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 -108:sc= 1.14 USER MOD Single : A 10 SER OG : rot -108:sc= 0.335 USER MOD Single : A 20 LYS NZ :NH3+ -172:sc=-0.00348 (180deg=-0.115) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 6.960 4.479 3.467 1.00 0.00 N ATOM 61 CA CYS A 4 5.615 4.575 2.931 1.00 0.00 C ATOM 62 C CYS A 4 4.686 5.314 3.881 1.00 0.00 C ATOM 63 O CYS A 4 3.807 6.060 3.431 1.00 0.00 O ATOM 64 CB CYS A 4 5.058 3.193 2.618 1.00 0.00 C ATOM 65 SG CYS A 4 6.114 2.225 1.504 1.00 0.00 S ATOM 0 HA CYS A 4 5.674 5.148 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.926 2.643 3.550 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.071 3.301 2.168 1.00 0.00 H new ATOM 70 N ASP A 5 4.896 5.117 5.201 1.00 0.00 N ATOM 71 CA ASP A 5 4.055 5.724 6.269 1.00 0.00 C ATOM 72 C ASP A 5 2.622 5.174 6.160 1.00 0.00 C ATOM 73 O ASP A 5 1.663 5.726 6.677 1.00 0.00 O ATOM 74 CB ASP A 5 4.102 7.287 6.193 1.00 0.00 C ATOM 75 CG ASP A 5 3.343 8.005 7.305 1.00 0.00 C ATOM 76 OD1 ASP A 5 3.820 8.018 8.464 1.00 0.00 O ATOM 77 OD2 ASP A 5 2.281 8.618 7.038 1.00 0.00 O ATOM 0 H ASP A 5 5.651 4.534 5.561 1.00 0.00 H new ATOM 0 HA ASP A 5 4.449 5.451 7.248 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.144 7.607 6.218 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.695 7.602 5.232 1.00 0.00 H new ATOM 82 N SER A 6 2.515 4.041 5.522 1.00 0.00 N ATOM 83 CA SER A 6 1.259 3.398 5.295 1.00 0.00 C ATOM 84 C SER A 6 1.136 2.205 6.235 1.00 0.00 C ATOM 85 O SER A 6 1.907 1.246 6.124 1.00 0.00 O ATOM 86 CB SER A 6 1.221 2.909 3.857 1.00 0.00 C ATOM 87 OG SER A 6 1.647 3.930 2.970 1.00 0.00 O ATOM 0 H SER A 6 3.314 3.534 5.141 1.00 0.00 H new ATOM 0 HA SER A 6 0.439 4.093 5.476 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.862 2.034 3.748 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.209 2.596 3.600 1.00 0.00 H new ATOM 0 HG SER A 6 0.876 4.271 2.470 1.00 0.00 H new ATOM 93 N PRO A 7 0.210 2.249 7.195 1.00 0.00 N ATOM 94 CA PRO A 7 0.012 1.141 8.122 1.00 0.00 C ATOM 95 C PRO A 7 -0.611 -0.076 7.427 1.00 0.00 C ATOM 96 O PRO A 7 -0.229 -1.217 7.675 1.00 0.00 O ATOM 97 CB PRO A 7 -0.931 1.713 9.190 1.00 0.00 C ATOM 98 CG PRO A 7 -1.613 2.878 8.542 1.00 0.00 C ATOM 99 CD PRO A 7 -0.685 3.394 7.481 1.00 0.00 C ATOM 0 HA PRO A 7 0.952 0.781 8.540 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.655 0.966 9.514 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.377 2.026 10.075 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.565 2.575 8.107 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.830 3.655 9.275 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.231 3.705 6.591 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.124 4.261 7.830 1.00 0.00 H new ATOM 107 N PHE A 8 -1.513 0.186 6.509 1.00 0.00 N ATOM 108 CA PHE A 8 -2.231 -0.842 5.795 1.00 0.00 C ATOM 109 C PHE A 8 -2.575 -0.311 4.422 1.00 0.00 C ATOM 110 O PHE A 8 -2.215 0.819 4.098 1.00 0.00 O ATOM 111 CB PHE A 8 -3.536 -1.221 6.552 1.00 0.00 C ATOM 112 CG PHE A 8 -4.554 -0.095 6.671 1.00 0.00 C ATOM 113 CD1 PHE A 8 -4.465 0.841 7.690 1.00 0.00 C ATOM 114 CD2 PHE A 8 -5.600 0.022 5.759 1.00 0.00 C ATOM 115 CE1 PHE A 8 -5.381 1.866 7.794 1.00 0.00 C ATOM 116 CE2 PHE A 8 -6.518 1.044 5.860 1.00 0.00 C ATOM 117 CZ PHE A 8 -6.407 1.969 6.879 1.00 0.00 C ATOM 0 H PHE A 8 -1.771 1.134 6.234 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.611 -1.735 5.715 