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 172:sc= 1.24 USER MOD Single : A 10 SER OG : rot 180:sc= 0.541 USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= 1.28 (180deg=0.895) USER MOD Single : A 22 THR OG1 : rot 75:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 6.246 3.947 3.139 1.00 0.00 N ATOM 61 CA CYS A 4 4.824 3.905 3.023 1.00 0.00 C ATOM 62 C CYS A 4 4.184 4.671 4.168 1.00 0.00 C ATOM 63 O CYS A 4 3.361 5.579 3.941 1.00 0.00 O ATOM 64 CB CYS A 4 4.374 2.458 2.995 1.00 0.00 C ATOM 65 SG CYS A 4 5.195 1.500 1.686 1.00 0.00 S ATOM 0 HA CYS A 4 4.508 4.383 2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.580 1.998 3.961 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.295 2.419 2.847 1.00 0.00 H new ATOM 70 N ASP A 5 4.580 4.323 5.411 1.00 0.00 N ATOM 71 CA ASP A 5 4.057 4.957 6.637 1.00 0.00 C ATOM 72 C ASP A 5 2.550 4.784 6.724 1.00 0.00 C ATOM 73 O ASP A 5 1.830 5.594 7.320 1.00 0.00 O ATOM 74 CB ASP A 5 4.464 6.446 6.734 1.00 0.00 C ATOM 75 CG ASP A 5 5.937 6.639 7.036 1.00 0.00 C ATOM 76 OD1 ASP A 5 6.310 6.693 8.229 1.00 0.00 O ATOM 77 OD2 ASP A 5 6.751 6.742 6.113 1.00 0.00 O ATOM 0 H ASP A 5 5.271 3.595 5.591 1.00 0.00 H new ATOM 0 HA ASP A 5 4.507 4.453 7.492 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.223 6.945 5.795 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.873 6.929 7.512 1.00 0.00 H new ATOM 82 N SER A 6 2.092 3.714 6.146 1.00 0.00 N ATOM 83 CA SER A 6 0.719 3.377 6.093 1.00 0.00 C ATOM 84 C SER A 6 0.410 2.290 7.109 1.00 0.00 C ATOM 85 O SER A 6 1.117 1.274 7.174 1.00 0.00 O ATOM 86 CB SER A 6 0.416 2.903 4.686 1.00 0.00 C ATOM 87 OG SER A 6 1.427 2.007 4.250 1.00 0.00 O ATOM 0 H SER A 6 2.695 3.033 5.684 1.00 0.00 H new ATOM 0 HA SER A 6 0.099 4.240 6.336 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.555 2.409 4.661 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.358 3.756 4.010 1.00 0.00 H new ATOM 0 HG SER A 6 1.163 1.607 3.395 1.00 0.00 H new ATOM 93 N PRO A 7 -0.616 2.493 7.945 1.00 0.00 N ATOM 94 CA PRO A 7 -1.026 1.488 8.922 1.00 0.00 C ATOM 95 C PRO A 7 -1.673 0.282 8.235 1.00 0.00 C ATOM 96 O PRO A 7 -1.676 -0.833 8.770 1.00 0.00 O ATOM 97 CB PRO A 7 -2.047 2.227 9.798 1.00 0.00 C ATOM 98 CG PRO A 7 -2.542 3.354 8.961 1.00 0.00 C ATOM 99 CD PRO A 7 -1.423 3.724 8.032 1.00 0.00 C ATOM 0 HA PRO A 7 -0.186 1.090 9.491 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.863 1.567 10.092 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.586 2.592 10.716 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.429 3.059 8.400 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.825 4.203 9.583 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.798 4.026 7.054 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.839 4.558 8.421 1.00 0.00 H new ATOM 107 N PHE A 8 -2.203 0.514 7.048 1.00 0.00 N ATOM 108 CA PHE A 8 -2.847 -0.498 6.250 1.00 0.00 C ATOM 109 C PHE A 8 -3.000 0.052 4.850 1.00 0.00 C ATOM 110 O PHE A 8 -2.715 1.228 4.618 1.00 0.00 O ATOM 111 CB PHE A 8 -4.255 -0.854 6.822 1.00 0.00 C ATOM 112 CG PHE A 8 -5.286 0.269 6.744 1.00 0.00 C ATOM 113 CD1 PHE A 8 -5.340 1.259 7.709 1.00 0.00 C ATOM 114 CD2 PHE A 8 -6.199 0.319 5.695 1.00 0.00 C ATOM 115 CE1 PHE A 8 -6.276 2.274 7.628 1.00 0.00 C ATOM 116 CE2 PHE A 8 -7.133 1.331 5.616 1.00 0.00 C ATOM 117 CZ PHE A 8 -7.171 2.307 6.584 1.00 0.00 C ATOM 0 H PHE A 8 -2.194 1.434 6.607 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.244 -1.406 6.256 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.641 -1.719 6.283 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.142 -1.152 7.865 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.644 1.239 8.534 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.176 -0.445 4.932 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.304 3.043 8.386 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -7.834 1.357 4.795 1.00 0.00 H new ATOM 0 HZ PHE A 8 -7.903 3.099 6.525 1.00 0.00 H new ATOM 127 N CYS A 9 -3.426 -0.776 3.945 1.00 0.00 N ATOM 128 CA CYS A 9 -3.773 -0.371 2.612 1.00 0.00 C ATOM 129 C CYS A 9 -4.790 -1.373 2.146 1.00 0.00 C ATOM 130 O CYS A 9 -4.843 -2.486 2.692 1.00 0.00 O ATOM 131 CB CYS A 9 -2.552 -0.354 1.677 1.00 0.00 C ATOM 132 SG CYS A 9 -2.838 0.460 0.049 1.00 0.00 S ATOM 0 H CYS A 9 -3.546 -1.775 4.114 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.162 0.647 2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.732 0.155 2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.231 -1.381 1.503 1.00 0.00 H new ATOM 137 N SER A 10 -5.597 -1.012 1.203 1.00 0.00 N ATOM 138 CA SER A 10 -6.658 -1.875 0.735 1.00 0.00 C ATOM 139 C SER A 10 -6.921 -1.580 -0.720 1.00 0.00 C ATOM 140 O SER A 10 -6.422 -0.601 -1.219 1.00 0.00 O ATOM 141 CB SER A 10 -7.921 -1.644 1.584 1.00 0.00 C ATOM 142 OG SER A 10 -8.252 -0.256 1.637 1.00 0.00 O ATOM 0 H SER A 10 -5.548 -0.111 0.728 1.00 0.00 H new ATOM 0 HA SER A 10 -6.368 -2.921 0.835 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.755 -2.205 1.163 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.760 -2.022 2.593 1.00 0.00 H new ATOM 0 HG SER A 10 -9.058 -0.132 2.180 1.00 0.00 H new ATOM 148 N LEU A 11 -7.704 -2.409 -1.402 1.00 0.00 N ATOM 149 CA LEU A 11 -8.003 -2.153 -2.801 1.00 0.00 C ATOM 150 C LEU A 11 -8.919 -0.947 -2.931 1.00 0.00 C ATOM 151 O LEU A 11 -8.960 -0.291 -3.970 1.00 0.00 O ATOM 152 CB LEU A 11 -8.617 -3.372 -3.538 1.00 0.00 C ATOM 153 CG LEU A 11 -10.021 -3.841 -3.112 1.00 0.00 C ATOM 154 CD1 LEU A 11 -10.632 -4.712 -4.196 1.00 0.00 C ATOM 155 CD2 LEU A 11 -9.979 -4.635 -1.825 1.00 0.00 C ATOM 0 H LEU A 11 -8.135 -3.249 -1.015 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.048 -1.950 -3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.652 -3.137 -4.602 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.934 -4.213 -3.420 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.625 -2.948 -2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.624 -5.038 -3.884 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.712 -4.140 -5.121 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.999 -5.584 -4.362 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.988 -4.948 -1.558 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.350 -5.515 -1.961 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.568 -4.015 -1.028 1.00 0.00 H new ATOM 167 N PHE A 12 -9.652 -0.669 -1.875 1.00 0.00 N ATOM 168 CA PHE A 12 -10.550 0.461 -1.846 1.00 0.00 C ATOM 169 C PHE A 12 -9.763 1.726 -1.508 1.00 0.00 C ATOM 170 O PHE A 12 -9.898 2.749 -2.170 1.00 0.00 O ATOM 171 CB PHE A 12 -11.678 0.223 -0.837 1.00 0.00 C ATOM 172 CG PHE A 12 -12.417 -1.077 -1.052 1.00 0.00 C ATOM 173 CD1 PHE A 12 -12.442 -2.046 -0.062 1.00 0.00 C ATOM 174 CD2 PHE A 12 -13.065 -1.336 -2.250 1.00 0.00 C ATOM 175 CE1 PHE A 12 -13.104 -3.244 -0.260 1.00 0.00 C ATOM 176 CE2 PHE A 12 -13.726 -2.531 -2.451 