USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 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 123:sc= 0.557 USER MOD Single : A 10 SER OG : rot -109:sc= 0.634 USER MOD Single : A 20 LYS NZ :NH3+ -108:sc= -0.0517 (180deg=-0.82) USER MOD Single : A 22 THR OG1 : rot 85:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 6.745 4.606 2.001 1.00 0.00 N ATOM 61 CA CYS A 4 5.405 4.212 1.654 1.00 0.00 C ATOM 62 C CYS A 4 4.463 5.005 2.505 1.00 0.00 C ATOM 63 O CYS A 4 3.396 5.433 2.047 1.00 0.00 O ATOM 64 CB CYS A 4 5.217 2.730 1.942 1.00 0.00 C ATOM 65 SG CYS A 4 6.455 1.697 1.132 1.00 0.00 S ATOM 0 HA CYS A 4 5.216 4.393 0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.261 2.565 3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.224 2.424 1.613 1.00 0.00 H new ATOM 70 N ASP A 5 4.889 5.173 3.771 1.00 0.00 N ATOM 71 CA ASP A 5 4.214 5.956 4.805 1.00 0.00 C ATOM 72 C ASP A 5 2.961 5.243 5.337 1.00 0.00 C ATOM 73 O ASP A 5 2.221 5.744 6.193 1.00 0.00 O ATOM 74 CB ASP A 5 3.943 7.392 4.323 1.00 0.00 C ATOM 75 CG ASP A 5 3.279 8.246 5.354 1.00 0.00 C ATOM 76 OD1 ASP A 5 2.205 8.795 5.069 1.00 0.00 O ATOM 77 OD2 ASP A 5 3.811 8.367 6.475 1.00 0.00 O ATOM 0 H ASP A 5 5.751 4.745 4.109 1.00 0.00 H new ATOM 0 HA ASP A 5 4.886 6.040 5.659 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.886 7.854 4.031 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.316 7.357 3.432 1.00 0.00 H new ATOM 82 N SER A 6 2.770 4.047 4.895 1.00 0.00 N ATOM 83 CA SER A 6 1.641 3.273 5.284 1.00 0.00 C ATOM 84 C SER A 6 1.998 1.797 5.310 1.00 0.00 C ATOM 85 O SER A 6 2.663 1.288 4.393 1.00 0.00 O ATOM 86 CB SER A 6 0.462 3.541 4.350 1.00 0.00 C ATOM 87 OG SER A 6 0.096 4.912 4.405 1.00 0.00 O ATOM 0 H SER A 6 3.400 3.574 4.247 1.00 0.00 H new ATOM 0 HA SER A 6 1.343 3.566 6.291 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.728 3.269 3.329 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.386 2.919 4.635 1.00 0.00 H new ATOM 0 HG SER A 6 0.133 5.297 3.504 1.00 0.00 H new ATOM 93 N PRO A 7 1.613 1.103 6.379 1.00 0.00 N ATOM 94 CA PRO A 7 1.860 -0.323 6.508 1.00 0.00 C ATOM 95 C PRO A 7 0.856 -1.142 5.686 1.00 0.00 C ATOM 96 O PRO A 7 1.228 -2.050 4.934 1.00 0.00 O ATOM 97 CB PRO A 7 1.684 -0.580 8.010 1.00 0.00 C ATOM 98 CG PRO A 7 0.770 0.498 8.500 1.00 0.00 C ATOM 99 CD PRO A 7 0.920 1.669 7.559 1.00 0.00 C ATOM 0 HA PRO A 7 2.842 -0.616 6.137 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.258 -1.567 8.191 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.642 -0.546 8.528 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.262 0.149 8.519 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.027 0.787 9.519 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.049 2.088 7.288 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.500 2.473 8.013 1.00 0.00 H new ATOM 107 N PHE A 8 -0.401 -0.774 5.793 1.00 0.00 N ATOM 108 CA PHE A 8 -1.459 -1.461 5.129 1.00 0.00 C ATOM 109 C PHE A 8 -2.152 -0.547 4.157 1.00 0.00 C ATOM 110 O PHE A 8 -1.886 0.658 4.123 1.00 0.00 O ATOM 111 CB PHE A 8 -2.444 -2.081 6.131 1.00 0.00 C ATOM 112 CG PHE A 8 -1.854 -3.216 6.926 1.00 0.00 C ATOM 113 CD1 PHE A 8 -1.284 -2.996 8.169 1.00 0.00 C ATOM 114 CD2 PHE A 8 -1.859 -4.503 6.417 1.00 0.00 C ATOM 115 CE1 PHE A 8 -0.733 -4.037 8.887 1.00 0.00 C ATOM 116 CE2 PHE A 8 -1.312 -5.551 7.129 1.00 0.00 C ATOM 117 CZ PHE A 8 -0.747 -5.318 8.367 1.00 0.00 C ATOM 0 H PHE A 8 -0.709 0.021 6.353 