 108 CA PHE A 8 -2.017 -1.223 5.783 1.00 0.00 C ATOM 109 C PHE A 8 -2.501 -0.517 4.552 1.00 0.00 C ATOM 110 O PHE A 8 -2.237 0.671 4.383 1.00 0.00 O ATOM 111 CB PHE A 8 -3.224 -1.831 6.528 1.00 0.00 C ATOM 112 CG PHE A 8 -2.879 -2.820 7.601 1.00 0.00 C ATOM 113 CD1 PHE A 8 -2.811 -2.439 8.928 1.00 0.00 C ATOM 114 CD2 PHE A 8 -2.636 -4.143 7.277 1.00 0.00 C ATOM 115 CE1 PHE A 8 -2.505 -3.358 9.909 1.00 0.00 C ATOM 116 CE2 PHE A 8 -2.330 -5.063 8.254 1.00 0.00 C ATOM 117 CZ PHE A 8 -2.264 -4.669 9.570 1.00 0.00 C ATOM 0 H PHE A 8 -1.659 0.670 6.569 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.344 -2.041 5.527 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.801 -1.021 6.974 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.871 -2.320 5.800 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.000 -1.411 9.199 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.687 -4.458 6.245 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.455 -3.049 10.943 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.142 -6.093 7.988 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.023 -5.389 10.338 1.00 0.00 H new ATOM 127 N CYS A 9 -3.188 -1.230 3.704 1.00 0.00 N ATOM 128 CA CYS A 9 -3.739 -0.681 2.499 1.00 0.00 C ATOM 129 C CYS A 9 -4.905 -1.573 2.113 1.00 0.00 C ATOM 130 O CYS A 9 -5.015 -2.705 2.622 1.00 0.00 O ATOM 131 CB CYS A 9 -2.655 -0.688 1.414 1.00 0.00 C ATOM 132 SG CYS A 9 -2.997 0.285 -0.096 1.00 0.00 S ATOM 0 H CYS A 9 -3.383 -2.223 3.833 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.079 0.347 2.627 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.730 -0.317 1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.476 -1.722 1.119 1.00 0.00 H new ATOM 137 N SER A 10 -5.767 -1.107 1.268 1.00 0.00 N ATOM 138 CA SER A 10 -6.922 -1.881 0.872 1.00 0.00 C ATOM 139 C SER A 10 -7.245 -1.608 -0.573 1.00 0.00 C ATOM 140 O SER A 10 -6.678 -0.711 -1.153 1.00 0.00 O ATOM 141 CB SER A 10 -8.126 -1.545 1.775 1.00 0.00 C ATOM 142 OG SER A 10 -8.423 -0.152 1.764 1.00 0.00 O ATOM 0 H SER A 10 -5.701 -0.188 0.830 1.00 0.00 H new ATOM 0 HA SER A 10 -6.699 -2.942 0.986 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.999 -2.105 1.440 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.915 -1.864 2.796 1.00 0.00 H new ATOM 0 HG SER A 10 -9.192 0.023 2.346 1.00 0.00 H new ATOM 148 N LEU A 11 -8.155 -2.383 -1.156 1.00 0.00 N ATOM 149 CA LEU A 11 -8.577 -2.150 -2.535 1.00 0.00 C ATOM 150 C LEU A 11 -9.372 -0.854 -2.639 1.00 0.00 C ATOM 151 O LEU A 11 -9.530 -0.274 -3.722 1.00 0.00 O ATOM 152 CB LEU A 11 -9.341 -3.380 -3.115 1.00 0.00 C ATOM 153 CG LEU A 11 -10.658 -3.854 -2.433 1.00 0.00 C ATOM 154 CD1 LEU A 11 -11.828 -2.928 -2.724 1.00 0.00 C ATOM 155 CD2 LEU A 11 -11.001 -5.262 -2.874 1.00 0.00 C ATOM 0 H LEU A 11 -8.612 -3.172 -0.700 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.688 -2.030 -3.155 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.574 -3.159 -4.157 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.651 -4.224 -3.115 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.482 -3.835 -1.357 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.722 -3.303 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.600 -1.927 -2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.002 -2.888 -3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.924 -5.580 -2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.133 -5.282 -3.956 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.193 -5.938 -2.595 1.00 0.00 H new ATOM 167 N PHE