1.00 0.00 C ATOM 177 CZ PHE A 12 -13.746 -3.486 -1.455 1.00 0.00 C ATOM 0 H PHE A 12 -9.641 -1.219 -1.016 1.00 0.00 H new ATOM 0 HA PHE A 12 -11.008 0.587 -2.827 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.261 0.232 0.170 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.387 1.049 -0.896 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -11.938 -1.864 0.876 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -13.052 -0.594 -3.035 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -13.118 -3.989 0.521 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -14.228 -2.719 -3.389 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.264 -4.421 -1.612 1.00 0.00 H new ATOM 187 N ARG A 13 -8.935 1.648 -0.487 1.00 0.00 N ATOM 188 CA ARG A 13 -8.076 2.763 -0.119 1.00 0.00 C ATOM 189 C ARG A 13 -6.649 2.447 -0.469 1.00 0.00 C ATOM 190 O ARG A 13 -5.935 1.816 0.322 1.00 0.00 O ATOM 191 CB ARG A 13 -8.170 3.147 1.377 1.00 0.00 C ATOM 192 CG ARG A 13 -9.396 3.953 1.782 1.00 0.00 C ATOM 193 CD ARG A 13 -10.669 3.167 1.657 1.00 0.00 C ATOM 194 NE ARG A 13 -11.825 3.970 1.985 1.00 0.00 N ATOM 195 CZ ARG A 13 -12.980 3.499 2.427 1.00 0.00 C ATOM 196 NH1 ARG A 13 -13.127 2.204 2.651 1.00 0.00 N ATOM 197 NH2 ARG A 13 -13.982 4.325 2.666 1.00 0.00 N ATOM 0 H ARG A 13 -8.836 0.824 0.106 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.428 3.624 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.149 2.232 1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.280 3.718 1.642 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.281 4.290 2.812 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.462 4.846 1.160 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.765 2.789 0.639 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.628 2.300 2.317 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.744 4.980 1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.349 1.566 2.483 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.018 1.843 2.992 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.866 5.326 2.510 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.872 3.962 3.007 1.00 0.00 H new ATOM 211 N ILE A 14 -6.252 2.832 -1.663 1.00 0.00 N ATOM 212 CA ILE A 14 -4.888 2.607 -2.127 1.00 0.00 C ATOM 213 C ILE A 14 -4.086 3.883 -1.974 1.00 0.00 C ATOM 214 O ILE A 14 -2.875 3.898 -2.168 1.00 0.00 O ATOM 215 CB ILE A 14 -4.820 2.148 -3.613 1.00 0.00 C ATOM 216 CG1 ILE A 14 -5.467 3.181 -4.539 1.00 0.00 C ATOM 217 CG2 ILE A 14 -5.462 0.780 -3.797 1.00 0.00 C ATOM 218 CD1 ILE A 14 -5.371 2.835 -6.003 1.00 0.00 C ATOM 0 H ILE A 14 -6.853 3.305 -2.337 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.474 1.805 -1.515 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.768 2.064 -3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.518 3.288 -4.269 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.995 4.149 -4.373 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.399 0.487 -4.845 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.939 0.047 -3.183 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.508 0.826 -3.495 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.852 3.615 -6.593 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.322 2.757 -6.290 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.869 1.883 -6.185 1.00 0.00 H new ATOM 230 N GLY A 15 -4.784 4.949 -1.575 1.00 0.00 N ATOM 231 CA GLY A 15 -4.175 6.261 -1.400 1.00 0.00 C