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.026 -2.285 4.562 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.788 -1.307 6.817 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.320 -2.442 5.592 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.271 -1.998 8.581 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.298 -4.690 5.448 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.291 -3.852 9.855 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.326 -6.550 6.719 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.317 -6.135 8.928 1.00 0.00 H new ATOM 127 N CYS A 9 -3.012 -1.119 3.382 1.00 0.00 N ATOM 128 CA CYS A 9 -3.692 -0.457 2.309 1.00 0.00 C ATOM 129 C CYS A 9 -4.824 -1.392 1.899 1.00 0.00 C ATOM 130 O CYS A 9 -4.943 -2.494 2.460 1.00 0.00 O ATOM 131 CB CYS A 9 -2.659 -0.276 1.188 1.00 0.00 C ATOM 132 SG CYS A 9 -3.206 0.446 -0.394 1.00 0.00 S ATOM 0 H CYS A 9 -3.274 -2.100 3.479 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.105 0.519 2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.855 0.349 1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.228 -1.254 0.974 1.00 0.00 H new ATOM 137 N SER A 10 -5.662 -0.995 0.992 1.00 0.00 N ATOM 138 CA SER A 10 -6.754 -1.834 0.560 1.00 0.00 C ATOM 139 C SER A 10 -7.022 -1.566 -0.898 1.00 0.00 C ATOM 140 O SER A 10 -6.564 -0.578 -1.420 1.00 0.00 O ATOM 141 CB SER A 10 -8.008 -1.516 1.379 1.00 0.00 C ATOM 142 OG SER A 10 -7.758 -1.628 2.769 1.00 0.00 O ATOM 0 H SER A 10 -5.616 -0.088 0.528 1.00 0.00 H new ATOM 0 HA SER A 10 -6.493 -2.882 0.705 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.349 -0.506 1.149 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.812 -2.196 1.096 1.00 0.00 H new ATOM 0 HG SER A 10 -8.221 -2.416 3.122 1.00 0.00 H new ATOM 148 N LEU A 11 -7.767 -2.430 -1.551 1.00 0.00 N ATOM 149 CA LEU A 11 -8.117 -2.201 -2.950 1.00 0.00 C ATOM 150 C LEU A 11 -9.059 -1.000 -3.085 1.00 0.00 C ATOM 151 O LEU A 11 -9.068 -0.312 -4.100 1.00 0.00 O ATOM 152 CB LEU A 11 -8.670 -3.493 -3.610 1.00 0.00 C ATOM 153 CG LEU A 11 -9.947 -4.137 -3.024 1.00 0.00 C ATOM 154 CD1 LEU A 11 -11.207 -3.444 -3.510 1.00 0.00 C ATOM 155 CD2 LEU A 11 -9.996 -5.609 -3.357 1.00 0.00 C ATOM 0 H LEU A 11 -8.142 -3.289 -1.149 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.211 -1.947 -3.501 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.863 -3.271 -4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.879 -4.243 -3.583 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.904 -4.017 -1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.080 -3.929 -3.074 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.185 -2.397 -3.209 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.261 -3.508 -4.597 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.901 -6.047 -2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.999 -5.737 -4.439 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.123 -6.107 -2.935 1.00 0.00 H new ATOM 167 N PHE A 12 -9.833 -0.754 -2.035 1.00 0.00 N ATOM 168 CA PHE A 12 -10.739 0.387 -1.992 1.00 0.00 C ATOM 169 C PHE A 12 -9.981 1.649 -1.643 1.00 0.00 C ATOM 170 O PHE A 12 -10.342 2.740 -2.071 1.00 0.00 O ATOM 171 CB PHE A 12 -11.848 0.196 -0.944 1.00 0.00 C ATOM 172 CG PHE A 12 -12.772 -0.956 -1.184 1.00 0.00 C ATOM 173 CD1 PHE A 12 -13.775 -0.870 -2.131 1.00 0.00 C ATOM 174 CD2 PHE A 12 -12.653 -2.118 -0.446 1.00 0.00 C ATOM 175 CE1 PHE A 12 -14.636 -1.925 -2.339 1.00 0.00 C ATOM 176 CE2 