USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 7 THR OG1 : rot 180:sc= -0.292 USER MOD Single : A 16 THR OG1 : rot 154:sc= 0.0654 USER MOD Single : A 18 GLN : amide:sc= -2.63! C(o=-2.6!,f=-3.9!) USER MOD Single : A 27 TYR OH : rot -68:sc= 0.979 USER MOD Single : A 50 SER OG : rot -51:sc= 1.05 USER MOD Single : A 58 THR OG1 : rot -19:sc= 0.67 USER MOD Single : A 59 TYR OH : rot -153:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 10.038 -6.892 1.742 1.00 0.00 N ATOM 84 CA GLU A 6 9.962 -7.100 0.270 1.00 0.00 C ATOM 85 C GLU A 6 9.893 -5.778 -0.523 1.00 0.00 C ATOM 86 O GLU A 6 9.809 -4.699 0.029 1.00 0.00 O ATOM 87 CB GLU A 6 8.714 -8.005 -0.015 1.00 0.00 C ATOM 88 CG GLU A 6 7.648 -8.043 1.147 1.00 0.00 C ATOM 89 CD GLU A 6 6.996 -6.692 1.468 1.00 0.00 C ATOM 90 OE1 GLU A 6 6.034 -6.387 0.781 1.00 0.00 O ATOM 91 OE2 GLU A 6 7.492 -6.053 2.385 1.00 0.00 O ATOM 0 HA GLU A 6 10.877 -7.586 -0.070 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.227 -7.653 -0.925 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.056 -9.022 -0.209 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.866 -8.753 0.880 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.128 -8.422 2.049 1.00 0.00 H new ATOM 98 N THR A 7 9.947 -5.936 -1.818 1.00 0.00 N ATOM 99 CA THR A 7 9.888 -4.789 -2.778 1.00 0.00 C ATOM 100 C THR A 7 8.899 -5.245 -3.846 1.00 0.00 C ATOM 101 O THR A 7 7.917 -4.588 -4.133 1.00 0.00 O ATOM 102 CB THR A 7 11.286 -4.535 -3.408 1.00 0.00 C ATOM 103 OG1 THR A 7 11.679 -5.768 -4.010 1.00 0.00 O ATOM 104 CG2 THR A 7 12.368 -4.330 -2.345 1.00 0.00 C ATOM 0 H THR A 7 10.033 -6.847 -2.269 1.00 0.00 H new ATOM 0 HA THR A 7 9.588 -3.857 -2.298 1.00 0.00 H new ATOM 0 HB THR A 7 11.206 -3.669 -4.065 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.560 -5.663 -4.427 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.328 -4.156 -2.832 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.113 -3.469 -1.727 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.435 -5.219 -1.718 1.00 0.00 H new ATOM 112 N LEU A 8 9.223 -6.389 -4.397 1.00 0.00 N ATOM 113 CA LEU A 8 8.385 -7.027 -5.464 1.00 0.00 C ATOM 114 C LEU A 8 8.152 -5.986 -6.579 1.00 0.00 C ATOM 115 O LEU A 8 8.831 -4.986 -6.601 1.00 0.00 O ATOM 116 CB LEU A 8 6.986 -7.416 -4.950 1.00 0.00 C ATOM 117 CG LEU A 8 6.869 -7.999 -3.514 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.492 -6.872 -2.498 1.00 0.00 C ATOM 119 CD2 LEU A 8 5.726 -9.027 -3.495 1.00 0.00 C ATOM 0 H LEU A 8 10.055 -6.922 -4.146 1.00 0.00 H new ATOM 0 HA LEU A 8 8.911 -7.919 -5.804 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.353 -6.530 -5.003 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.568 -8.147 -5.642 1.00 0.00 H new ATOM 0 HG LEU A 8 7.824 -8.448 -3.239 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.414 -7.296 -1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.263 -6.102 -2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.536 -6.432 -2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.630 -9.446 -2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.793 -8.538 -3.775 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.944 -9.826 -4.204 1.00 0.00 H new ATOM 131 N CYS A 9 7.226 -6.234 -7.473 1.00 0.00 N ATOM 132 CA CYS A 9 6.931 -5.250 -8.565 1.00 0.00 C ATOM 133 C CYS A 9 5.707 -5.586 -9.429 1.00 0.00 C ATOM 134 O CYS A 9 5.371 -6.722 -9.696 1.00 0.00 O ATOM 135 CB CYS A 9 8.141 -5.082 -9.518 1.00 0.00 C ATOM 136 SG CYS A 9 9.453 -3.964 -8.955 1.00 0.00 S ATOM 0 H CYS A 9 6.658 -7.081 -7.494 1.00 0.00 H new ATOM 0 HA CYS A 9 6.714 -4.328 -8.025 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.579 -6.065 -9.692 1.00 0.00 H new ATOM 0 HB3 CYS A 9 7.773 -4.722 -10.479 1.00 0.00 H new ATOM 141 N GLY A 10 5.049 -4.524 -9.807 1.00 0.00 N ATOM 142 CA GLY A 10 3.827 -4.604 -10.670 1.00 0.00 C ATOM 143 C GLY A 10 2.804 -5.628 -10.188 1.00 0.00 C ATOM 144 O GLY A 10 2.347 -5.539 -9.068 1.00 0.00 O ATOM 0 H GLY A 10 5.314 -3.574 -9.547 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.355 -3.622 -10.709 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.127 -4.854 -11.688 1.00 0.00 H new ATOM 148 N GLY A 11 2.477 -6.566 -11.034 1.00 0.00 N ATOM 149 CA GLY A 11 1.477 -7.614 -10.654 1.00 0.00 C ATOM 150 C GLY A 11 1.970 -8.406 -9.450 1.00 0.00 C ATOM 151 O GLY A 11 1.201 -8.767 -8.582 1.00 0.00 O ATOM 0 H GLY A 11 2.858 -6.655 -11.976 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.520 -7.146 -10.422 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.308 -8.286 -11.495 1.00 0.00 H new ATOM 155 N GLU A 12 3.253 -8.650 -9.423 1.00 0.00 N ATOM 156 CA GLU A 12 3.839 -9.418 -8.290 