ATOM 232 C GLY A 15 -3.147 6.288 -0.294 1.00 0.00 C ATOM 233 O GLY A 15 -2.370 7.230 -0.186 1.00 0.00 O ATOM 0 H GLY A 15 -5.782 4.923 -1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.704 6.565 -2.335 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.954 6.992 -1.183 1.00 0.00 H new ATOM 237 N LEU A 16 -3.140 5.244 0.520 1.00 0.00 N ATOM 238 CA LEU A 16 -2.170 5.108 1.584 1.00 0.00 C ATOM 239 C LEU A 16 -0.787 4.834 1.009 1.00 0.00 C ATOM 240 O LEU A 16 0.226 5.158 1.632 1.00 0.00 O ATOM 241 CB LEU A 16 -2.551 3.990 2.585 1.00 0.00 C ATOM 242 CG LEU A 16 -3.757 4.223 3.529 1.00 0.00 C ATOM 243 CD1 LEU A 16 -3.592 5.494 4.343 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.079 4.216 2.787 1.00 0.00 C ATOM 0 H LEU A 16 -3.805 4.473 0.459 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.160 6.052 2.129 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.749 3.085 2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.678 3.789 3.206 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.776 3.382 4.223 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.457 5.624 4.993 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.689 5.423 4.950 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.511 6.348 3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.893 4.383 3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.080 5.007 2.038 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.216 3.252 2.297 1.00 0.00 H new ATOM 256 N CYS A 17 -0.744 4.242 -0.175 1.00 0.00 N ATOM 257 CA CYS A 17 0.509 3.932 -0.807 1.00 0.00 C ATOM 258 C CYS A 17 0.420 4.169 -2.307 1.00 0.00 C ATOM 259 O CYS A 17 -0.006 3.294 -3.077 1.00 0.00 O ATOM 260 CB CYS A 17 0.954 2.486 -0.508 1.00 0.00 C ATOM 261 SG CYS A 17 1.009 2.080 1.285 1.00 0.00 S ATOM 0 H CYS A 17 -1.569 3.970 -0.710 1.00 0.00 H new ATOM 0 HA CYS A 17 1.265 4.599 -0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.273 1.796 -1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.942 2.324 -0.938 1.00 0.00 H new ATOM 266 N GLY A 18 0.746 5.364 -2.703 1.00 0.00 N ATOM 267 CA GLY A 18 0.789 5.719 -4.090 1.00 0.00 C ATOM 268 C GLY A 18 2.051 6.475 -4.351 1.00 0.00 C ATOM 269 O GLY A 18 2.367 7.394 -3.596 1.00 0.00 O ATOM 0 H GLY A 18 0.991 6.124 -2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.749 4.824 -4.711 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.077 6.327 -4.352 1.00 0.00 H new ATOM 273 N ASP A 19 2.839 6.023 -5.339 1.00 0.00 N ATOM 274 CA ASP A 19 4.131 6.622 -5.743 1.00 0.00 C ATOM 275 C ASP A 19 5.243 6.357 -4.730 1.00 0.00 C ATOM 276 O ASP A 19 6.423 6.348 -5.056 1.00 0.00 O ATOM 277 CB ASP A 19 3.954 8.105 -6.034 1.00 0.00 C ATOM 278 CG ASP A 19 5.249 8.854 -6.273 1.00 0.00 C ATOM 279 OD1 ASP A 19 5.743 8.903 -7.419 1.00 0.00 O ATOM 280 OD2 ASP A 19 5.778 9.442 -5.313 1.00 0.00 O ATOM 0 H ASP A 19 2.592 5.207 -5.898 1.00 0.00 H new ATOM 0 HA ASP A 19 4.453 6.133 -6.662 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.316 8.217 -6.911 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.430 8.567 -5.197 1.00 0.00 H new ATOM 285 N LYS A 20 4.850 6.100 -3.527 1.00 0.00 N ATOM 286 CA LYS A 20 5.764 5.833 -2.440 1.00 0.00 C ATOM 287 C LYS A 20 6.025 4.334 -2.376 1.00 0.00 C ATOM 288 O LYS A 20 7.141 3.889 -2.106 1.00 0.00 O ATOM 289 CB LYS A 20 5.147 6.343 -1.139 1.00 0.00 C ATOM 290 CG LYS A 20 4.636 7.782 -1.246 1.00 0.00 C ATOM 291 CD LYS A 20 5.756 8.766 -1.561 1.00 0.00 C