PHE A 12 -13.511 -3.174 -0.652 1.00 0.00 C ATOM 177 CZ PHE A 12 -14.502 -3.075 -1.599 1.00 0.00 C ATOM 0 H PHE A 12 -9.851 -1.334 -1.196 1.00 0.00 H new ATOM 0 HA PHE A 12 -11.189 0.469 -2.981 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.382 0.067 0.033 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.440 1.110 -0.897 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -13.885 0.033 -2.713 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -11.877 -2.198 0.301 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -15.415 -1.848 -3.083 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.406 -4.078 -0.071 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.177 -3.903 -1.762 1.00 0.00 H new ATOM 187 N ARG A 13 -8.940 1.501 -0.857 1.00 0.00 N ATOM 188 CA ARG A 13 -8.183 2.633 -0.367 1.00 0.00 C ATOM 189 C ARG A 13 -6.728 2.434 -0.704 1.00 0.00 C ATOM 190 O ARG A 13 -5.982 1.829 0.064 1.00 0.00 O ATOM 191 CB ARG A 13 -8.357 2.808 1.161 1.00 0.00 C ATOM 192 CG ARG A 13 -9.802 2.830 1.651 1.00 0.00 C ATOM 193 CD ARG A 13 -10.633 3.902 0.963 1.00 0.00 C ATOM 194 NE ARG A 13 -12.040 3.822 1.375 1.00 0.00 N ATOM 195 CZ ARG A 13 -13.100 3.779 0.549 1.00 0.00 C ATOM 196 NH1 ARG A 13 -12.941 3.821 -0.777 1.00 0.00 N ATOM 197 NH2 ARG A 13 -14.319 3.700 1.058 1.00 0.00 N ATOM 0 H ARG A 13 -8.593 0.596 -0.539 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.556 3.538 -0.847 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.831 1.998 1.666 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.874 3.738 1.462 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.256 1.855 1.477 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.815 3.000 2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.235 4.887 1.205 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.560 3.786 -0.118 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.230 3.797 2.377 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.005 3.887 -1.177 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.756 3.787 -1.390 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.449 3.672 2.069 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.129 3.667 0.439 1.00 0.00 H new ATOM 211 N ILE A 14 -6.349 2.880 -1.879 1.00 0.00 N ATOM 212 CA ILE A 14 -4.978 2.719 -2.370 1.00 0.00 C ATOM 213 C ILE A 14 -4.180 3.995 -2.169 1.00 0.00 C ATOM 214 O ILE A 14 -2.988 4.068 -2.480 1.00 0.00 O ATOM 215 CB ILE A 14 -4.950 2.318 -3.869 1.00 0.00 C ATOM 216 CG1 ILE A 14 -5.768 3.315 -4.712 1.00 0.00 C ATOM 217 CG2 ILE A 14 -5.453 0.892 -4.057 1.00 0.00 C ATOM 218 CD1 ILE A 14 -5.774 3.023 -6.193 1.00 0.00 C ATOM 0 H ILE A 14 -6.970 3.364 -2.527 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.523 1.915 -1.791 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.917 2.354 -4.216 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.796 3.319 -4.351 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.371 4.318 -4.553 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.424 0.633 -5.115 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.817 0.205 -3.498 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.477 0.817 -3.692 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.373 3.773 -6.709 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.753 3.049 -6.573 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.201 2.035 -6.367 1.00 0.00 H new ATOM 230 N GLY A 15 -4.846 4.987 -1.625 1.00 0.00 N ATOM 231 CA GLY A 15 -4.248 6.279 -1.386 1.00 0.00 C ATOM 232 C GLY A 15 -3.347 6.307 -0.169 1.00 0.00 C ATOM 233 O GLY A 15 -2.679 7.317 0.088 1.00 0.00 O ATOM 0 H GLY A 15 -5.822 4.920 -1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.671 6.572 -2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.038 7.020 -1.262 1.00 0.00 H new ATOM 237 N LEU A 16 -3.349 5.229 0.601 1.00 0.00 N ATOM 238 CA LEU A 16 -2.463 5.122 1.756 1.00 0.00 C ATOM 239 C LEU A 16 -1.017 5.135 1.290 1.00 0.00 C ATOM 240 O LEU A 16 -0.217 5.950 1.744 1.00 0.00 O ATOM 241 CB LEU A 16 -2.754 3.861 2.615 1.00 0.00 C ATOM 242 CG LEU A 16 -4.023 3.872 3.501 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.000 5.036 4.483 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.297 3.887 2.674 1.00 0.00 C ATOM 0 H LEU A 16 -3.950 4.419 0.450 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.649 5.983 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.821 3.006 1.943 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.894 3.690 3.263 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.018 2.944 4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.904 5.017 5.091 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.126 4.950 5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.953 5.976 3.932 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.162 3.894 3.338 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.313 4.778 2.047 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.332 2.999 2.043 1.00 0.00 H new ATOM 256 N CYS A 17 -0.710 4.271 0.347 1.00 0.00 N ATOM 257 CA CYS A 17 0.619 4.199 -0.215 1.00 0.00 C ATOM 258 C CYS A 17 0.939 5.488 -0.949 1.00 0.00 C ATOM 259 O CYS A 17 0.168 5.927 -1.806 1.00 0.00 O ATOM 260 CB CYS A 17 0.725 3.019 -1.178 1.00 0.00 C ATOM 261 SG CYS A 17 0.397 1.402 -0.416 1.00 0.00 S ATOM 0 H CYS A 17 -1.371 3.603 -0.049 1.00 0.00 H new ATOM 0 HA CYS A 17 1.334 4.058 0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.023 3.170 -1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.725 3.007 -1.612 1.00 0.00 H new ATOM 266 N GLY A 18 2.064 6.096 -0.611 1.00 0.00 N ATOM 267 CA GLY A 18 2.476 7.344 -1.236 1.00 0.00 C ATOM 268 C GLY A 18 3.019 7.190 -2.664 1.00 0.00 C ATOM 269 O GLY A 18 4.039 7.793 -3.003 1.00 0.00 O ATOM 0 H GLY A 18 2.711 5.745 0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.625 8.025 -1.256 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.243 7.810 -0.617 1.00 0.00 H new ATOM 273 N ASP A 19 2.364 6.324 -3.467 1.00 0.00 N ATOM 274 CA ASP A 19 2.623 6.087 -4.907 1.00 0.00 C ATOM 275 C ASP A 19 3.931 5.350 -5.194 1.00 0.00 C ATOM 276 O ASP A 19 4.055 4.612 -6.168 1.00 0.00 O ATOM 277 CB ASP A 19 2.525 7.396 -5.666 1.00 0.00 C ATOM 278 CG ASP A 19 2.878 7.284 -7.126 1.00 0.00 C ATOM 279 OD1 ASP A 19 4.005 7.664 -7.495 1.00 0.00 O ATOM 280 OD2 ASP A 19 2.033 6.854 -7.930 1.00 0.00 O ATOM 0 H ASP A 19 1.604 5.743 -3.114 1.00 0.00 H new ATOM 0 HA ASP A 19 1.849 5.407 -5.263 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.509 7.781 -5.577 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.185 8.126 -5.198 1.00 0.00 H new ATOM 285 N LYS A 20 4.847 5.484 -4.299 1.00 0.00 N ATOM 286 CA LYS A 20 6.196 4.916 -4.435 1.00 0.00 C ATOM 287 C LYS A 20 6.224 3.495 -3.896 1.00 0.00 C ATOM 288 O LYS A 20 7.258 2.810 -3.885 1.00 0.00 O ATOM 289 CB LYS A 20 7.173 5.807 -3.696 1.00 0.00 C ATOM 290 CG LYS A 20 7.077 7.244 -4.161 1.00 0.00 C ATOM 291 CD LYS A 20 7.918 