1.00 0.00 C ATOM 157 C GLU A 12 3.714 -8.575 -7.029 1.00 0.00 C ATOM 158 O GLU A 12 3.346 -9.072 -5.985 1.00 0.00 O ATOM 159 CB GLU A 12 5.312 -9.701 -8.575 1.00 0.00 C ATOM 160 CG GLU A 12 5.993 -10.358 -7.339 1.00 0.00 C ATOM 161 CD GLU A 12 7.499 -10.193 -7.497 1.00 0.00 C ATOM 162 OE1 GLU A 12 7.895 -9.039 -7.557 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.151 -11.219 -7.552 1.00 0.00 O ATOM 0 H GLU A 12 3.918 -8.351 -10.136 1.00 0.00 H new ATOM 0 HA GLU A 12 3.315 -10.365 -8.162 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.401 -10.360 -9.439 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.824 -8.773 -8.828 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.651 -9.886 -6.418 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.729 -11.413 -7.273 1.00 0.00 H new ATOM 170 N LEU A 13 4.023 -7.310 -7.153 1.00 0.00 N ATOM 171 CA LEU A 13 3.930 -6.419 -5.955 1.00 0.00 C ATOM 172 C LEU A 13 2.557 -6.501 -5.342 1.00 0.00 C ATOM 173 O LEU A 13 2.443 -6.357 -4.141 1.00 0.00 O ATOM 174 CB LEU A 13 4.294 -4.950 -6.389 1.00 0.00 C ATOM 175 CG LEU A 13 3.324 -3.840 -5.818 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.020 -3.116 -4.682 1.00 0.00 C ATOM 177 CD2 LEU A 13 3.050 -2.858 -6.925 1.00 0.00 C ATOM 0 H LEU A 13 4.331 -6.860 -8.015 1.00 0.00 H new ATOM 0 HA LEU A 13 4.636 -6.742 -5.190 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.310 -4.729 -6.063 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.289 -4.894 -7.478 1.00 0.00 H new ATOM 0 HG LEU A 13 2.397 -4.285 -5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.359 -2.348 -4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.269 -3.828 -3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.934 -2.651 -5.052 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.382 -2.077 -6.562 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.987 -2.409 -7.254 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.582 -3.375 -7.763 1.00 0.00 H new ATOM 189 N VAL A 14 1.561 -6.727 -6.159 1.00 0.00 N ATOM 190 CA VAL A 14 0.175 -6.825 -5.615 1.00 0.00 C ATOM 191 C VAL A 14 0.201 -7.750 -4.386 1.00 0.00 C ATOM 192 O VAL A 14 -0.616 -7.584 -3.504 1.00 0.00 O ATOM 193 CB VAL A 14 -0.768 -7.386 -6.734 1.00 0.00 C ATOM 194 CG1 VAL A 14 -2.223 -7.488 -6.224 1.00 0.00 C ATOM 195 CG2 VAL A 14 -0.760 -6.406 -7.937 1.00 0.00 C ATOM 0 H VAL A 14 1.646 -6.847 -7.168 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.201 -5.849 -5.309 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.410 -8.374 -7.022 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.860 -7.880 -7.017 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.261 -8.157 -5.364 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.576 -6.499 -5.930 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.414 -6.788 -8.721 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.116 -5.428 -7.612 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.255 -6.313 -8.324 1.00 0.00 H new ATOM 205 N ASP A 15 1.119 -8.679 -4.342 1.00 0.00 N ATOM 206 CA ASP A 15 1.197 -9.607 -3.172 1.00 0.00 C ATOM 207 C ASP A 15 1.358 -8.856 -1.840 1.00 0.00 C ATOM 208 O ASP A 15 0.758 -9.242 -0.854 1.00 0.00 O ATOM 209 CB ASP A 15 2.384 -10.554 -3.342 1.00 0.00 C ATOM 210 CG ASP A 15 2.399 -11.535 -2.166 1.00 0.00 C ATOM 211 OD1 ASP A 15 1.645 -12.487 -2.272 1.00 0.00 O ATOM 212 OD2 ASP A 15 3.151 -11.280 -1.238 1.00 0.00 O ATOM 0 H ASP A 15 1.820 -8.837 -5.066 1.00 0.00 H new ATOM 0 HA ASP A 15 0.259 -10.161 -3.141 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.304 -11.095 -4.285 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.316 -9.990 -3.376 1.00 0.00 H new ATOM 217 N THR A 16 2.142 -7.800 -1.829 1.00 0.00 N ATOM 218 CA THR A 16 2.322 -7.056 -0.539 1.00 0.00 C ATOM 219 C THR A 16 0.946 -6.607 -0.027 1.00 0.00 C ATOM 220 O THR A 16 0.610 -6.751 1.134 1.00 0.00 O ATOM 221 CB THR A 16 3.295 -5.830 -0.762 1.00 0.00 C ATOM 222 OG1 THR A 16 3.484 -5.307 0.542 1.00 0.00 O ATOM 223 CG2 THR A 16 2.723 -4.618 -1.520 1.00 0.00 C ATOM 0 H THR A 16 2.651 -7.430 -2.632 1.00 0.00 H new ATOM 0 HA THR A 16 2.774 -7.701 0.214 1.00 0.00 H new ATOM 0 HB THR A 16 4.145 -6.209 -1.329 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.345 -4.841 0.586 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.489 -3.848 -1.606 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.407 -4.928 -2.516 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.867 -4.219 -0.976 1.00 0.00 H new ATOM 231 N LEU A 17 0.140 -6.064 -0.897 1.00 0.00 N ATOM 232 CA LEU A 17 -1.195 -5.637 -0.425 1.00 0.00 C ATOM 233 C LEU A 17 -2.021 -6.880 -0.164 1.00 0.00 C ATOM 234 O LEU A 