ATOM 292 CE LYS A 20 5.217 10.165 -1.866 1.00 0.00 C ATOM 293 NZ LYS A 20 4.436 10.209 -3.123 1.00 0.00 N ATOM 0 H LYS A 20 3.867 6.066 -3.255 1.00 0.00 H new ATOM 0 HA LYS A 20 6.714 6.344 -2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.322 5.690 -0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.890 6.285 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.875 7.839 -2.024 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.157 8.067 -0.309 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.442 8.818 -0.716 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.328 8.403 -2.415 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.589 10.497 -1.040 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.050 10.865 -1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.310 11.198 -3.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.944 9.687 -3.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.505 9.773 -2.968 1.00 0.00 H new ATOM 307 N CYS A 21 4.976 3.576 -2.618 1.00 0.00 N ATOM 308 CA CYS A 21 5.011 2.144 -2.704 1.00 0.00 C ATOM 309 C CYS A 21 3.675 1.716 -3.219 1.00 0.00 C ATOM 310 O CYS A 21 2.780 2.554 -3.334 1.00 0.00 O ATOM 311 CB CYS A 21 5.288 1.509 -1.342 1.00 0.00 C ATOM 312 SG CYS A 21 4.323 2.218 0.010 1.00 0.00 S ATOM 0 H CYS A 21 4.043 3.962 -2.765 1.00 0.00 H new ATOM 0 HA CYS A 21 5.815 1.821 -3.366 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.080 0.441 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.348 1.615 -1.112 1.00 0.00 H new ATOM 317 N THR A 22 3.526 0.481 -3.538 1.00 0.00 N ATOM 318 CA THR A 22 2.267 -0.025 -4.019 1.00 0.00 C ATOM 319 C THR A 22 1.805 -1.131 -3.076 1.00 0.00 C ATOM 320 O THR A 22 2.630 -1.896 -2.580 1.00 0.00 O ATOM 321 CB THR A 22 2.437 -0.561 -5.464 1.00 0.00 C ATOM 322 OG1 THR A 22 3.006 0.488 -6.279 1.00 0.00 O ATOM 323 CG2 THR A 22 1.099 -0.977 -6.063 1.00 0.00 C ATOM 0 H THR A 22 4.267 -0.218 -3.477 1.00 0.00 H new ATOM 0 HA THR A 22 1.518 0.766 -4.042 1.00 0.00 H new ATOM 0 HB THR A 22 3.087 -1.435 -5.436 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.960 0.580 -6.075 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.254 -1.348 -7.076 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.656 -1.764 -5.452 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.429 -0.117 -6.090 1.00 0.00 H new ATOM 331 N CYS A 23 0.530 -1.196 -2.770 1.00 0.00 N ATOM 332 CA CYS A 23 0.069 -2.229 -1.885 1.00 0.00 C ATOM 333 C CYS A 23 -0.556 -3.347 -2.657 1.00 0.00 C ATOM 334 O CYS A 23 -1.142 -3.127 -3.718 1.00 0.00 O ATOM 335 CB CYS A 23 -0.875 -1.706 -0.782 1.00 0.00 C ATOM 336 SG CYS A 23 -2.450 -0.976 -1.337 1.00 0.00 S ATOM 0 H CYS A 23 -0.189 -0.559 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 23 0.948 -2.614 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.101 -2.531 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.338 -0.957 -0.201 1.00 0.00 H new ATOM 341 N VAL A 24 -0.370 -4.544 -2.178 1.00 0.00 N ATOM 342 CA VAL A 24 -0.964 -5.707 -2.782 1.00 0.00 C ATOM 343 C VAL A 24 -2.107 -6.170 -1.884 1.00 0.00 C ATOM 344 O VAL A 24 -1.869 -6.834 -0.869 1.00 0.00 O ATOM 345 CB VAL A 24 0.066 -6.858 -2.957 1.00 0.00 C ATOM 346 CG1 VAL A 24 -0.552 -8.032 -3.704 1.00 0.00 C ATOM 347 CG2 VAL A 24 1.316 -6.362 -3.675 1.00 0.00 C ATOM 0 H VAL A 24 0.199 -4.744 -1.355 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.326 -5.445 -3.776 1.00 0.00 H new ATOM 0 HB VAL A 24 0.357 -7.203 -1.965 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.189 -8.824 -3.814 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.407 -8.410 -3.144 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.880 -7.704 -4.690 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.022 -7.185 -3.786 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.043 -5.982 -4.660 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.777 -5.564 -3.093 1.00 0.00 H new ATOM 357 N PRO A 25 -3.346 -5.748 -2.181 1.00 0.00 N ATOM 358 CA PRO A 25 -4.511 -6.102 -1.391 1.00 0.00 C ATOM 359 C PRO A 25 -4.951 -7.516 -1.667 1.00 0.00 C ATOM 360 O PRO A 25 -5.325 -7.860 -2.800 1.00 0.00 O ATOM 361 CB PRO A 25 -5.587 -5.106 -1.846 1.00 0.00 C ATOM 362 CG PRO A 25 -4.883 -4.146 -2.749 1.00 0.00 C ATOM 363 CD PRO A 25 -3.723 -4.894 -3.307 1.00 0.00 C ATOM 0 HA PRO A 25 -4.312 -6.054 -0.320 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.397 -5.615 -2.368 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.031 -4.591 -0.994 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.544 -3.799 -3.543 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.553 -3.263 -2.201 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.997 -5.476 -4.187 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.913 -4.229 -3.604 1.00 0.00 H new ATOM 371 N LEU A 26 -4.916 -8.329 -0.648 1.00 0.00 N ATOM 372 CA LEU A 26 -5.245 -9.704 -0.772 1.00 0.00 C ATOM 373 C LEU A 26 -5.966 -10.280 0.470 1.00 0.00 C ATOM 374 O LEU A 26 -5.348 -10.579 1.488 1.00 0.00 O ATOM 375 CB LEU A 26 -4.009 -10.537 -1.248 1.00 0.00 C ATOM 376 CG LEU A 26 -2.597 -10.210 -0.664 1.00 0.00 C ATOM 377 CD1 LEU A 26 -2.461 -10.532 0.810 1.00 0.00 C ATOM 378 CD2 LEU A 26 -1.521 -10.928 -1.459 1.00 0.00 C ATOM 0 H LEU A 26 -4.655 -8.044 0.296 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.993 -9.790 -1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.218 -11.585 -1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.946 -10.440 -2.332 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.470 -9.131 -0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.455 -10.279 1.146 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.190 -9.953 1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.640 -11.596 0.968 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.542 -10.692 -1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.687 -12.004 -1.407 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.560 -10.604 -2.499 1.00 0.00 H new ATOM 390 N PRO A 27 -7.308 -10.415 0.429 1.00 0.00 N ATOM 391 CA PRO A 27 -8.158 -9.974 -0.686 1.00 0.00 C ATOM 392 C PRO A 27 -8.507 -8.490 -0.589 1.00 0.00 C ATOM 393 O PRO A 27 -8.621 -7.796 -1.601 1.00 0.00 O ATOM 394 CB PRO A 27 -9.451 -10.796 -0.478 1.00 0.00 C ATOM 395 CG PRO A 27 -9.135 -11.764 0.612 1.00 0.00 C ATOM 396 CD PRO A 27 -8.102 -11.096 1.442 1.00 0.00 C ATOM 0 HA PRO A 27 -7.668 -10.115 -1.649 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -10.286 -10.152 -0.201 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -9.738 -11.315 -1.393 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -10.022 -11.997 1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -8.765 -12.706 0.207 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -8.539 -10.399 2.157 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.511 -11.811 2.014 1.00 0.00 H new ATOM 404 N ILE A 28 -8.649 -8.005 0.631 1.00 0.00 