8.164 -3.332 1.00 0.00 C ATOM 292 CE LYS A 20 7.585 9.621 -3.633 1.00 0.00 C ATOM 293 NZ LYS A 20 6.149 9.931 -3.373 1.00 0.00 N ATOM 0 H LYS A 20 4.704 5.995 -3.428 1.00 0.00 H new ATOM 0 HA LYS A 20 6.482 4.871 -5.486 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.975 5.756 -2.625 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.188 5.441 -3.850 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.390 7.309 -5.203 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.037 7.569 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.754 7.960 -2.274 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.973 7.979 -3.532 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.212 10.270 -3.022 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.820 9.839 -4.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.653 10.061 -4.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.714 9.145 -2.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.078 10.803 -2.811 1.00 0.00 H new ATOM 307 N CYS A 21 5.082 3.068 -3.465 1.00 0.00 N ATOM 308 CA CYS A 21 4.868 1.766 -2.960 1.00 0.00 C ATOM 309 C CYS A 21 3.498 1.383 -3.402 1.00 0.00 C ATOM 310 O CYS A 21 2.670 2.265 -3.656 1.00 0.00 O ATOM 311 CB CYS A 21 4.935 1.750 -1.443 1.00 0.00 C ATOM 312 SG CYS A 21 6.464 2.434 -0.742 1.00 0.00 S ATOM 0 H CYS A 21 4.242 3.647 -3.458 1.00 0.00 H new ATOM 0 HA CYS A 21 5.631 1.077 -3.323 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.088 2.312 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.822 0.722 -1.099 1.00 0.00 H new ATOM 317 N THR A 22 3.252 0.133 -3.500 1.00 0.00 N ATOM 318 CA THR A 22 1.999 -0.340 -3.964 1.00 0.00 C ATOM 319 C THR A 22 1.507 -1.380 -2.982 1.00 0.00 C ATOM 320 O THR A 22 2.315 -2.057 -2.343 1.00 0.00 O ATOM 321 CB THR A 22 2.161 -0.962 -5.364 1.00 0.00 C ATOM 322 OG1 THR A 22 2.876 -0.045 -6.222 1.00 0.00 O ATOM 323 CG2 THR A 22 0.813 -1.257 -5.980 1.00 0.00 C ATOM 0 H THR A 22 3.918 -0.601 -3.259 1.00 0.00 H new ATOM 0 HA THR A 22 1.282 0.478 -4.037 1.00 0.00 H new ATOM 0 HB THR A 22 2.717 -1.894 -5.262 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.840 -0.158 -6.090 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.953 -1.696 -6.968 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.269 -1.957 -5.346 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.244 -0.332 -6.071 1.00 0.00 H new ATOM 331 N CYS A 23 0.228 -1.483 -2.810 1.00 0.00 N ATOM 332 CA CYS A 23 -0.285 -2.448 -1.909 1.00 0.00 C ATOM 333 C CYS A 23 -0.841 -3.640 -2.633 1.00 0.00 C ATOM 334 O CYS A 23 -1.362 -3.518 -3.753 1.00 0.00 O ATOM 335 CB CYS A 23 -1.302 -1.838 -0.962 1.00 0.00 C ATOM 336 SG CYS A 23 -2.745 -1.019 -1.734 1.00 0.00 S ATOM 0 H CYS A 23 -0.473 -0.911 -3.282 1.00 0.00 H new ATOM 0 HA CYS A 23 0.548 -2.803 -1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.668 -2.624 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.790 -1.108 -0.335 1.00 0.00 H new ATOM 341 N VAL A 24 -0.672 -4.791 -2.029 1.00 0.00 N ATOM 342 CA VAL A 24 -1.191 -6.027 -2.551 1.00 0.00 C ATOM 343 C VAL A 24 -2.400 -6.401 -1.704 1.00 0.00 C ATOM 344 O VAL A 24 -2.239 -6.856 -0.572 1.00 0.00 O ATOM 345 CB VAL A 24 -0.136 -7.171 -2.470 1.00 0.00 C ATOM 346 CG1 VAL A 24 -0.661 -8.448 -3.122 1.00 0.00 C ATOM 347 CG2 VAL A 24 1.185 -6.747 -3.104 1.00 0.00 C ATOM 0 H VAL A 24 -0.164 -4.895 -1.151 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.455 -5.897 -3.601 1.00 0.00 H new ATOM 0 HB VAL