17 -2.637 -7.016 0.871 1.00 0.00 O ATOM 235 CB LEU A 17 -1.921 -4.906 -1.449 1.00 0.00 C ATOM 236 CG LEU A 17 -1.135 -3.723 -1.970 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.892 -3.191 -3.106 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.176 -2.634 -0.947 1.00 0.00 C ATOM 0 H LEU A 17 0.343 -5.903 -1.884 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.048 -5.011 0.455 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.155 -5.577 -2.275 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.870 -4.559 -1.041 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.115 -4.020 -2.213 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.367 -2.331 -3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.990 -3.961 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.883 -2.884 -2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.613 -1.774 -1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.211 -2.342 -0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.734 -2.992 -0.017 1.00 0.00 H new ATOM 250 N GLN A 18 -2.014 -7.761 -1.123 1.00 0.00 N ATOM 251 CA GLN A 18 -2.797 -9.009 -0.989 1.00 0.00 C ATOM 252 C GLN A 18 -2.655 -9.631 0.383 1.00 0.00 C ATOM 253 O GLN A 18 -3.672 -9.985 0.947 1.00 0.00 O ATOM 254 CB GLN A 18 -2.339 -10.012 -2.078 1.00 0.00 C ATOM 255 CG GLN A 18 -3.196 -11.319 -2.082 1.00 0.00 C ATOM 256 CD GLN A 18 -2.820 -12.219 -0.888 1.00 0.00 C ATOM 257 OE1 GLN A 18 -1.681 -12.307 -0.488 1.00 0.00 O ATOM 258 NE2 GLN A 18 -3.727 -12.916 -0.270 1.00 0.00 N ATOM 0 H GLN A 18 -1.496 -7.666 -1.996 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.851 -8.763 -1.119 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.403 -9.536 -3.056 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.292 -10.268 -1.915 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.255 -11.066 -2.034 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.040 -11.860 -3.015 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.700 -12.871 -0.574 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.466 -13.507 0.519 1.00 0.00 H new ATOM 267 N PHE A 19 -1.458 -9.758 0.889 1.00 0.00 N ATOM 268 CA PHE A 19 -1.414 -10.378 2.233 1.00 0.00 C ATOM 269 C PHE A 19 -2.032 -9.417 3.267 1.00 0.00 C ATOM 270 O PHE A 19 -2.685 -9.905 4.169 1.00 0.00 O ATOM 271 CB PHE A 19 0.074 -10.745 2.606 1.00 0.00 C ATOM 272 CG PHE A 19 0.913 -9.552 3.073 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.694 -9.007 4.325 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.886 -9.009 2.262 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.432 -7.933 4.760 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.626 -7.932 2.705 1.00 0.00 C ATOM 277 CZ PHE A 19 2.401 -7.397 3.944 1.00 0.00 C ATOM 0 H PHE A 19 -0.572 -9.481 0.465 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.997 -11.299 2.233 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.065 -11.499 3.393 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.554 -11.196 1.738 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.065 -9.430 4.967 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.069 -9.425 1.282 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.252 -7.512 5.738 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.389 -7.508 2.069 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.985 -6.553 4.282 1.00 0.00 H new ATOM 287 N VAL A 20 -1.849 -8.111 3.167 1.00 0.00 N ATOM 288 CA VAL A 20 -2.462 -7.240 4.191 1.00 0.00 C ATOM 289 C VAL A 20 -3.881 -6.754 3.862 1.00 0.00 C ATOM 290 O VAL A 20 -4.790 -6.976 4.642 1.00 0.00 O ATOM 291 CB VAL A 20 -1.467 -6.110 4.361 1.00 0.00 C ATOM 292 CG1 VAL A 20 -1.392 -5.132 3.187 1.00 0.00 C ATOM 293 CG2 VAL A 20 -1.791 -5.389 5.586 1.00 0.00 C ATOM 0 H VAL A 20 -1.315 -7.638 2.437 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.634 -7.790 5.116 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.481 -6.571 4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.653 -4.360 3.403 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.102 -5.669 2.284 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.367 -4.669 3.037 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.084 -4.571 5.725 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.802 -4.987 5.515 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.730 -6.069 6.436 1.00 0.00 H new ATOM 303 N CYS A 21 -4.056 -6.101 2.736 1.00 0.00 N ATOM 304 CA CYS A 21 -5.415 -5.621 2.393 1.00 0.00 C ATOM 305 C CYS A 21 -6.415 -6.767 2.392 1.00 0.00 C ATOM 306 O CYS A 21 -7.398 -6.788 3.114 1.00 0.00 O ATOM 307 CB CYS A 21 -5.387 -5.025 1.061 1.00 0.00 C ATOM 308 SG CYS A 21 -7.049 -4.604 0.500 