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.004 -2.063 6.042 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.273 -1.562 7.553 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.666 0.766 8.413 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.693 -0.699 4.961 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.295 2.588 8.592 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -7.323 1.122 5.144 1.00 0.00 H new ATOM 0 HZ PHE A 8 -7.124 2.773 6.959 1.00 0.00 H new ATOM 127 N CYS A 9 -3.236 -1.113 3.630 1.00 0.00 N ATOM 128 CA CYS A 9 -3.746 -0.699 2.351 1.00 0.00 C ATOM 129 C CYS A 9 -4.816 -1.704 1.978 1.00 0.00 C ATOM 130 O CYS A 9 -4.892 -2.779 2.595 1.00 0.00 O ATOM 131 CB CYS A 9 -2.624 -0.667 1.308 1.00 0.00 C ATOM 132 SG CYS A 9 -3.036 0.184 -0.262 1.00 0.00 S ATOM 0 H CYS A 9 -3.438 -2.086 3.859 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.158 0.309 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.755 -0.179 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.333 -1.692 1.080 1.00 0.00 H new ATOM 137 N SER A 10 -5.664 -1.370 1.057 1.00 0.00 N ATOM 138 CA SER A 10 -6.751 -2.248 0.636 1.00 0.00 C ATOM 139 C SER A 10 -7.126 -1.886 -0.780 1.00 0.00 C ATOM 140 O SER A 10 -6.690 -0.874 -1.259 1.00 0.00 O ATOM 141 CB SER A 10 -7.966 -2.049 1.550 1.00 0.00 C ATOM 142 OG SER A 10 -7.629 -2.261 2.904 1.00 0.00 O ATOM 0 H SER A 10 -5.636 -0.478 0.563 1.00 0.00 H new ATOM 0 HA SER A 10 -6.434 -3.289 0.694 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.357 -1.039 1.424 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.760 -2.737 1.258 1.00 0.00 H new ATOM 0 HG SER A 10 -8.020 -3.106 3.210 1.00 0.00 H new ATOM 148 N LEU A 11 -7.952 -2.679 -1.448 1.00 0.00 N ATOM 149 CA LEU A 11 -8.350 -2.327 -2.811 1.00 0.00 C ATOM 150 C LEU A 11 -9.326 -1.153 -2.798 1.00 0.00 C ATOM 151 O LEU A 11 -9.472 -0.428 -3.779 1.00 0.00 O ATOM 152 CB LEU A 11 -8.936 -3.514 -3.613 1.00 0.00 C ATOM 153 CG LEU A 11 -10.273 -4.123 -3.153 1.00 0.00 C ATOM 154 CD1 LEU A 11 -10.886 -4.934 -4.277 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.086 -5.031 -1.962 1.00 0.00 C ATOM 0 H LEU A 11 -8.351 -3.545 -1.086 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.436 -2.035 -3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.058 -3.188 -4.646 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.192 -4.311 -3.616 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.928 -3.298 -2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.832 -5.361 -3.943 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.063 -4.288 -5.137 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.205 -5.737 -4.560 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.050 -5.443 -1.664 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.410 -5.844 -2.227 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.663 -4.462 -1.134 1.00 0.00 H new ATOM 167 N PHE A 12 -9.984 -0.976 -1.672 1.00 0.00 N ATOM 168 CA PHE A 12 -10.911 0.125 -1.482 1.00 0.00 C ATOM 169 C PHE A 12 -10.162 1.341 -0.947 1.00 0.00 C ATOM 170 O PHE A 12 -10.665 2.454 -0.966 1.00 0.00 O ATOM 171 CB PHE A 12 -12.022 -0.269 -0.498 1.00 0.00 C ATOM 172 CG PHE A 12 -12.790 -1.500 -0.894 1.00 0.00 C ATOM 173 CD1 PHE A 12 -12.552 -2.712 -0.267 1.00 0.00 C ATOM 174 CD2 PHE A 12 -13.742 -1.447 -1.896 1.00 0.00 C ATOM 175 CE1 PHE A 12 -13.248 -3.845 -0.630 1.00 0.00 C ATOM 176 CE2 PHE A 12 -14.439 -2.580 -2.262 1.00 0.00 C ATOM 