A 24 0.046 -7.378 -1.416 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.095 -9.230 -3.051 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.567 -8.772 -2.610 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.886 -8.255 -4.171 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.902 -7.565 -3.033 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.022 -6.498 -4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.577 -5.875 -2.580 1.00 0.00 H new ATOM 357 N PRO A 25 -3.619 -6.136 -2.187 1.00 0.00 N ATOM 358 CA PRO A 25 -4.831 -6.433 -1.448 1.00 0.00 C ATOM 359 C PRO A 25 -5.164 -7.912 -1.484 1.00 0.00 C ATOM 360 O PRO A 25 -5.399 -8.504 -2.559 1.00 0.00 O ATOM 361 CB PRO A 25 -5.917 -5.605 -2.147 1.00 0.00 C ATOM 362 CG PRO A 25 -5.209 -4.816 -3.213 1.00 0.00 C ATOM 363 CD PRO A 25 -3.922 -5.528 -3.484 1.00 0.00 C ATOM 0 HA PRO A 25 -4.733 -6.186 -0.391 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.682 -6.250 -2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.420 -4.944 -1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.815 -4.753 -4.117 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -5.025 -3.794 -2.881 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -4.030 -6.277 -4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.138 -4.842 -3.804 1.00 0.00 H new ATOM 371 N LEU A 26 -5.190 -8.509 -0.328 1.00 0.00 N ATOM 372 CA LEU A 26 -5.430 -9.900 -0.212 1.00 0.00 C ATOM 373 C LEU A 26 -6.351 -10.271 0.970 1.00 0.00 C ATOM 374 O LEU A 26 -5.932 -10.288 2.118 1.00 0.00 O ATOM 375 CB LEU A 26 -4.087 -10.701 -0.263 1.00 0.00 C ATOM 376 CG LEU A 26 -2.832 -10.112 0.456 1.00 0.00 C ATOM 377 CD1 LEU A 26 -2.944 -10.111 1.968 1.00 0.00 C ATOM 378 CD2 LEU A 26 -1.578 -10.851 0.018 1.00 0.00 C ATOM 0 H LEU A 26 -5.043 -8.032 0.562 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.007 -10.208 -1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.276 -11.689 0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.829 -10.846 -1.312 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.768 -9.066 0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.037 -9.688 2.400 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.803 -9.511 2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.073 -11.133 2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.711 -10.430 0.527 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.671 -11.907 0.272 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.452 -10.747 -1.060 1.00 0.00 H new ATOM 390 N PRO A 27 -7.664 -10.474 0.730 1.00 0.00 N ATOM 391 CA PRO A 27 -8.324 -10.236 -0.568 1.00 0.00 C ATOM 392 C PRO A 27 -8.744 -8.769 -0.728 1.00 0.00 C ATOM 393 O PRO A 27 -8.836 -8.255 -1.843 1.00 0.00 O ATOM 394 CB PRO A 27 -9.594 -11.117 -0.482 1.00 0.00 C ATOM 395 CG PRO A 27 -9.464 -11.888 0.797 1.00 0.00 C ATOM 396 CD PRO A 27 -8.603 -11.061 1.686 1.00 0.00 C ATOM 0 HA PRO A 27 -7.669 -10.464 -1.409 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -10.496 -10.505 -0.481 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -9.665 -11.788 -1.338 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -10.440 -12.061 1.250 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -9.017 -12.866 0.620 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -9.175 -10.300 2.217 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -8.096 -11.663 2.440 1.00 0.00 H new ATOM 404 N ILE A 28 -8.977 -8.105 0.398 1.00 0.00 N ATOM 405 CA ILE