1.00 0.00 S ATOM 0 H CYS A 21 -3.326 -5.887 2.057 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.721 -4.888 3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.767 -4.129 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.928 -5.720 0.358 1.00 0.00 H new ATOM 313 N GLY A 22 -6.097 -7.695 1.536 1.00 0.00 N ATOM 314 CA GLY A 22 -6.934 -8.895 1.377 1.00 0.00 C ATOM 315 C GLY A 22 -8.324 -8.546 0.860 1.00 0.00 C ATOM 316 O GLY A 22 -8.575 -7.512 0.266 1.00 0.00 O ATOM 0 H GLY A 22 -5.275 -7.664 0.932 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.452 -9.587 0.686 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.020 -9.409 2.335 1.00 0.00 H new ATOM 320 N ASP A 23 -9.118 -9.529 1.163 1.00 0.00 N ATOM 321 CA ASP A 23 -10.571 -9.732 0.906 1.00 0.00 C ATOM 322 C ASP A 23 -11.478 -8.531 0.540 1.00 0.00 C ATOM 323 O ASP A 23 -12.583 -8.417 1.033 1.00 0.00 O ATOM 324 CB ASP A 23 -11.105 -10.495 2.186 1.00 0.00 C ATOM 325 CG ASP A 23 -10.320 -11.799 2.512 1.00 0.00 C ATOM 326 OD1 ASP A 23 -9.297 -12.043 1.886 1.00 0.00 O ATOM 327 OD2 ASP A 23 -10.801 -12.485 3.394 1.00 0.00 O ATOM 0 H ASP A 23 -8.740 -10.332 1.665 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.638 -10.276 -0.036 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.052 -9.826 3.045 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.156 -10.742 2.038 1.00 0.00 H new ATOM 332 N ARG A 24 -11.013 -7.644 -0.301 1.00 0.00 N ATOM 333 CA ARG A 24 -11.827 -6.469 -0.718 1.00 0.00 C ATOM 334 C ARG A 24 -11.156 -5.845 -1.930 1.00 0.00 C ATOM 335 O ARG A 24 -11.810 -5.322 -2.812 1.00 0.00 O ATOM 336 CB ARG A 24 -11.931 -5.478 0.463 1.00 0.00 C ATOM 337 CG ARG A 24 -10.655 -5.420 1.363 1.00 0.00 C ATOM 338 CD ARG A 24 -11.054 -4.483 2.502 1.00 0.00 C ATOM 339 NE ARG A 24 -10.089 -4.522 3.654 1.00 0.00 N ATOM 340 CZ ARG A 24 -10.336 -5.344 4.637 1.00 0.00 C ATOM 341 NH1 ARG A 24 -11.356 -5.131 5.425 1.00 0.00 N ATOM 342 NH2 ARG A 24 -9.535 -6.352 4.771 1.00 0.00 N ATOM 0 H ARG A 24 -10.085 -7.688 -0.723 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.842 -6.759 -0.990 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.131 -4.481 0.070 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.786 -5.754 1.081 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.382 -6.408 1.735 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.795 -5.038 0.813 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.118 -3.463 2.122 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.048 -4.754 2.858 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.264 -3.922 3.667 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.959 -4.323 5.272 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.550 -5.773 6.193 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.756 -6.474 4.124 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.683 -7.025 5.523 1.00 0.00 H new ATOM 356 N GLY A 25 -9.853 -5.917 -1.940 1.00 0.00 N ATOM 357 CA GLY A 25 -9.093 -5.345 -3.085 1.00 0.00 C ATOM 358 C GLY A 25 -8.354 -4.107 -2.611 1.00 0.00 C ATOM 359 O GLY A 25 -8.527 -3.724 -1.481 1.00 0.00 O ATOM 0 H GLY A 25 -9.285 -6.345 -1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.388 -6.079 -3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.772 -5.091 -3.899 1.00 0.00 H new ATOM 363 N PHE A 26 -7.564 -3.485 -3.436 1.00 0.00 N ATOM 364 CA PHE A 26 -6.783 -2.255 -3.037 1.00 0.00 C ATOM 365 C PHE A 26 -6.667 -1.347 -4.230 1.00 0.00 C ATOM 366 O PHE A 26 -6.824 -1.804 -5.348 1.00 0.00 O ATOM 367 CB PHE A 26 -5.360 -2.626 -2.599 1.00 0.00 C ATOM 368 CG PHE A 26 -5.114 -4.020 -3.141 1.00 0.00 C ATOM 369 CD1 PHE A 26 -4.891 -4.259 -4.468 1.00 0.00 C ATOM 370 CD2 PHE A 26 -5.164 -5.053 -2.263 1.00 0.00 C ATOM 371 CE1 PHE A 26 -4.720 -5.547 -4.895 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.997 -6.341 -2.664 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.770 -6.601 -4.000 1.00 0.00 C ATOM 0 H PHE A 26 -7.414 -3.777 -4.402 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.305 -1.771 -2.211 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.632 -1.918 -2.994 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.267 -2.606 -1.513 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.850 -3.440 -5.171 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.341 -4.847 -1.218 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.544 -5.744 -5.942 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -5.041 -7.148 -1.948 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.633 -7.616 -4.343 1.00 0.00 H new ATOM 383 N TYR A 27 -6.388 -0.108 -3.942 1.00 0.00 N ATOM 384 CA TYR A 27 -6.232 0.898 -5.015 1.00 0.00 C