A 12 -9.878 -0.427 -1.503 1.00 0.00 N ATOM 168 CA PHE A 12 -10.607 0.806 -1.391 1.00 0.00 C ATOM 169 C PHE A 12 -9.620 1.947 -1.238 1.00 0.00 C ATOM 170 O PHE A 12 -9.590 2.878 -2.039 1.00 0.00 O ATOM 171 CB PHE A 12 -11.540 0.798 -0.171 1.00 0.00 C ATOM 172 CG PHE A 12 -12.589 -0.276 -0.149 1.00 0.00 C ATOM 173 CD1 PHE A 12 -13.700 -0.190 -0.964 1.00 0.00 C ATOM 174 CD2 PHE A 12 -12.479 -1.356 0.715 1.00 0.00 C ATOM 175 CE1 PHE A 12 -14.682 -1.159 -0.928 1.00 0.00 C ATOM 176 CE2 PHE A 12 -13.458 -2.329 0.753 1.00 0.00 C ATOM 177 CZ PHE A 12 -14.559 -2.230 -0.071 1.00 0.00 C ATOM 0 H PHE A 12 -9.791 -0.936 -0.624 1.00 0.00 H new ATOM 0 HA PHE A 12 -11.212 0.928 -2.289 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -10.930 0.700 0.727 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.038 1.766 -0.114 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -13.802 0.647 -1.639 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -11.619 -1.436 1.364 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -15.546 -1.078 -1.571 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.361 -3.167 1.428 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.324 -2.992 -0.044 1.00 0.00 H new ATOM 187 N ARG A 13 -8.818 1.870 -0.200 1.00 0.00 N ATOM 188 CA ARG A 13 -7.842 2.889 0.086 1.00 0.00 C ATOM 189 C ARG A 13 -6.474 2.449 -0.366 1.00 0.00 C ATOM 190 O ARG A 13 -5.752 1.779 0.377 1.00 0.00 O ATOM 191 CB ARG A 13 -7.803 3.282 1.582 1.00 0.00 C ATOM 192 CG ARG A 13 -8.929 4.205 2.070 1.00 0.00 C ATOM 193 CD ARG A 13 -10.291 3.539 2.074 1.00 0.00 C ATOM 194 NE ARG A 13 -10.345 2.399 3.000 1.00 0.00 N ATOM 195 CZ ARG A 13 -11.443 1.693 3.297 1.00 0.00 C ATOM 196 NH1 ARG A 13 -12.620 2.022 2.764 1.00 0.00 N ATOM 197 NH2 ARG A 13 -11.357 0.676 4.141 1.00 0.00 N ATOM 0 H ARG A 13 -8.826 1.099 0.467 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.146 3.776 -0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.826 2.369 2.177 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.849 3.769 1.783 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.697 4.548 3.078 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.966 5.089 1.433 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.050 4.269 2.354 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.531 3.199 1.067 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.474 2.123 3.454 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.687 2.815 2.126 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.453 1.480 2.994 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.459 0.435 4.560 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.189 0.133 4.372 1.00 0.00 H new ATOM 211 N ILE A 14 -6.141 2.779 -1.596 1.00 0.00 N ATOM 212 CA ILE A 14 -4.832 2.457 -2.153 1.00 0.00 C ATOM 213 C ILE A 14 -3.943 3.682 -2.105 1.00 0.00 C ATOM 214 O ILE A 14 -2.771 3.646 -2.499 1.00 0.00 O ATOM 215 CB ILE A 14 -4.904 1.939 -3.612 1.00 0.00 C ATOM 216 CG1 ILE A 14 -5.577 2.958 -4.526 1.00 0.00 C ATOM 217 CG2 ILE A 14 -5.618 0.601 -3.681 1.00 0.00 C ATOM 218 CD1 ILE A 14 -5.584 2.549 -5.974 1.00 0.00 C ATOM 0 H ILE A 14 -6.760 3.274 -2.238 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.420 1.653 -1.543 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.882 1.796 -3.963 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.604 3.110 -4.194 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.065 3.916 -4.429 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.654 0.261 -4.716 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.080 -0.130 -3.077 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.633 0.710 -3.299 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.078 3.319 -6.567 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.559 2.425 -6.322 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.121 1.607 -6.083 1.00 0.00 H new ATOM 230 N GLY A 15 -4.510 4.766 -1.588 1.00 0.00 N ATOM 231 CA GLY A 15 -3.801 6.024 -1.452 1.00 0.00 C ATOM 232 C GLY A 15 -2.780 5.987 -0.342 1.00 0.00 C ATOM 233 O GLY A 15 -2.046 6.953 -0.123 1.00 0.00 O ATOM 0 H GLY A 15 -5.473 4.793 -1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.304 6.262 -2.392 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.517 6.823 -1.258 1.00 0.00 H new ATOM 237 N LEU A 16 -2.755 4.888 0.383 1.00 0.00 N ATOM 238 CA LEU A 16 -1.745 4.652 1.391 1.00 0.00 C ATOM 239 C LEU A 16 -0.408 4.467 0.715 1.00 0.00 C ATOM 240 O LEU A 16 0.625 4.862 1.231 1.00 0.00 O ATOM 241 CB LEU A 16 -2.067 3.408 2.244 1.00 0.00 C ATOM 242 CG LEU A 16 -3.072 3.562 3.399 1.00 0.00 C ATOM 243 CD1 LEU A 16 -2.570 4.569 4.417 1.00 0.00 C ATOM 244 CD2 LEU A 16 -4.460 3.930 2.904 1.00 0.00 C ATOM 0 H LEU A 16 -3.435 4.134 0.289 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.721 5.514 2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.443 2.634 1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.131 3.040 2.663 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.156 2.591 3.888 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.296 4.662 5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.616 4.231 4.823 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.437 5.538 3.935 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.135 4.028 3.754 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.415 4.876 2.365 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.827 3.150 2.237 1.00 0.00 H new ATOM 256 N CYS A 17 -0.440 3.889 -0.445 1.00 0.00 N ATOM 257 CA CYS A 17 0.753 3.643 -1.176 1.00 0.00 C ATOM 258 C CYS A 17 0.560 4.188 -2.563 1.00 0.00 C ATOM 259 O CYS A 17 0.115 3.481 -3.457 1.00 0.00 O ATOM 260 CB CYS A 17 1.018 2.144 -1.235 1.00 0.00 C ATOM 261 SG CYS A 17 0.731 1.291 0.354 1.00 0.00 S ATOM 0 H CYS A 17 -1.294 3.577 -0.907 1.00 0.00 H new ATOM 0 HA CYS A 17 1.605 4.124 -0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.378 1.700 -1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.049 1.977 -1.547 1.00 0.00 H new ATOM 266 N GLY A 18 0.793 5.463 -2.722 1.00 0.00 N ATOM 267 CA GLY A 18 0.593 6.078 -3.999 1.00 0.00 C ATOM 268 C GLY A 18 1.882 6.475 -4.634 1.00 0.00 C ATOM 269 O GLY A 18 2.491 7.456 -4.222 1.00 0.00 O ATOM 0 H GLY A 18 1.119 6.090 -1.986 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.063 5.388 -4.655 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.040 6.957 -3.883 1.00 0.00 H new ATOM 273 N ASP A 19 2.353 5.635 -5.563 1.00 0.00 N ATOM 274 CA ASP A 19 3.560 5.844 -6.401 1.00 0.00 C ATOM 275 C ASP A 19 4.858 5.688 -5.613 1.00 0.00 C ATOM 276 O ASP A 19 5.915 5.388 -6.159 1.00 0.00 O ATOM 277 CB ASP A 19 3.485 7.182 -7.120 1.00 0.00 C ATOM 278 CG ASP A 19 4.629 7.418 -8.082 1.00 0.00 C ATOM 279 OD1 ASP A 19 4.563 6.942 -9.228 1.00 0.00 O ATOM 280 OD2 ASP A 19 5.589 8.110 -7.720 1.00 0.00 O ATOM 0 H ASP A 19 1.890 4.750 -5.767 1.00 0.00 H new ATOM 0 HA ASP A 19 3.575 5.056 -7.154 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.544 7.239 -7.667 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.473 7.982 -6.380 1.00 0.00 H new ATOM 285 N LYS A 20 4.758 5.865 -4.333 