177 CZ PHE A 12 -14.192 -3.778 -1.628 1.00 0.00 C ATOM 0 H PHE A 12 -9.893 -1.589 -0.862 1.00 0.00 H new ATOM 0 HA PHE A 12 -11.364 0.368 -2.443 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.580 -0.431 0.485 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.718 0.564 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -11.811 -2.770 0.517 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -13.941 -0.511 -2.396 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -13.053 -4.783 -0.132 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -15.179 -2.528 -3.047 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.739 -4.664 -1.914 1.00 0.00 H new ATOM 187 N ARG A 13 -8.947 1.118 -0.491 1.00 0.00 N ATOM 188 CA ARG A 13 -8.120 2.163 0.074 1.00 0.00 C ATOM 189 C ARG A 13 -6.718 2.013 -0.471 1.00 0.00 C ATOM 190 O ARG A 13 -5.857 1.426 0.175 1.00 0.00 O ATOM 191 CB ARG A 13 -8.076 2.095 1.623 1.00 0.00 C ATOM 192 CG ARG A 13 -9.404 2.310 2.343 1.00 0.00 C ATOM 193 CD ARG A 13 -9.987 3.687 2.063 1.00 0.00 C ATOM 194 NE ARG A 13 -9.061 4.775 2.432 1.00 0.00 N ATOM 195 CZ ARG A 13 -9.139 6.032 1.972 1.00 0.00 C ATOM 196 NH1 ARG A 13 -10.160 6.402 1.203 1.00 0.00 N ATOM 197 NH2 ARG A 13 -8.206 6.919 2.314 1.00 0.00 N ATOM 0 H ARG A 13 -8.503 0.200 -0.502 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.548 3.127 -0.202 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.683 1.120 1.912 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.368 2.843 1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.114 1.545 2.030 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.258 2.189 3.416 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.233 3.766 1.004 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.919 3.803 2.616 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.308 4.555 3.084 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.887 5.728 0.962 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.216 7.359 0.855 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.437 6.641 2.923 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.261 7.876 1.967 1.00 0.00 H new ATOM 211 N ILE A 14 -6.513 2.481 -1.681 1.00 0.00 N ATOM 212 CA ILE A 14 -5.220 2.346 -2.357 1.00 0.00 C ATOM 213 C ILE A 14 -4.455 3.647 -2.322 1.00 0.00 C ATOM 214 O ILE A 14 -3.294 3.720 -2.747 1.00 0.00 O ATOM 215 CB ILE A 14 -5.364 1.875 -3.831 1.00 0.00 C ATOM 216 CG1 ILE A 14 -6.377 2.749 -4.587 1.00 0.00 C ATOM 217 CG2 ILE A 14 -5.725 0.398 -3.910 1.00 0.00 C ATOM 218 CD1 ILE A 14 -6.573 2.358 -6.032 1.00 0.00 C ATOM 0 H ILE A 14 -7.224 2.964 -2.230 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.669 1.580 -1.811 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.396 1.993 -4.318 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.338 2.698 -4.075 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.048 3.787 -4.544 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.818 0.102 -4.955 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.944 -0.194 -3.433 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.672 0.227 -3.399 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.303 3.023 -6.493 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.624 2.437 -6.562 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.934 1.331 -6.085 1.00 0.00 H new ATOM 230 N GLY A 15 -5.099 4.668 -1.787 1.00 0.00 N ATOM 231 CA GLY A 15 -4.502 5.984 -1.683 1.00 0.00 C ATOM 