ATOM 385 C TYR A 27 -4.832 1.458 -4.803 1.00 0.00 C ATOM 386 O TYR A 27 -4.418 1.663 -3.681 1.00 0.00 O ATOM 387 CB TYR A 27 -7.301 2.051 -4.892 1.00 0.00 C ATOM 388 CG TYR A 27 -7.853 2.219 -3.457 1.00 0.00 C ATOM 389 CD1 TYR A 27 -7.032 2.464 -2.370 1.00 0.00 C ATOM 390 CD2 TYR A 27 -9.215 2.111 -3.241 1.00 0.00 C ATOM 391 CE1 TYR A 27 -7.560 2.594 -1.102 1.00 0.00 C ATOM 392 CE2 TYR A 27 -9.741 2.242 -1.974 1.00 0.00 C ATOM 393 CZ TYR A 27 -8.917 2.483 -0.900 1.00 0.00 C ATOM 394 OH TYR A 27 -9.444 2.610 0.364 1.00 0.00 O ATOM 0 H TYR A 27 -6.261 0.250 -2.996 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.375 0.459 -6.003 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.851 2.990 -5.214 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.128 1.845 -5.571 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.966 2.554 -2.516 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.874 1.922 -4.075 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.906 2.784 -0.264 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.807 2.155 -1.824 1.00 0.00 H new ATOM 0 HH TYR A 27 -9.162 1.850 0.914 1.00 0.00 H new ATOM 635 N ILE A 42 1.448 2.959 -4.791 1.00 0.00 N ATOM 636 CA ILE A 42 2.028 1.636 -5.128 1.00 0.00 C ATOM 637 C ILE A 42 3.233 1.679 -6.085 1.00 0.00 C ATOM 638 O ILE A 42 3.533 2.700 -6.672 1.00 0.00 O ATOM 639 CB ILE A 42 0.851 0.805 -5.698 1.00 0.00 C ATOM 640 CG1 ILE A 42 0.775 -0.475 -4.930 1.00 0.00 C ATOM 641 CG2 ILE A 42 1.006 0.466 -7.192 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.323 -0.215 -3.508 1.00 0.00 C ATOM 0 HA ILE A 42 2.459 1.186 -4.234 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.052 1.408 -5.599 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.081 -1.159 -5.419 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.751 -0.961 -4.925 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.147 -0.117 -7.524 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.064 1.388 -7.770 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.917 -0.114 -7.341 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.273 -1.158 -2.964 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.033 0.451 -3.017 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.663 0.250 -3.519 1.00 0.00 H new ATOM 654 N VAL A 43 3.834 0.522 -6.206 1.00 0.00 N ATOM 655 CA VAL A 43 5.040 0.239 -7.039 1.00 0.00 C ATOM 656 C VAL A 43 6.154 1.203 -6.659 1.00 0.00 C ATOM 657 O VAL A 43 7.120 0.784 -6.056 1.00 0.00 O ATOM 658 CB VAL A 43 4.785 0.368 -8.597 1.00 0.00 C ATOM 659 CG1 VAL A 43 4.245 -0.944 -9.150 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.858 1.496 -9.078 1.00 0.00 C ATOM 0 H VAL A 43 3.501 -0.307 -5.714 1.00 0.00 H new ATOM 0 HA VAL A 43 5.311 -0.797 -6.838 1.00 0.00 H new ATOM 0 HB VAL A 43 5.773 0.627 -8.978 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.073 -0.844 -10.222 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.968 -1.739 -8.971 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.306 -1.189 -8.654 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.777 1.462 -10.164 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.870 1.368 -8.636 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.269 2.459 -8.775 1.00 0.00 H new ATOM 670 N GLU A 44 6.028 2.459 -6.980 1.00 0.00 N ATOM 671 CA GLU A 44 7.109 3.410 -6.612 1.00 0.00 C ATOM 672 C GLU A 44 7.354 3.244 -5.126 1.00 0.00 C ATOM 673 O GLU A 44 8.485 3.283 -4.685 1.00 0.00 O ATOM 674 CB GLU A 44 6.647 4.821 -6.979 1.00 0.00 C ATOM 675 CG GLU A 44 6.887 4.918 -8.503 1.00 0.00 C ATOM 676 CD GLU A 44 6.208 6.145 -9.137 1.00 0.00 C ATOM 677 OE1 GLU A 44 5.114 6.438 -8.681 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.796 6.696 -10.042 1.00 0.00 O ATOM 0 H GLU A 44 5.233 2.864 -7.475 1.00 0.00 H new ATOM 0 HA GLU A 44 8.043 3.224 -7.143 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.596 4.972 -6.731 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.214 5.578 -6.438 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.959 4.962 -8.695 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.514 4.013 -8.983 1.00 0.00 H new ATOM 685 N GLU A 45 6.316 3.054 -4.363 1.00 0.00 N ATOM 686 CA GLU A 45 6.628 2.890 -2.929 1.00 0.00 C ATOM 687 C GLU A 45 7.241 1.491 -2.647 1.00 0.00 C ATOM 688 O GLU A 45 8.263 1.430 -2.010 1.00 0.00 O ATOM 689 CB GLU A 45 5.343 3.080 -2.099 1.00 0.00 C ATOM 690 CG GLU A 45 4.708 1.723 -1.800 1.00 0.00 C ATOM 691 CD GLU A 45 3.394 1.857 -1.067 1.00 0.00 C ATOM 692 OE1 GLU A 45 3.296 2.793 -0.289 1.00 0.00 O ATOM 693 OE2 GLU A 45 2.573 1.002 -1.334 1.00 0.00 O ATOM 0 H GLU A 45 5.337 3.008 -4.645 1.00 0.00 H new ATOM 0 HA