A 28 -9.444 -6.720 0.411 1.00 0.00 C ATOM 406 C ILE A 28 -8.352 -5.805 0.946 1.00 0.00 C ATOM 407 O ILE A 28 -7.955 -4.825 0.292 1.00 0.00 O ATOM 408 CB ILE A 28 -10.716 -6.562 1.296 1.00 0.00 C ATOM 409 CG1 ILE A 28 -11.855 -7.450 0.769 1.00 0.00 C ATOM 410 CG2 ILE A 28 -11.156 -5.096 1.359 1.00 0.00 C ATOM 411 CD1 ILE A 28 -13.112 -7.414 1.615 1.00 0.00 C ATOM 0 H ILE A 28 -8.849 -8.508 1.326 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.692 -6.444 -0.614 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.470 -6.885 2.308 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -12.104 -7.138 -0.245 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -11.500 -8.479 0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -12.046 -5.010 1.982 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.354 -4.493 1.786 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -11.381 -4.740 0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -13.866 -8.067 1.175 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -12.881 -7.755 2.624 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -13.494 -6.394 1.655 1.00 0.00 H new ATOM 423 N PHE A 29 -7.878 -6.128 2.126 1.00 0.00 N ATOM 424 CA PHE A 29 -6.838 -5.385 2.777 1.00 0.00 C ATOM 425 C PHE A 29 -5.528 -6.039 2.417 1.00 0.00 C ATOM 426 O PHE A 29 -5.491 -7.235 2.117 1.00 0.00 O ATOM 427 CB PHE A 29 -7.014 -5.418 4.311 1.00 0.00 C ATOM 428 CG PHE A 29 -8.357 -4.941 4.812 1.00 0.00 C ATOM 429 CD1 PHE A 29 -8.576 -3.605 5.095 1.00 0.00 C ATOM 430 CD2 PHE A 29 -9.399 -5.838 5.008 1.00 0.00 C ATOM 431 CE1 PHE A 29 -9.802 -3.172 5.558 1.00 0.00 C ATOM 432 CE2 PHE A 29 -10.627 -5.408 5.470 1.00 0.00 C ATOM 433 CZ PHE A 29 -10.827 -4.073 5.744 1.00 0.00 C ATOM 0 H PHE A 29 -8.212 -6.927 2.664 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.870 -4.344 2.455 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -6.856 -6.439 4.657 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.236 -4.804 4.764 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.778 -2.892 4.952 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -9.247 -6.886 4.796 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -9.958 -2.125 5.775 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -11.429 -6.117 5.616 1.00 0.00 H new ATOM 0 HZ PHE A 29 -11.787 -3.733 6.104 1.00 0.00 H new ATOM 443 N GLY A 30 -4.492 -5.288 2.393 1.00 0.00 N ATOM 444 CA GLY A 30 -3.215 -5.838 2.105 1.00 0.00 C ATOM 445 C GLY A 30 -2.144 -4.962 2.622 1.00 0.00 C ATOM 446 O GLY A 30 -2.426 -3.885 3.152 1.00 0.00 O ATOM 0 H GLY A 30 -4.500 -4.284 2.570 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.130 -6.828 2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.101 -5.964 1.028 1.00 0.00 H new ATOM 450 N LEU A 31 -0.936 -5.391 2.490 1.00 0.00 N ATOM 451 CA LEU A 31 0.177 -4.614 2.944 1.00 0.00 C ATOM 452 C LEU A 31 0.694 -3.739 1.829 1.00 0.00 C ATOM 453 O LEU A 31 0.461 -4.024 0.641 1.00 0.00 O ATOM 454 CB LEU A 31 1.280 -5.513 3.561 1.00 0.00 C ATOM 455 CG LEU A 31 1.789 -6.720 2.736 1.00 0.00 C ATOM 456 CD1 LEU A 31 2.626 -6.308 1.529 1.00 0.00 C ATOM 457 CD2 LEU A 31 2.570 -7.654 3.622 1.00 0.00 C ATOM 0 H LEU A 31 -0.687 -6.285 2.067 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.159 -3.955 3.744 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.138 -4.879 3.787 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.906 -5.894 4.511 1.00 0.00 H new ATOM 0 HG LEU A 31 0.910 -7.231 