232 C GLY A 15 -3.476 6.061 -0.576 1.00 0.00 C ATOM 233 O GLY A 15 -2.868 7.105 -0.354 1.00 0.00 O ATOM 0 H GLY A 15 -6.047 4.608 -1.414 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.031 6.243 -2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.284 6.722 -1.503 1.00 0.00 H new ATOM 237 N LEU A 16 -3.295 4.954 0.126 1.00 0.00 N ATOM 238 CA LEU A 16 -2.297 4.839 1.182 1.00 0.00 C ATOM 239 C LEU A 16 -0.899 4.901 0.598 1.00 0.00 C ATOM 240 O LEU A 16 0.049 5.334 1.268 1.00 0.00 O ATOM 241 CB LEU A 16 -2.459 3.528 1.987 1.00 0.00 C ATOM 242 CG LEU A 16 -3.571 3.456 3.057 1.00 0.00 C ATOM 243 CD1 LEU A 16 -3.333 4.466 4.162 1.00 0.00 C ATOM 244 CD2 LEU A 16 -4.952 3.631 2.463 1.00 0.00 C ATOM 0 H LEU A 16 -3.839 4.104 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.450 5.678 1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.630 2.720 1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.509 3.322 2.481 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.528 2.455 3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.131 4.392 4.900 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.375 4.262 4.641 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.321 5.471 3.740 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.699 3.573 3.255 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.017 4.603 1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.136 2.844 1.732 1.00 0.00 H new ATOM 256 N CYS A 17 -0.774 4.482 -0.644 1.00 0.00 N ATOM 257 CA CYS A 17 0.496 4.460 -1.320 1.00 0.00 C ATOM 258 C CYS A 17 0.425 5.420 -2.498 1.00 0.00 C ATOM 259 O CYS A 17 -0.519 5.361 -3.301 1.00 0.00 O ATOM 260 CB CYS A 17 0.789 3.048 -1.811 1.00 0.00 C ATOM 261 SG CYS A 17 0.376 1.730 -0.602 1.00 0.00 S ATOM 0 H CYS A 17 -1.554 4.148 -1.210 1.00 0.00 H new ATOM 0 HA CYS A 17 1.293 4.764 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.229 2.871 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.847 2.975 -2.063 1.00 0.00 H new ATOM 266 N GLY A 18 1.384 6.312 -2.601 1.00 0.00 N ATOM 267 CA GLY A 18 1.355 7.284 -3.652 1.00 0.00 C ATOM 268 C GLY A 18 2.707 7.518 -4.278 1.00 0.00 C ATOM 269 O GLY A 18 3.578 8.146 -3.669 1.00 0.00 O ATOM 0 H GLY A 18 2.184 6.379 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.656 6.957 -4.422 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.976 8.227 -3.257 1.00 0.00 H new ATOM 273 N ASP A 19 2.894 6.944 -5.459 1.00 0.00 N ATOM 274 CA ASP A 19 4.049 7.124 -6.349 1.00 0.00 C ATOM 275 C ASP A 19 5.283 6.370 -5.923 1.00 0.00 C ATOM 276 O ASP A 19 6.046 5.886 -6.752 1.00 0.00 O ATOM 277 CB ASP A 19 4.329 8.597 -6.588 1.00 0.00 C ATOM 278 CG ASP A 19 5.530 8.848 -7.485 1.00 0.00 C ATOM 279 OD1 ASP A 19 6.612 9.221 -6.970 1.00 0.00 O ATOM 280 OD2 ASP A 19 5.418 8.675 -8.707 1.00 0.00 O ATOM 0 H ASP A 19 2.206 6.301 -5.851 1.00 0.00 H new ATOM 0 HA ASP A 19 3.767 6.672 -7.300 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.449 9.058 -7.036 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.493 9.088 -5.629 1.00 0.00 H new ATOM 285 N LYS A 20 5.437 6.204 -4.663 1.00 0.00 N ATOM 286 CA LYS A 20 6.633 5.570 -4.139 1.00 0.00 C ATOM 287 C LYS A 20 6.374 4.128 -3.756 1.00 0.00 C ATOM 288 O LYS A 20 7.185 3.222 -4.040 1.00 0.00 O ATOM 289 CB LYS A 20 7.165 6.338 -2.941 1.00 0.00 C ATOM 290 CG LYS A 20 7.394 7.809 -3.215 1.00 0.00 C ATOM 291 CD LYS A 20 8.014 8.479 -2.022 1.00 0.00 C ATOM 292 CE LYS A 20 8.145 9.983 -2.213 1.00 0.00 C ATOM 293 NZ LYS A 20 8.942 10.328 -3.410 1.00 0.00 N ATOM 0 H LYS A 20 4.760 6.492 -3.957 1.00 0.00 H new ATOM 0 HA LYS A 20 7.383 5.582 -4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.462 6.236 -2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.104 5.887 -2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.043 7.926 -4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.447 8.291 -3.458 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.408 8.278 -1.138 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.999 8.050 -1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.152 10.424 -2.301 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.611 10.420 -1.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.119 11.353 -3.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.849 9.820 -3.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.419 10.054 -4.266 1.00 0.00 H new ATOM 307 N CYS A 21 5.255 3.895 -3.140 1.00 0.00 N ATOM 308 CA CYS A 21 4.956 2.595 -2.673 1.00 0.00 C ATOM 309 C CYS A 21 3.746 2.058 -3.388 1.00 0.00 C ATOM 310 O CYS A 21 2.996 2.810 -4.016 1.00 0.00 O ATOM 311 CB CYS A 21 4.736 2.626 -1.164 1.00 0.00 C ATOM 312 SG CYS A 21 6.140 3.303 -0.213 1.00 0.00 S ATOM 0 H CYS A 21 4.539 4.597 -2.953 1.00 0.00 H new ATOM 0 HA CYS A 21 5.795 1.931 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.848 3.220 -0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.533 1.613 -0.817 1.00 0.00 H new ATOM 317 N THR A 22 3.579 0.781 -3.333 1.00 0.00 N ATOM 318 CA THR A 22 2.478 0.114 -3.943 1.00 0.00 C ATOM 319 C THR A 22 2.010 -0.968 -2.966 1.00 0.00 C ATOM 320 O THR A 22 2.830 -1.541 -2.252 1.00 0.00 O ATOM 321 CB THR A 22 2.945 -0.519 -5.278 1.00 0.00 C ATOM 322 OG1 THR A 22 3.563 0.498 -6.105 1.00 0.00 O ATOM 323 CG2 THR A 22 1.780 -1.133 -6.028 1.00 0.00 C ATOM 0 H THR A 22 4.222 0.154 -2.849 1.00 0.00 H new ATOM 0 HA THR A 22 1.661 0.802 -4.161 1.00 0.00 H new ATOM 0 HB THR A 22 3.664 -1.306 -5.050 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.860 0.098 -6.949 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.137 -1.570 -6.961 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.322 -1.910 -5.416 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.042 -0.362 -6.248 1.00 0.00 H new ATOM 331 N CYS A 23 0.734 -1.217 -2.882 1.00 0.00 N ATOM 332 CA CYS A 23 0.262 -2.219 -1.967 1.00 0.00 C ATOM 333 C CYS A 23 -0.327 -3.375 -2.705 1.00 0.00 C ATOM 334 O CYS A 23 -0.692 -3.266 -3.879 1.00 0.00 O ATOM 335 CB CYS A 23 -0.758 -1.655 -0.971 1.00 0.00 C ATOM 336 SG CYS A 23 -2.313 -1.047 -1.696 1.00 0.00 S ATOM 0 H CYS A 23 0.010 -0.748 -3.427 1.00 0.00 H new ATOM 0 HA CYS A 23 1.126 -2.563 -1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.996 -2.431 -0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.290 -0.838 -0.423 1.00 0.00 H new ATOM 341 N VAL A 24 -0.379 -4.481 -2.045 1.00 0.00 N ATOM 342 CA VAL A 24 -0.996 -5.645 -2.574 1.00 0.00 C ATOM 343 C VAL A 24 -2.144 -6.058 -1.653 1.00 0.00 C ATOM 344 O VAL A 24 -1.916 -6.450 -0.525 1.00 0.00 O ATOM 345 CB VAL A 24 0.034 -6.810 -2.784 1.00 0.00 C ATOM 346 CG1 VAL A 24 0.832 -7.118 -1.517 1.00 0.00 C ATOM 347 CG2 VAL A 24 -0.665 -8.061 -3.292 1.00 0.00 C ATOM 0 H VAL A 24 0.011 -4.602 -1.111 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.396 -5.419 -3.563 1.00 0.00 H new ATOM 0 HB VAL A 24 0.746 -6.472 -3.537 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.530 -7.931 -1.715 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.386 -6.230 -1.211 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.150 -7.412 -0.720 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.068 -8.856 -3.431 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.413 -8.380 -2.566 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.151 -7.845 -4.244 1.00 0.00 H new ATOM 357 N PRO A 25 -3.389 -5.836 -2.065 1.00 0.00 N ATOM 358 CA PRO A 25 -4.548 -6.272 -1.304 1.00 0.00 C ATOM 359 C PRO A 25 -4.814 -7.755 -1.545 1.00 0.00 C ATOM 360 O PRO A 25 -5.132 -8.162 -2.666 1.00 0.00 O ATOM 361 CB PRO A 25 -5.702 -5.428 -1.877 1.00 0.00 C ATOM 362 CG PRO A 25 -5.065 -4.466 -2.832 1.00 0.00 C ATOM 363 CD PRO A 25 -3.789 -5.107 -3.271 1.00 0.00 C ATOM 0 HA PRO A 25 -4.419 -6.145 -0.229 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.433 -6.057 -2.385 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.232 -4.900 -1.084 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.717 -4.272 -3.683 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.875 -3.507 -2.351 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.937 -5.773 -4.121 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.043 -4.370 -3.570 1.00 0.00 H new ATOM 371 N LEU A 26 -4.688 -8.553 -0.526 1.00 0.00 N ATOM 372 CA LEU A 26 -4.864 -9.965 -0.685 1.00 0.00 C ATOM 373 C LEU A 26 -5.761 -10.564 0.403 1.00 0.00 C ATOM 374 O LEU A 26 -5.324 -10.761 1.538 1.00 0.00 O ATOM 375 CB LEU A 26 -3.508 -10.737 -0.786 1.00 0.00 C ATOM 376 CG LEU A 26 -2.540 -10.741 0.423 1.00 0.00 C ATOM 377 CD1 LEU A 26 -1.454 -11.767 0.189 1.00 0.00 C ATOM 378 CD2 LEU A 26 -1.895 -9.383 0.644 1.00 0.00 C ATOM 0 H LEU A 26 -4.464 -8.251 0.422 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.374 -10.093 -1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.740 -11.776 -1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.964 -10.331 -1.639 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.122 -10.986 1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.770 -11.773 1.038 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.904 -12.754 0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.904 -11.515 -0.718 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.225 -9.434 1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.328 -9.101 -0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.669 -8.639 0.832 1.00 0.00 H new ATOM 390 N PRO A 27 -7.066 -10.779 0.118 1.00 0.00 N ATOM 391 CA PRO A 27 -7.742 -10.328 -1.111 1.00 0.00 C ATOM 392 C PRO A 27 -8.326 -8.916 -0.955 1.00 0.00 C ATOM 393 O PRO A 27 -8.587 -8.226 -1.945 1.00 0.00 O ATOM 394 CB PRO A 27 -8.902 -11.343 -1.257 1.00 0.00 C ATOM 395 CG PRO A 27 -8.707 -12.331 -0.151 1.00 0.00 C ATOM 396 CD PRO A 27 -7.962 -11.597 0.914 1.00 0.00 C ATOM 0 HA PRO A 27 -7.063 -10.285 -1.963 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -9.870 -10.848 -1.176 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -8.875 -11.833 -2.230 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -9.664 -12.697 0.221 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -8.145 -13.199 -0.495 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -8.623 -10.996 1.539 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.422 -12.272 1.578 1.00 0.00 H new ATOM 404 N ILE A 28 -8.529 -8.487 0.289 1.00 0.00 N ATOM 405 CA ILE A 28 -9.114 -7.182 0.555 1.00 