GLU A 45 7.363 3.643 -2.645 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.575 3.595 -1.167 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.638 3.708 -2.644 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.548 1.185 -2.734 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.396 1.125 -1.202 1.00 0.00 H new ATOM 700 N CYS A 46 6.663 0.398 -3.095 1.00 0.00 N ATOM 701 CA CYS A 46 7.292 -0.933 -2.770 1.00 0.00 C ATOM 702 C CYS A 46 8.272 -1.415 -3.820 1.00 0.00 C ATOM 703 O CYS A 46 9.381 -1.804 -3.513 1.00 0.00 O ATOM 704 CB CYS A 46 6.187 -1.971 -2.589 1.00 0.00 C ATOM 705 SG CYS A 46 6.526 -3.448 -1.598 1.00 0.00 S ATOM 0 H CYS A 46 5.811 0.364 -3.654 1.00 0.00 H new ATOM 0 HA CYS A 46 7.866 -0.799 -1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.330 -1.465 -2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.881 -2.303 -3.581 1.00 0.00 H new ATOM 710 N CYS A 47 7.806 -1.370 -5.044 1.00 0.00 N ATOM 711 CA CYS A 47 8.657 -1.817 -6.182 1.00 0.00 C ATOM 712 C CYS A 47 9.896 -0.924 -6.084 1.00 0.00 C ATOM 713 O CYS A 47 10.979 -1.458 -6.213 1.00 0.00 O ATOM 714 CB CYS A 47 7.920 -1.629 -7.563 1.00 0.00 C ATOM 715 SG CYS A 47 8.744 -2.076 -9.119 1.00 0.00 S ATOM 0 H CYS A 47 6.874 -1.043 -5.301 1.00 0.00 H new ATOM 0 HA CYS A 47 8.900 -2.878 -6.131 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.994 -2.202 -7.514 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.641 -0.578 -7.638 1.00 0.00 H new ATOM 720 N PHE A 48 9.785 0.380 -5.871 1.00 0.00 N ATOM 721 CA PHE A 48 11.036 1.132 -5.781 1.00 0.00 C ATOM 722 C PHE A 48 11.551 1.144 -4.321 1.00 0.00 C ATOM 723 O PHE A 48 12.756 1.071 -4.175 1.00 0.00 O ATOM 724 CB PHE A 48 10.711 2.492 -6.331 1.00 0.00 C ATOM 725 CG PHE A 48 10.944 2.578 -7.842 1.00 0.00 C ATOM 726 CD1 PHE A 48 10.105 1.884 -8.693 1.00 0.00 C ATOM 727 CD2 PHE A 48 11.963 3.340 -8.376 1.00 0.00 C ATOM 728 CE1 PHE A 48 10.277 1.949 -10.056 1.00 0.00 C ATOM 729 CE2 PHE A 48 12.139 3.408 -9.743 1.00 0.00 C ATOM 730 CZ PHE A 48 11.295 2.712 -10.586 1.00 0.00 C ATOM 0 H PHE A 48 8.919 0.909 -5.764 1.00 0.00 H new ATOM 0 HA PHE A 48 11.854 0.691 -6.351 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.670 2.731 -6.112 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.323 3.241 -5.828 1.00 0.00 H new ATOM 0 HD1 PHE A 48 9.306 1.284 -8.283 1.00 0.00 H new ATOM 0 HD2 PHE A 48 12.626 3.886 -7.721 1.00 0.00 H new ATOM 0 HE1 PHE A 48 9.615 1.402 -10.711 1.00 0.00 H new ATOM 0 HE2 PHE A 48 12.938 4.007 -10.154 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.432 2.765 -11.656 1.00 0.00 H new ATOM 740 N ARG A 49 10.747 1.245 -3.270 1.00 0.00 N ATOM 741 CA ARG A 49 11.425 1.233 -1.909 1.00 0.00 C ATOM 742 C ARG A 49 11.488 -0.221 -1.370 1.00 0.00 C ATOM 743 O ARG A 49 11.913 -1.115 -2.073 1.00 0.00 O ATOM 744 CB ARG A 49 10.638 2.251 -0.976 1.00 0.00 C ATOM 745 CG ARG A 49 10.425 3.542 -1.848 1.00 0.00 C ATOM 746 CD ARG A 49 9.491 4.579 -1.221 1.00 0.00 C ATOM 747 NE ARG A 49 9.193 5.574 -2.312 1.00 0.00 N ATOM 748 CZ ARG A 49 9.347 6.848 -2.101 1.00 0.00 C ATOM 749 NH1 ARG A 49 10.551 7.342 -2.152 1.00 0.00 N ATOM 750 NH2 ARG A 49 8.285 7.553 -1.844 1.00 0.00 N ATOM 0 H ARG A 49 9.731 1.329 -3.282 1.00 0.00 H new ATOM 0 HA ARG A 49 12.462 1.565 -1.954 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.684 1.832 -0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.207 2.476 -0.074 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.394 4.007 -2.031 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.024 3.249 -2.818 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.576 4.112 -0.857 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.963 5.065 -0.367 1.00 0.00 H new ATOM 0 HE ARG A 49 8.868 5.247 -3.222 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.344 6.733 -2.353 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.701 8.338 -1.991 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.370 7.104 -1.813 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.367 8.555 -1.673 1.00 0.00 H new ATOM 764 N SER A 50 11.086 -0.419 -0.142 1.00 0.00 N ATOM 765 CA SER A 50 11.099 -1.804 0.475 1.00 0.00 C ATOM 766 C SER A 50 9.899 -2.019 1.429 1.00 0.00 C ATOM 767 O SER A 50 10.044 -2.643 2.464 1.00 0.00 O ATOM 768 CB SER A 50 12.453 -2.007 1.250 1.00 0.00 C ATOM 769 OG SER A 50 12.453 -3.349 1.745 1.00 0.00 O ATOM 0 H SER A 50 10.744 0.318 0.475 1.00 0.00 H new ATOM 0 HA SER A 50 11.011 -2.539 -0.325 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.304 -1.839 0.590 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.539 -1.293 2.069 1.00 0.00 H new ATOM 0 HG SER A 50 11.615 -3.521 2.224 1.00 0.00 H