N ATOM 405 CA ILE A 28 -9.090 -6.649 0.862 1.00 0.00 C ATOM 406 C ILE A 28 -7.918 -5.763 1.230 1.00 0.00 C ATOM 407 O ILE A 28 -7.657 -4.753 0.573 1.00 0.00 O ATOM 408 CB ILE A 28 -10.160 -6.579 1.984 1.00 0.00 C ATOM 409 CG1 ILE A 28 -11.341 -7.509 1.658 1.00 0.00 C ATOM 410 CG2 ILE A 28 -10.647 -5.141 2.154 1.00 0.00 C ATOM 411 CD1 ILE A 28 -12.395 -7.578 2.745 1.00 0.00 C ATOM 0 H ILE A 28 -8.463 -8.538 1.481 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.539 -6.294 -0.066 1.00 0.00 H new ATOM 0 HB ILE A 28 -9.709 -6.910 2.919 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -11.810 -7.172 0.733 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.958 -8.513 1.474 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -11.398 -5.102 2.943 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -9.806 -4.501 2.421 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -11.085 -4.792 1.219 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -13.192 -8.254 2.437 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -11.944 -7.945 3.667 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -12.808 -6.584 2.915 1.00 0.00 H new ATOM 423 N PHE A 29 -7.223 -6.140 2.262 1.00 0.00 N ATOM 424 CA PHE A 29 -6.095 -5.393 2.740 1.00 0.00 C ATOM 425 C PHE A 29 -4.826 -6.045 2.277 1.00 0.00 C ATOM 426 O PHE A 29 -4.829 -7.207 1.858 1.00 0.00 O ATOM 427 CB PHE A 29 -6.113 -5.282 4.271 1.00 0.00 C ATOM 428 CG PHE A 29 -7.297 -4.534 4.816 1.00 0.00 C ATOM 429 CD1 PHE A 29 -8.428 -5.209 5.237 1.00 0.00 C ATOM 430 CD2 PHE A 29 -7.278 -3.156 4.897 1.00 0.00 C ATOM 431 CE1 PHE A 29 -9.516 -4.522 5.729 1.00 0.00 C ATOM 432 CE2 PHE A 29 -8.366 -2.461 5.391 1.00 0.00 C ATOM 433 CZ PHE A 29 -9.484 -3.147 5.806 1.00 0.00 C ATOM 0 H PHE A 29 -7.424 -6.982 2.801 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.150 -4.383 2.333 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -6.102 -6.285 4.698 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.200 -4.786 4.600 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -8.459 -6.287 5.179 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.403 -2.614 4.570 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.394 -5.061 6.054 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -8.338 -1.383 5.451 1.00 0.00 H new ATOM 0 HZ PHE A 29 -10.336 -2.608 6.192 1.00 0.00 H new ATOM 443 N GLY A 30 -3.761 -5.316 2.320 1.00 0.00 N ATOM 444 CA GLY A 30 -2.510 -5.846 1.915 1.00 0.00 C ATOM 445 C GLY A 30 -1.382 -4.997 2.382 1.00 0.00 C ATOM 446 O GLY A 30 -1.605 -3.934 2.979 1.00 0.00 O ATOM 0 H GLY A 30 -3.736 -4.346 2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.396 -6.855 2.311 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.482 -5.925 0.828 1.00 0.00 H new ATOM 450 N LEU A 31 -0.189 -5.440 2.102 1.00 0.00 N ATOM 451 CA LEU A 31 1.009 -4.751 2.512 1.00 0.00 C ATOM 452 C LEU A 31 1.510 -3.847 1.402 1.00 0.00 C ATOM 453 O LEU A 31 1.187 -4.072 0.225 1.00 0.00 O ATOM 454 CB LEU A 31 2.086 -5.771 2.987 1.00 0.00 C ATOM 455 CG LEU A 31 2.445 -6.970 2.053 1.00 0.00 C ATOM 456 CD1 LEU A 31 3.210 -6.547 0.800 1.00 0.00 C ATOM 457 CD2 LEU A 31 3.227 -8.020 2.820 1.00 0.00 C ATOM 0 H LEU A 31 -0.016 -6.298 1.578 1.00 0.00 H new ATOM 0 HA LEU A 31 0.781 -4.109 3.363 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.004 -5.216 3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.754 -6.182 3.940 1.00 0.00 H new ATOM 0 HG LEU A 31 1.500 -7.394 