1.00 0.00 N ATOM 286 CA LYS A 20 5.881 5.720 -3.425 1.00 0.00 C ATOM 287 C LYS A 20 6.115 4.254 -3.140 1.00 0.00 C ATOM 288 O LYS A 20 7.233 3.819 -2.906 1.00 0.00 O ATOM 289 CB LYS A 20 5.597 6.444 -2.122 1.00 0.00 C ATOM 290 CG LYS A 20 5.398 7.935 -2.274 1.00 0.00 C ATOM 291 CD LYS A 20 5.008 8.538 -0.954 1.00 0.00 C ATOM 292 CE LYS A 20 4.743 10.028 -1.070 1.00 0.00 C ATOM 293 NZ LYS A 20 4.237 10.596 0.191 1.00 0.00 N ATOM 0 H LYS A 20 3.885 6.119 -3.870 1.00 0.00 H new ATOM 0 HA LYS A 20 6.768 6.152 -3.889 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.705 6.014 -1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.423 6.267 -1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.316 8.398 -2.638 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.625 8.133 -3.016 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.116 8.039 -0.576 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.802 8.366 -0.227 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.663 10.539 -1.355 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.019 10.207 -1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.069 11.615 0.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.346 10.126 0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.938 10.448 0.944 1.00 0.00 H new ATOM 307 N CYS A 21 5.040 3.510 -3.189 1.00 0.00 N ATOM 308 CA CYS A 21 5.023 2.107 -2.929 1.00 0.00 C ATOM 309 C CYS A 21 3.742 1.547 -3.480 1.00 0.00 C ATOM 310 O CYS A 21 2.902 2.312 -3.999 1.00 0.00 O ATOM 311 CB CYS A 21 5.153 1.842 -1.426 1.00 0.00 C ATOM 312 SG CYS A 21 4.263 3.030 -0.380 1.00 0.00 S ATOM 0 H CYS A 21 4.121 3.887 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 21 5.868 1.618 -3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.784 0.839 -1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.209 1.857 -1.156 1.00 0.00 H new ATOM 317 N THR A 22 3.564 0.268 -3.378 1.00 0.00 N ATOM 318 CA THR A 22 2.416 -0.374 -3.928 1.00 0.00 C ATOM 319 C THR A 22 1.857 -1.346 -2.896 1.00 0.00 C ATOM 320 O THR A 22 2.607 -1.858 -2.059 1.00 0.00 O ATOM 321 CB THR A 22 2.829 -1.120 -5.229 1.00 0.00 C ATOM 322 OG1 THR A 22 3.453 -0.181 -6.125 1.00 0.00 O ATOM 323 CG2 THR A 22 1.629 -1.743 -5.930 1.00 0.00 C ATOM 0 H THR A 22 4.215 -0.362 -2.909 1.00 0.00 H new ATOM 0 HA THR A 22 1.646 0.356 -4.176 1.00 0.00 H new ATOM 0 HB THR A 22 3.516 -1.921 -4.956 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.075 -0.656 -6.715 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.961 -2.254 -6.834 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.150 -2.459 -5.263 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.917 -0.962 -6.196 1.00 0.00 H new ATOM 331 N CYS A 23 0.563 -1.548 -2.901 1.00 0.00 N ATOM 332 CA CYS A 23 -0.036 -2.481 -2.002 1.00 0.00 C ATOM 333 C CYS A 23 -0.839 -3.486 -2.795 1.00 0.00 C ATOM 334 O CYS A 23 -1.454 -3.143 -3.818 1.00 0.00 O ATOM 335 CB CYS A 23 -0.916 -1.778 -0.955 1.00 0.00 C ATOM 336 SG CYS A 23 -2.392 -0.920 -1.616 1.00 0.00 S ATOM 0 H CYS A 23 -0.091 -1.073 -3.523 1.00 0.00 H new ATOM 0 HA CYS A 23 0.754 -2.996 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.244 -2.518 -0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.304 -1.052 -0.420 1.00 0.00 H new ATOM 341 N VAL A 24 -0.772 -4.718 -2.398 1.00 0.00 N ATOM 342 CA VAL A 24 -1.523 -5.756 -3.039 1.00 0.00 C ATOM 343 C VAL A 24 -2.562 -6.294 -2.063 1.00 0.00 C ATOM 344 O VAL A 24 -2.212 -7.005 -1.107 1.00 0.00 O ATOM 345 CB VAL A 24 -0.611 -6.917 -3.526 1.00 0.00 C ATOM 346 CG1 VAL A 24 -1.430 -7.990 -4.224 1.00 0.00 C ATOM 347 CG2 VAL A 24 0.483 -6.398 -4.452 1.00 0.00 C ATOM 0 H VAL A 24 -0.195 -5.035 -1.619 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.009 -5.331 -3.917 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.137 -7.360 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.771 -8.792 -4.556 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.170 -8.391 -3.531 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.938 -7.557 -5.086 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.108 -7.229 -4.779 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.029 -5.922 -5.321 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.096 -5.671 -3.919 1.00 0.00 H new ATOM 357 N PRO A 25 -3.835 -5.893 -2.228 1.00 0.00 N ATOM 358 CA PRO A 25 -4.937 -6.392 -1.408 1.00 0.00 C ATOM 359 C PRO A 25 -5.178 -7.875 -1.666 1.00 0.00 C ATOM 360 O PRO A 25 -5.041 -8.347 -2.805 1.00 0.00 O ATOM 361 CB PRO A 25 -6.148 -5.572 -1.884 1.00 0.00 C ATOM 362 CG PRO A 25 -5.568 -4.407 -2.607 1.00 0.00 C ATOM 363 CD PRO A 25 -4.298 -4.901 -3.214 1.00 0.00 C ATOM 0 HA PRO A 25 -4.741 -6.291 -0.341 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.791 -6.161 -2.538 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.760 -5.248 -1.042 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -6.252 -4.041 -3.373 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -5.380 -3.577 -1.926 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -4.465 -5.350 -4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.575 -4.097 -3.351 1.00 0.00 H new ATOM 371 N LEU A 26 -5.501 -8.611 -0.633 1.00 0.00 N ATOM 372 CA LEU A 26 -5.748 -10.020 -0.771 1.00 0.00 C ATOM 373 C LEU A 26 -6.781 -10.523 0.259 1.00 0.00 C ATOM 374 O LEU A 26 -6.435 -10.827 1.396 1.00 0.00 O ATOM 375 CB LEU A 26 -4.430 -10.865 -0.704 1.00 0.00 C ATOM 376 CG LEU A 26 -3.611 -10.883 0.616 1.00 0.00 C ATOM 377 CD1 LEU A 26 -2.515 -11.908 0.522 1.00 0.00 C ATOM 378 CD2 LEU A 26 -2.999 -9.531 0.935 1.00 0.00 C ATOM 0 H LEU A 26 -5.599 -8.253 0.317 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.172 -10.162 -1.765 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.688 -11.896 -0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.770 -10.509 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.303 -11.135 1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.944 -11.916 1.450 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.951 -12.893 0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.854 -11.659 -0.308 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.437 -9.597 1.867 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.329 -9.235 0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.791 -8.789 1.040 1.00 0.00 H new ATOM 390 N PRO A 27 -8.077 -10.549 -0.087 1.00 0.00 N ATOM 391 CA PRO A 27 -8.616 -10.005 -1.338 1.00 0.00 C ATOM 392 C PRO A 27 -8.967 -8.513 -1.212 1.00 0.00 C ATOM 393 O PRO A 27 -8.877 -7.760 -2.177 1.00 0.00 O ATOM 394 CB PRO A 27 -9.919 -10.822 -1.538 1.00 0.00 C ATOM 395 CG PRO A 27 -9.943 -11.825 -0.423 1.00 0.00 C ATOM 396 CD PRO A 27 -9.127 -11.227 0.671 1.00 0.00 C ATOM 0 HA PRO A 27 -7.902 -10.079 -2.159 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -10.796 -10.176 -1.502 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -9.926 -11.316 -2.510 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -10.963 -12.018 -0.091 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -9.527 -12.780 -0.745 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -9.705 -10.534 1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -8.724 -11.984 1.343 1.00 0.00 H new ATOM 404 N ILE A 28 -9.307 -8.089 -0.005 1.00 0.00 N ATOM 405 CA ILE A 28 -9.788 -6.734 0.224 1.00 0.00 C ATOM 406 C ILE A 28 -8.696 -5.849 0.817 1.00 0.00 C ATOM 407 O ILE A 28 -8.466 -4.729 0.349 1.00 0.00 O ATOM 408 CB ILE A 28 -11.034 -6.738 1.154 1.00 0.00 C ATOM 409 CG1 ILE A 28 -12.109 -7.673 0.575 1.00 0.00 C ATOM 410 CG2 ILE A 28 -11.589 -5.321 1.315 1.00 0.00 C ATOM 411 CD1 ILE A 28 -13.335 -7.826 1.444 1.00 0.00 C ATOM 0 H ILE A 28 -9.259 -8.666 0.835 1.00 0.00 H new ATOM 0 HA ILE A 28 -10.074 -6.322 -0.744 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.739 -7.101 2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -12.415 -7.295 -0.401 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -11.669 -8.657 0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -12.461 -5.344 1.969 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.824 -4.678 1.751 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -11.878 -4.930 0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -14.041 -8.501 0.961 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -13.046 -8.235 2.412 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -13.804 -6.852 1.587 1.00 0.00 H new ATOM 423 N PHE A 29 -8.030 -6.344 1.827 1.00 0.00 N ATOM 424 CA PHE A 29 -6.966 -5.616 2.489 1.00 0.00 C ATOM 425 C PHE A 29 -5.644 -6.254 2.157 1.00 0.00 C ATOM 426 O PHE A 29 -5.598 -7.447 1.841 1.00 0.00 O ATOM 427 CB PHE A 29 -7.173 -5.597 4.011 1.00 0.00 C ATOM 428 CG PHE A 29 -8.389 -4.832 4.455 1.00 0.00 C ATOM 429 CD1 PHE A 29 -9.619 -5.459 4.585 1.00 0.00 C ATOM 430 CD2 PHE A 29 -8.300 -3.482 4.738 1.00 0.00 C ATOM 431 CE1 PHE A 29 -10.733 -4.752 4.984 1.00 0.00 C ATOM 432 CE2 PHE A 29 -9.411 -2.770 5.138 1.00 0.00 C ATOM 433 CZ PHE A 29 -10.629 -3.406 5.261 1.00 0.00 C ATOM 0 H PHE A 29 -8.207 -7.268 2.220 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.977 -4.585 2.135 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -7.252 -6.623 4.369 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.291 -5.162 4.482 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -9.705 -6.514 4.371 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.349 -2.979 4.645 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -11.686 -5.252 5.079 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -9.328 -1.715 5.355 1.00 0.00 H new ATOM 0 HZ PHE A 29 -11.500 -2.850 5.574 1.00 0.00 H new ATOM 443 N GLY A 30 -4.589 -5.494 2.206 1.00 0.00 N ATOM 444 CA GLY A 30 -3.290 -6.018 1.904 1.00 0.00 C ATOM 445 C GLY A 30 -2.205 -5.210 2.539 1.00 0.00 C ATOM 446 O GLY A 30 -2.480 -4.188 3.185 1.00 0.00 O ATOM 0 H GLY A 30 -4.604 -4.505 2.454 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.225 -7.050 2.250 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.147 -6.034 0.824 1.00 0.00 H new ATOM 450 N LEU A 31 -0.990 -5.644 2.359 1.00 0.00 N ATOM 451 CA LEU A 31 0.151 -4.964 2.916 1.00 0.00 C ATOM 452 C LEU A 31 0.758 -4.053 1.872 1.00 0.00 C ATOM 453 O LEU A 31 0.470 -4.181 0.675 1.00 0.00 O ATOM 454 CB LEU A 31 1.196 -5.970 3.407 1.00 0.00 C ATOM 455 CG LEU A 31 0.751 -6.929 4.514 1.00 0.00 C ATOM 456 CD1 LEU A 31 1.867 -7.896 4.852 1.00 0.00 C ATOM 457 CD2 LEU A 31 0.325 -6.159 5.759 1.00 0.00 C ATOM 0 H LEU A 31 -0.759 -6.480 1.822 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.178 -4.370 3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.527 -6.563 2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.063 -5.415 3.764 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.107 -7.495 4.151 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.536 -8.572 5.641 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.129 -8.473 3.965 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.740 -7.339 5.193 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.013 -6.861 6.532 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.163 -5.566 6.125 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.506 -5.499 5.512 1.00 0.00 H new ATOM 469 N CYS A 32 1.573 -3.154 2.309 1.00 0.00 N ATOM 470 CA CYS A 32 2.215 -2.218 1.441 1.00 0.00 C ATOM 471 C CYS A 32 3.681 -2.581 1.339 1.00 0.00 C ATOM 472 O CYS A 32 4.309 -2.967 2.349 1.00 0.00 O ATOM 473 CB CYS A 32 2.054 -0.812 1.995 1.00 0.00 C ATOM 474 SG CYS A 32 2.518 0.493 0.843 1.00 0.00 S ATOM 0 H CYS A 32 1.818 -3.044 3.293 1.00 0.00 H new ATOM 0 HA CYS A 32 1.762 -2.251 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.015 -0.667 2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.659 -0.717 2.897 1.00 0.00 H new ATOM 479 N VAL A 33 4.229 -2.468 0.159 1.00 0.00 N ATOM 480 CA VAL A 33 5.582 -2.861 -0.092 1.00 0.00 C ATOM 481 C VAL A 33 6.253 -1.807 -0.988 1.00 0.00 C ATOM 482 O VAL A 33 5.589 -1.239 -1.880 1.00 0.00 O ATOM 483 CB VAL A 33 5.610 -4.284 -0.770 1.00 0.00 C ATOM 484 CG1 VAL A 33 4.939 -4.290 -2.142 1.00 0.00 C ATOM 485 CG2 VAL A 33 7.009 -4.850 -0.858 1.00 0.00 C ATOM 0 H VAL A 33 3.743 -2.098 -0.658 1.00 0.00 H new ATOM 0 HA VAL A 33 6.133 -2.925 0.847 1.00 0.00 H new ATOM 0 HB VAL A 33 5.029 -4.935 -0.117 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.986 -5.293 -2.565 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.897 -3.988 -2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.455 -3.593 -2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.975 -5.831 -1.332 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.635 -4.182 -1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.426 -4.946 0.144 1.00 0.00 H new ATOM 495 N PRO A 34 7.528 -1.444 -0.714 1.00 0.00 N ATOM 496 CA PRO A 34 8.280 -0.553 -1.589 1.00 0.00 C ATOM 497 C PRO A 34 8.363 -1.163 -2.983 1.00 0.00 C ATOM 498 O PRO A 34 8.709 -2.343 -3.137 1.00 0.00 O ATOM 499 CB PRO A 34 9.678 -0.472 -0.943 1.00 0.00 C ATOM 500 CG PRO A 34 9.727 -1.598 0.034 1.00 0.00 C ATOM 501 CD PRO A 34 8.313 -1.835 0.470 1.00 0.00 C ATOM 0 HA PRO A 34 7.823 0.431 -1.696 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.464 -0.567 -1.693 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.826 0.487 -0.446 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.148 -2.493 -0.424 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.360 -1.348 0.885 1.00 0.00 H new ATOM 0 HD2 PRO A 34 8.144 -2.877 0.740 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.054 -1.234 1.342 1.00 0.00 H new ATOM 509 N ASP A 35 8.075 -0.382 -3.978 1.00 0.00 N ATOM 510 CA ASP A 35 7.995 -0.890 -5.326 1.00 0.00 C ATOM 511 C ASP A 35 9.375 -0.842 -5.886 1.00 0.00 C ATOM 512 O ASP A 35 9.865 -1.793 -6.492 1.00 0.00 O ATOM 513 CB ASP A 35 7.083 -0.007 -6.165 1.00 0.00 C ATOM 514 CG ASP A 35 6.619 -0.678 -7.442 1.00 0.00 C ATOM 515 OD1 ASP A 35 5.477 -1.200 -7.467 1.00 0.00 O ATOM 516 OD2 ASP A 35 7.358 -0.693 -8.450 1.00 0.00 O ATOM 0 H ASP A 35 7.889 0.617 -3.888 1.00 0.00 H new ATOM 0 HA ASP A 35 7.593 -1.903 -5.333 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.213 0.274 -5.572 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.609 0.914 -6.416 1.00 0.00 H new