new ATOM 775 N CYS A 51 8.775 -1.485 1.009 1.00 0.00 N ATOM 776 CA CYS A 51 7.493 -1.578 1.787 1.00 0.00 C ATOM 777 C CYS A 51 7.688 -1.355 3.312 1.00 0.00 C ATOM 778 O CYS A 51 8.649 -0.730 3.722 1.00 0.00 O ATOM 779 CB CYS A 51 6.887 -2.989 1.455 1.00 0.00 C ATOM 780 SG CYS A 51 5.613 -3.104 0.170 1.00 0.00 S ATOM 0 H CYS A 51 8.690 -0.972 0.131 1.00 0.00 H new ATOM 0 HA CYS A 51 6.810 -0.780 1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.710 -3.643 1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.467 -3.394 2.376 1.00 0.00 H new ATOM 785 N ASP A 52 6.748 -1.849 4.082 1.00 0.00 N ATOM 786 CA ASP A 52 6.755 -1.757 5.581 1.00 0.00 C ATOM 787 C ASP A 52 5.517 -2.529 6.044 1.00 0.00 C ATOM 788 O ASP A 52 5.614 -3.628 6.560 1.00 0.00 O ATOM 789 CB ASP A 52 6.650 -0.282 6.095 1.00 0.00 C ATOM 790 CG ASP A 52 6.780 -0.296 7.638 1.00 0.00 C ATOM 791 OD1 ASP A 52 5.904 -0.824 8.321 1.00 0.00 O ATOM 792 OD2 ASP A 52 7.788 0.240 8.061 1.00 0.00 O ATOM 0 H ASP A 52 5.933 -2.338 3.712 1.00 0.00 H new ATOM 0 HA ASP A 52 7.691 -2.157 5.971 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.435 0.331 5.653 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.698 0.157 5.798 1.00 0.00 H new ATOM 797 N LEU A 53 4.388 -1.901 5.839 1.00 0.00 N ATOM 798 CA LEU A 53 3.037 -2.444 6.196 1.00 0.00 C ATOM 799 C LEU A 53 2.118 -1.241 6.141 1.00 0.00 C ATOM 800 O LEU A 53 1.403 -1.101 5.170 1.00 0.00 O ATOM 801 CB LEU A 53 3.042 -3.050 7.629 1.00 0.00 C ATOM 802 CG LEU A 53 2.534 -4.510 7.643 1.00 0.00 C ATOM 803 CD1 LEU A 53 1.005 -4.558 7.473 1.00 0.00 C ATOM 804 CD2 LEU A 53 3.064 -5.393 6.472 1.00 0.00 C ATOM 0 H LEU A 53 4.346 -0.976 5.412 1.00 0.00 H new ATOM 0 HA LEU A 53 2.727 -3.243 5.522 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.053 -3.014 8.034 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.416 -2.442 8.282 1.00 0.00 H new ATOM 0 HG LEU A 53 2.891 -4.891 8.600 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.670 -5.595 7.486 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.531 -4.013 8.289 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.730 -4.100 6.523 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.656 -6.400 6.562 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.754 -4.960 5.521 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.152 -5.437 6.513 1.00 0.00 H new ATOM 816 N ALA A 54 2.200 -0.460 7.186 1.00 0.00 N ATOM 817 CA ALA A 54 1.396 0.809 7.372 1.00 0.00 C ATOM 818 C ALA A 54 0.785 1.330 6.063 1.00 0.00 C ATOM 819 O ALA A 54 -0.375 1.683 5.992 1.00 0.00 O ATOM 820 CB ALA A 54 2.316 1.882 7.973 1.00 0.00 C ATOM 0 H ALA A 54 2.826 -0.655 7.968 1.00 0.00 H new ATOM 0 HA ALA A 54 0.563 0.582 8.037 1.00 0.00 H new ATOM 0 HB1 ALA A 54 1.754 2.805 8.115 1.00 0.00 H new ATOM 0 HB2 ALA A 54 2.697 1.538 8.935 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.151 2.066 7.297 1.00 0.00 H new ATOM 826 N LEU A 55 1.627 1.354 5.066 1.00 0.00 N ATOM 827 CA LEU A 55 1.293 1.796 3.716 1.00 0.00 C ATOM 828 C LEU A 55 0.305 0.769 3.130 1.00 0.00 C ATOM 829 O LEU A 55 -0.883 1.003 3.059 1.00 0.00 O ATOM 830 CB LEU A 55 2.657 1.861 3.059 1.00 0.00 C ATOM 831 CG LEU A 55 3.389 3.162 3.457 1.00 0.00 C ATOM 832 CD1 LEU A 55 4.849 3.104 2.994 1.00 0.00 C ATOM 833 CD2 LEU A 55 2.719 4.359 2.759 1.00 0.00 C ATOM 0 H LEU A 55 2.599 1.059 5.162 1.00 0.00 H new ATOM 0 HA LEU A 55 0.788 2.755 3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.252 0.997 3.356 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.548 1.815 1.975 1.00 0.00 H new ATOM 0 HG LEU A 55 3.343 3.271 4.541 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.358 4.025 3.279 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.346 2.255 3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.883 2.991 1.910 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.234 5.278 3.039 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.773 4.227 1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.675 4.421 3.065 1.00 0.00 H new ATOM 845 N LEU A 56 0.797 -0.358 2.709 1.00 0.00 N ATOM 846 CA LEU A 56 -0.085 -1.416 2.131 1.00 0.00 C ATOM 847 C LEU A 56 -1.401 -1.545 2.909 1.00 0.00 C ATOM 848 O LEU A 56 -2.452 -1.707 2.309 1.00 0.00 O ATOM 849 CB LEU A 56 0.679 -2.716 2.166 1.00 0.00 C ATOM 850 CG LEU A 56 2.070 -2.621 1.473 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.116 -1.587 0.313 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.222 -2.413 2.498 1.00 0.00 C ATOM 0 H LEU A 56 1.788 -0.599 2.739 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.352 -1.151 1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.816 -3.023 