1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.429 -7.426 0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.604 -5.849 0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.143 -6.064 1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.470 -8.850 2.156 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.148 -7.580 3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.626 -8.386 3.652 1.00 0.00 H new ATOM 469 N CYS A 32 2.259 -2.842 1.756 1.00 0.00 N ATOM 470 CA CYS A 32 2.800 -1.923 0.788 1.00 0.00 C ATOM 471 C CYS A 32 4.258 -2.235 0.508 1.00 0.00 C ATOM 472 O CYS A 32 5.100 -2.228 1.414 1.00 0.00 O ATOM 473 CB CYS A 32 2.629 -0.489 1.257 1.00 0.00 C ATOM 474 SG CYS A 32 0.901 0.058 1.419 1.00 0.00 S ATOM 0 H CYS A 32 2.513 -2.634 2.722 1.00 0.00 H new ATOM 0 HA CYS A 32 2.247 -2.041 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.124 -0.375 2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.141 0.171 0.557 1.00 0.00 H new ATOM 479 N VAL A 33 4.554 -2.497 -0.733 1.00 0.00 N ATOM 480 CA VAL A 33 5.872 -2.871 -1.152 1.00 0.00 C ATOM 481 C VAL A 33 6.469 -1.740 -1.994 1.00 0.00 C ATOM 482 O VAL A 33 5.782 -1.189 -2.874 1.00 0.00 O ATOM 483 CB VAL A 33 5.857 -4.231 -1.949 1.00 0.00 C ATOM 484 CG1 VAL A 33 4.951 -4.175 -3.176 1.00 0.00 C ATOM 485 CG2 VAL A 33 7.259 -4.657 -2.347 1.00 0.00 C ATOM 0 H VAL A 33 3.875 -2.456 -1.493 1.00 0.00 H new ATOM 0 HA VAL A 33 6.495 -3.029 -0.271 1.00 0.00 H new ATOM 0 HB VAL A 33 5.447 -4.979 -1.271 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.975 -5.136 -3.690 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.930 -3.956 -2.864 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.300 -3.393 -3.851 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.212 -5.598 -2.895 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.706 -3.891 -2.980 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.867 -4.788 -1.452 1.00 0.00 H new ATOM 495 N PRO A 34 7.705 -1.307 -1.680 1.00 0.00 N ATOM 496 CA PRO A 34 8.389 -0.275 -2.449 1.00 0.00 C ATOM 497 C PRO A 34 8.587 -0.695 -3.907 1.00 0.00 C ATOM 498 O PRO A 34 8.712 -1.890 -4.223 1.00 0.00 O ATOM 499 CB PRO A 34 9.745 -0.115 -1.741 1.00 0.00 C ATOM 500 CG PRO A 34 9.901 -1.344 -0.916 1.00 0.00 C ATOM 501 CD PRO A 34 8.517 -1.772 -0.543 1.00 0.00 C ATOM 0 HA PRO A 34 7.817 0.652 -2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.557 -0.019 -2.462 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.762 0.781 -1.120 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.413 -2.127 -1.476 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.500 -1.143 -0.027 1.00 0.00 H new ATOM 0 HD2 PRO A 34 8.450 -2.852 -0.415 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.194 -1.319 0.395 1.00 0.00 H new ATOM 509 N ASP A 35 8.592 0.268 -4.778 1.00 0.00 N ATOM 510 CA ASP A 35 8.757 0.022 -6.196 1.00 0.00 C ATOM 511 C ASP A 35 10.176 0.267 -6.627 1.00 0.00 C ATOM 512 O ASP A 35 10.522 0.112 -7.804 1.00 0.00 O ATOM 513 CB ASP A 35 7.780 0.853 -7.028 1.00 0.00 C ATOM 514 CG ASP A 35 6.368 0.335 -6.941 1.00 0.00 C ATOM 515 OD1 ASP A 35 5.591 0.808 -6.087 1.00 0.00 O ATOM 516 OD2 ASP A 35 6.014 -0.577 -7.722 1.00 0.00 O ATOM 0 H ASP A 35 8.482 1.252 -4.534 1.00 0.00 H new ATOM 0 HA ASP A 35 8.528 -1.029 -6.373 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.806 1.888 -6.688 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.101 0.852 -8.070 1.00 0.00 H new