2.343 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.953 -7.198 0.992 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.026 -5.684 0.866 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.498 -5.747 1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.925 -8.501 3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.423 -7.124 4.047 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.929 -8.014 4.426 1.00 0.00 H new ATOM 469 N CYS A 32 1.335 -2.677 2.189 1.00 0.00 N ATOM 470 CA CYS A 32 1.904 -1.788 1.228 1.00 0.00 C ATOM 471 C CYS A 32 3.372 -2.122 1.111 1.00 0.00 C ATOM 472 O CYS A 32 4.101 -2.056 2.100 1.00 0.00 O ATOM 473 CB CYS A 32 1.708 -0.338 1.668 1.00 0.00 C ATOM 474 SG CYS A 32 2.172 0.900 0.421 1.00 0.00 S ATOM 0 H CYS A 32 1.480 -2.399 3.160 1.00 0.00 H new ATOM 0 HA CYS A 32 1.416 -1.903 0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.661 -0.191 1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.294 -0.163 2.570 1.00 0.00 H new ATOM 479 N VAL A 33 3.800 -2.499 -0.059 1.00 0.00 N ATOM 480 CA VAL A 33 5.160 -2.914 -0.246 1.00 0.00 C ATOM 481 C VAL A 33 5.888 -1.897 -1.122 1.00 0.00 C ATOM 482 O VAL A 33 5.366 -1.485 -2.188 1.00 0.00 O ATOM 483 CB VAL A 33 5.261 -4.376 -0.826 1.00 0.00 C ATOM 484 CG1 VAL A 33 4.588 -4.507 -2.177 1.00 0.00 C ATOM 485 CG2 VAL A 33 6.709 -4.857 -0.896 1.00 0.00 C ATOM 0 H VAL A 33 3.225 -2.528 -0.901 1.00 0.00 H new ATOM 0 HA VAL A 33 5.649 -2.947 0.728 1.00 0.00 H new ATOM 0 HB VAL A 33 4.723 -5.019 -0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.685 -5.532 -2.534 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.532 -4.254 -2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.062 -3.829 -2.887 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.737 -5.869 -1.301 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.283 -4.192 -1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.142 -4.854 0.104 1.00 0.00 H new ATOM 495 N PRO A 34 7.040 -1.401 -0.653 1.00 0.00 N ATOM 496 CA PRO A 34 7.826 -0.433 -1.388 1.00 0.00 C ATOM 497 C PRO A 34 8.303 -0.961 -2.724 1.00 0.00 C ATOM 498 O PRO A 34 8.777 -2.106 -2.836 1.00 0.00 O ATOM 499 CB PRO A 34 9.018 -0.118 -0.478 1.00 0.00 C ATOM 500 CG PRO A 34 9.045 -1.198 0.540 1.00 0.00 C ATOM 501 CD PRO A 34 7.646 -1.719 0.658 1.00 0.00 C ATOM 0 HA PRO A 34 7.229 0.448 -1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.948 -0.093 -1.046 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.904 0.859 -0.009 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.729 -1.993 0.242 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.397 -0.817 1.498 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.634 -2.791 0.855 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.108 -1.238 1.475 1.00 0.00 H new ATOM 509 N ASP A 35 8.151 -0.147 -3.734 1.00 0.00 N ATOM 510 CA ASP A 35 8.623 -0.491 -5.062 1.00 0.00 C ATOM 511 C ASP A 35 10.024 0.031 -5.228 1.00 0.00 C ATOM 512 O ASP A 35 10.722 -0.299 -6.179 1.00 0.00 O ATOM 513 CB ASP A 35 7.736 0.093 -6.159 1.00 0.00 C ATOM 514 CG ASP A 35 6.366 -0.518 -6.242 1.00 0.00 C ATOM 515 OD1 ASP A 35 6.203 -1.558 -6.927 1.00 0.00 O ATOM 516 OD2 ASP A 35 5.414 0.029 -5.658 1.00 0.00 O ATOM 0 H ASP A 35 7.702 0.766 -3.668 1.00 0.00 H new ATOM 0 HA ASP A 35 8.595 -1.576 -5.159 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.633 1.165 -5.993 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.236 -0.034 -7.119 1.00 0.00 H new