0.00 C ATOM 406 C ILE A 28 -8.063 -6.238 1.112 1.00 0.00 C ATOM 407 O ILE A 28 -7.794 -5.176 0.540 1.00 0.00 O ATOM 408 CB ILE A 28 -10.314 -7.259 1.551 1.00 0.00 C ATOM 409 CG1 ILE A 28 -11.388 -8.252 1.058 1.00 0.00 C ATOM 410 CG2 ILE A 28 -10.923 -5.869 1.775 1.00 0.00 C ATOM 411 CD1 ILE A 28 -12.007 -7.906 -0.283 1.00 0.00 C ATOM 0 H ILE A 28 -8.297 -9.025 1.124 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.491 -6.806 -0.396 1.00 0.00 H new ATOM 0 HB ILE A 28 -9.933 -7.626 2.504 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.942 -9.244 0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -12.180 -8.308 1.804 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -11.757 -5.945 2.472 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.166 -5.202 2.187 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -11.279 -5.470 0.825 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -12.749 -8.660 -0.546 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -12.487 -6.930 -0.221 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -11.230 -7.880 -1.047 1.00 0.00 H new ATOM 423 N PHE A 29 -7.479 -6.631 2.212 1.00 0.00 N ATOM 424 CA PHE A 29 -6.462 -5.853 2.872 1.00 0.00 C ATOM 425 C PHE A 29 -5.095 -6.346 2.446 1.00 0.00 C ATOM 426 O PHE A 29 -4.960 -7.474 1.967 1.00 0.00 O ATOM 427 CB PHE A 29 -6.598 -5.962 4.406 1.00 0.00 C ATOM 428 CG PHE A 29 -7.848 -5.345 4.989 1.00 0.00 C ATOM 429 CD1 PHE A 29 -7.840 -4.035 5.433 1.00 0.00 C ATOM 430 CD2 PHE A 29 -9.020 -6.074 5.103 1.00 0.00 C ATOM 431 CE1 PHE A 29 -8.975 -3.459 5.972 1.00 0.00 C ATOM 432 CE2 PHE A 29 -10.158 -5.506 5.643 1.00 0.00 C ATOM 433 CZ PHE A 29 -10.135 -4.196 6.078 1.00 0.00 C ATOM 0 H PHE A 29 -7.697 -7.510 2.681 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.583 -4.808 2.588 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -6.570 -7.016 4.683 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.731 -5.488 4.866 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.933 -3.453 5.357 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -9.045 -7.100 4.765 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -8.953 -2.433 6.309 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -11.065 -6.087 5.725 1.00 0.00 H new ATOM 0 HZ PHE A 29 -11.023 -3.750 6.500 1.00 0.00 H new ATOM 443 N GLY A 30 -4.108 -5.505 2.561 1.00 0.00 N ATOM 444 CA GLY A 30 -2.774 -5.887 2.254 1.00 0.00 C ATOM 445 C GLY A 30 -1.797 -4.916 2.846 1.00 0.00 C ATOM 446 O GLY A 30 -2.206 -3.969 3.549 1.00 0.00 O ATOM 0 H GLY A 30 -4.212 -4.539 2.870 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.579 -6.888 2.639 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.642 -5.930 1.173 1.00 0.00 H new ATOM 450 N LEU A 31 -0.537 -5.120 2.578 1.00 0.00 N ATOM 451 CA LEU A 31 0.499 -4.237 3.065 1.00 0.00 C ATOM 452 C LEU A 31 1.024 -3.393 1.924 1.00 0.00 C ATOM 453 O LEU A 31 0.894 -3.772 0.743 1.00 0.00 O ATOM 454 CB LEU A 31 1.643 -5.028 3.718 1.00 0.00 C ATOM 455 CG LEU A 31 1.280 -5.855 4.961 1.00 0.00 C ATOM 456 CD1 LEU A 31 2.497 -6.611 5.471 1.00 0.00 C ATOM 457 CD2 LEU A 31 0.712 -4.964 6.063 1.00 0.00 C ATOM 0 H LEU A 31 -0.195 -5.900 2.017 1.00 0.00 H new ATOM 0 HA LEU A 31 0.070 -3.587 3.827 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.063 -5.701 2.971 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.430 -4.326 3.993 1.00 0.00 H new ATOM 0 HG LEU A 31 0.514 -6.575 4.675 