3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.088 -3.492 1.679 1.00 0.00 H new ATOM 0 HG LEU A 56 2.232 -3.591 1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.115 -1.574 -0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.390 -1.865 -0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.876 -0.596 0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.173 -2.353 1.969 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.055 -1.489 3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.246 -3.252 3.193 1.00 0.00 H new ATOM 864 N GLU A 57 -1.285 -1.456 4.215 1.00 0.00 N ATOM 865 CA GLU A 57 -2.498 -1.567 5.067 1.00 0.00 C ATOM 866 C GLU A 57 -3.583 -0.602 4.559 1.00 0.00 C ATOM 867 O GLU A 57 -4.733 -0.948 4.358 1.00 0.00 O ATOM 868 CB GLU A 57 -2.141 -1.207 6.530 1.00 0.00 C ATOM 869 CG GLU A 57 -1.082 -2.184 7.032 1.00 0.00 C ATOM 870 CD GLU A 57 -0.824 -2.019 8.530 1.00 0.00 C ATOM 871 OE1 GLU A 57 -1.723 -2.356 9.280 1.00 0.00 O ATOM 872 OE2 GLU A 57 0.265 -1.575 8.844 1.00 0.00 O ATOM 0 H GLU A 57 -0.409 -1.313 4.717 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.872 -2.590 5.022 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.768 -0.184 6.587 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.030 -1.258 7.159 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.404 -3.205 6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.153 -2.027 6.483 1.00 0.00 H new ATOM 879 N THR A 58 -3.148 0.614 4.350 1.00 0.00 N ATOM 880 CA THR A 58 -4.084 1.673 3.863 1.00 0.00 C ATOM 881 C THR A 58 -4.321 1.661 2.338 1.00 0.00 C ATOM 882 O THR A 58 -5.147 2.427 1.868 1.00 0.00 O ATOM 883 CB THR A 58 -3.516 3.061 4.375 1.00 0.00 C ATOM 884 OG1 THR A 58 -4.322 4.114 3.863 1.00 0.00 O ATOM 885 CG2 THR A 58 -2.119 3.385 3.862 1.00 0.00 C ATOM 0 H THR A 58 -2.186 0.920 4.495 1.00 0.00 H new ATOM 0 HA THR A 58 -5.078 1.482 4.269 1.00 0.00 H new ATOM 0 HB THR A 58 -3.507 2.978 5.462 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.833 3.790 3.092 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.801 4.350 4.257 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.423 2.612 4.189 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.132 3.425 2.773 1.00 0.00 H new ATOM 893 N TYR A 59 -3.624 0.826 1.597 1.00 0.00 N ATOM 894 CA TYR A 59 -3.889 0.832 0.107 1.00 0.00 C ATOM 895 C TYR A 59 -5.163 0.027 -0.146 1.00 0.00 C ATOM 896 O TYR A 59 -5.801 0.113 -1.182 1.00 0.00 O ATOM 897 CB TYR A 59 -2.713 0.204 -0.637 1.00 0.00 C ATOM 898 CG TYR A 59 -1.675 1.309 -0.856 1.00 0.00 C ATOM 899 CD1 TYR A 59 -1.750 2.175 -1.929 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.647 1.451 0.031 1.00 0.00 C ATOM 901 CE1 TYR A 59 -0.803 3.163 -2.099 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.292 2.427 -0.131 1.00 0.00 C ATOM 903 CZ TYR A 59 0.229 3.292 -1.195 1.00 0.00 C ATOM 904 OH TYR A 59 1.196 4.261 -1.345 1.00 0.00 O ATOM 0 H TYR A 59 -2.917 0.170 1.931 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.010 1.854 -0.253 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.286 -0.616 -0.060 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -3.039 -0.213 -1.590 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -2.557 2.078 -2.641 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -0.576 0.780 0.874 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -0.870 3.836 -2.941 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.094 2.520 0.586 1.00 0.00 H new ATOM 0 HH TYR A 59 2.025 3.966 -0.914 1.00 0.00 H new ATOM 914 N CYS A 60 -5.463 -0.758 0.848 1.00 0.00 N ATOM 915 CA CYS A 60 -6.659 -1.612 0.816 1.00 0.00 C ATOM 916 C CYS A 60 -7.952 -0.833 0.505 1.00 0.00 C ATOM 917 O CYS A 60 -8.115 0.325 0.826 1.00 0.00 O ATOM 918 CB CYS A 60 -6.730 -2.283 2.153 1.00 0.00 C ATOM 919 SG CYS A 60 -7.827 -3.710 2.136 1.00 0.00 S ATOM 0 H CYS A 60 -4.908 -0.839 1.700 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.576 -2.337 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.731 -2.598 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.077 -1.568 2.899 1.00 0.00 H new ATOM 924 N ALA A 61 -8.859 -1.534 -0.115 1.00 0.00 N ATOM 925 CA ALA A 61 -10.184 -0.966 -0.524 1.00 0.00 C ATOM 926 C ALA A 61 -11.090 -0.650 0.652 1.00 0.00 C ATOM 927 O ALA A 61 -12.139 -0.059 0.491 1.00 0.00 O ATOM 928 CB ALA A 61 -10.885 -1.965 -1.454 1.00 0.00 C ATOM 0 H ALA A 61 -8.735 -2.515 -0.366 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.989 -0.021 -1.032 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.851 -1.562 -1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.268 -2.135 -2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.034 -2.908 -0.929 1.00 0.00 H new