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.222 -7.191 6.352 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.861 -7.282 4.693 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.282 -5.902 5.734 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.463 -5.574 6.932 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.453 -4.216 6.345 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.187 -4.465 5.700 1.00 0.00 H new ATOM 469 N CYS A 32 1.574 -2.258 2.256 1.00 0.00 N ATOM 470 CA CYS A 32 2.115 -1.348 1.281 1.00 0.00 C ATOM 471 C CYS A 32 3.629 -1.465 1.295 1.00 0.00 C ATOM 472 O CYS A 32 4.243 -1.427 2.359 1.00 0.00 O ATOM 473 CB CYS A 32 1.674 0.083 1.603 1.00 0.00 C ATOM 474 SG CYS A 32 2.123 1.323 0.346 1.00 0.00 S ATOM 0 H CYS A 32 1.661 -1.934 3.219 1.00 0.00 H new ATOM 0 HA CYS A 32 1.746 -1.597 0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.592 0.094 1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.113 0.377 2.556 1.00 0.00 H new ATOM 479 N VAL A 33 4.218 -1.621 0.141 1.00 0.00 N ATOM 480 CA VAL A 33 5.640 -1.827 0.033 1.00 0.00 C ATOM 481 C VAL A 33 6.253 -0.817 -0.951 1.00 0.00 C ATOM 482 O VAL A 33 5.639 -0.507 -1.985 1.00 0.00 O ATOM 483 CB VAL A 33 5.954 -3.310 -0.404 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.292 -3.672 -1.733 1.00 0.00 C ATOM 485 CG2 VAL A 33 7.446 -3.575 -0.474 1.00 0.00 C ATOM 0 H VAL A 33 3.727 -1.609 -0.753 1.00 0.00 H new ATOM 0 HA VAL A 33 6.092 -1.664 1.011 1.00 0.00 H new ATOM 0 HB VAL A 33 5.529 -3.950 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.537 -4.702 -1.993 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.211 -3.568 -1.641 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.656 -3.005 -2.514 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.618 -4.607 -0.778 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.901 -2.902 -1.200 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.892 -3.407 0.506 1.00 0.00 H new ATOM 495 N PRO A 34 7.413 -0.223 -0.608 1.00 0.00 N ATOM 496 CA PRO A 34 8.128 0.673 -1.509 1.00 0.00 C ATOM 497 C PRO A 34 8.620 -0.098 -2.723 1.00 0.00 C ATOM 498 O PRO A 34 9.432 -1.034 -2.604 1.00 0.00 O ATOM 499 CB PRO A 34 9.302 1.188 -0.667 1.00 0.00 C ATOM 500 CG PRO A 34 9.463 0.190 0.422 1.00 0.00 C ATOM 501 CD PRO A 34 8.100 -0.360 0.691 1.00 0.00 C ATOM 0 HA PRO A 34 7.509 1.485 -1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.210 1.270 -1.265 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.094 2.180 -0.266 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.150 -0.602 0.125 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.879 0.654 1.316 1.00 0.00 H new ATOM 0 HD2 PRO A 34 8.143 -1.400 1.015 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.590 0.198 1.476 1.00 0.00 H new ATOM 509 N ASP A 35 8.107 0.249 -3.870 1.00 0.00 N ATOM 510 CA ASP A 35 8.414 -0.492 -5.082 1.00 0.00 C ATOM 511 C ASP A 35 9.202 0.355 -6.057 1.00 0.00 C ATOM 512 O ASP A 35 9.886 -0.163 -6.943 1.00 0.00 O ATOM 513 CB ASP A 35 7.119 -0.996 -5.731 1.00 0.00 C ATOM 514 CG ASP A 35 7.348 -1.884 -6.943 1.00 0.00 C ATOM 515 OD1 ASP A 35 6.895 -1.532 -8.053 1.00 0.00 O ATOM 516 OD2 ASP A 35 7.975 -2.956 -6.808 1.00 0.00 O ATOM 0 H ASP A 35 7.474 1.038 -4.001 1.00 0.00 H new ATOM 0 HA ASP A 35 9.032 -1.348 -4.812 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.543 -1.550 -4.990 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.515 -0.139 -6.029 1.00 0.00 H new