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 31:sc= 0.585 USER MOD Single : A 16 THR OG1 : rot -169:sc= 0.223 USER MOD Single : A 18 GLN : amide:sc= -2.5 K(o=-2.5,f=-1.6) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.158 USER MOD Single : A 50 SER OG : rot 106:sc= 1.17 USER MOD Single : A 58 THR OG1 : rot -21:sc= 0.848 USER MOD Single : A 59 TYR OH : rot 180:sc= -0.0534 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 11.314 -6.317 2.765 1.00 0.00 N ATOM 84 CA GLU A 6 11.573 -6.655 1.333 1.00 0.00 C ATOM 85 C GLU A 6 11.066 -5.527 0.404 1.00 0.00 C ATOM 86 O GLU A 6 10.693 -4.447 0.840 1.00 0.00 O ATOM 87 CB GLU A 6 10.860 -8.044 1.001 1.00 0.00 C ATOM 88 CG GLU A 6 9.588 -8.283 1.874 1.00 0.00 C ATOM 89 CD GLU A 6 8.782 -6.995 1.927 1.00 0.00 C ATOM 90 OE1 GLU A 6 8.395 -6.584 0.853 1.00 0.00 O ATOM 91 OE2 GLU A 6 8.629 -6.516 3.039 1.00 0.00 O ATOM 0 HA GLU A 6 12.645 -6.752 1.163 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.583 -8.064 -0.053 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.566 -8.859 1.161 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.986 -9.088 1.452 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.873 -8.592 2.880 1.00 0.00 H new ATOM 98 N THR A 7 11.091 -5.834 -0.863 1.00 0.00 N ATOM 99 CA THR A 7 10.647 -4.900 -1.937 1.00 0.00 C ATOM 100 C THR A 7 10.009 -5.798 -2.990 1.00 0.00 C ATOM 101 O THR A 7 10.613 -6.814 -3.289 1.00 0.00 O ATOM 102 CB THR A 7 11.875 -4.170 -2.512 1.00 0.00 C ATOM 103 OG1 THR A 7 12.816 -5.184 -2.867 1.00 0.00 O ATOM 104 CG2 THR A 7 12.609 -3.368 -1.436 1.00 0.00 C ATOM 0 H THR A 7 11.416 -6.735 -1.212 1.00 0.00 H new ATOM 0 HA THR A 7 9.952 -4.138 -1.584 1.00 0.00 H new ATOM 0 HB THR A 7 11.541 -3.524 -3.323 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.337 -5.996 -3.134 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.470 -2.867 -1.879 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.934 -2.624 -1.013 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.947 -4.041 -0.648 1.00 0.00 H new ATOM 112 N LEU A 8 8.868 -5.430 -3.510 1.00 0.00 N ATOM 113 CA LEU A 8 8.202 -6.287 -4.549 1.00 0.00 C ATOM 114 C LEU A 8 7.653 -5.390 -5.647 1.00 0.00 C ATOM 115 O LEU A 8 7.437 -4.218 -5.406 1.00 0.00 O ATOM 116 CB LEU A 8 6.997 -7.048 -3.992 1.00 0.00 C ATOM 117 CG LEU A 8 7.301 -7.790 -2.674 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.738 -6.969 -1.518 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.628 -9.154 -2.658 1.00 0.00 C ATOM 0 H LEU A 8 8.366 -4.577 -3.265 1.00 0.00 H new ATOM 0 HA LEU A 8 8.953 -6.993 -4.904 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.178 -6.348 -3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.655 -7.768 -4.736 1.00 0.00 H new ATOM 0 HG LEU A 8 8.379 -7.921 -2.582 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.943 -7.478 -0.576 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.207 -5.985 -1.508 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.661 -6.856 -1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.855 -9.661 -1.720 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.549 -9.029 -2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.997 -9.752 -3.492 1.00 0.00 H new ATOM 131 N CYS A 9 7.424 -5.925 -6.817 1.00 0.00 N ATOM 132 CA CYS A 9 6.877 -5.041 -7.893 1.00 0.00 C ATOM 133 C CYS A 9 5.968 -5.785 -8.869 1.00 0.00 C ATOM 134 O CYS A 9 5.809 -6.988 -8.809 1.00 0.00 O ATOM 135 CB CYS A 9 8.025 -4.400 -8.676 1.00 0.00 C ATOM 136 SG CYS A 9 7.457 -3.123 -9.825 1.00 0.00 S ATOM 0 H CYS A 9 7.584 -6.900 -7.072 1.00 0.00 H new ATOM 0 HA CYS A 9 6.276 -4.280 -7.395 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.737 -3.963 -7.976 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.557 -5.173 -9.231 1.00 0.00 H new ATOM 141 N GLY A 10 5.368 -5.023 -9.744 1.00 0.00 N ATOM 142 CA GLY A 10 4.448 -5.602 -10.778 1.00 0.00 C ATOM 143 C GLY A 10 3.362 -6.500 -10.174 1.00 0.00 C ATOM 144 O GLY A 10 2.847 -6.201 -9.118 1.00 0.00 O ATOM 0 H GLY A 10 5.475 -4.010 -9.790 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.975 -4.791 -11.332 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.032 -6.179 -11.495 1.00 0.00 H new ATOM 148 N GLY A 11 3.040 -7.577 -10.851 1.00 0.00 N ATOM 149 CA GLY A 11 1.987 -8.518 -10.343 1.00 0.00 C ATOM 150 C GLY A 11 2.323 -8.982 -8.931 1.00 0.00 C ATOM 151 O GLY A 11 1.494 -8.937 -8.045 1.00 0.00 O ATOM 0 H GLY A 11 3.463 -7.847 -11.739 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.016 -8.023 -10.348 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.910 -9.379 -11.007 1.00 0.00 H new ATOM 155 N GLU A 12 3.546 -9.409 -8.772 1.00 0.00 N ATOM 156 CA GLU A 12 4.040 -9.899 -7.447 1.00 0.00 C ATOM 157 C GLU A 12 3.634 -8.891 -6.370 1.00 0.00 C ATOM 158 O GLU A 12 2.990 -9.222 -5.393 1.00 0.00 O ATOM 159 CB GLU A 12 5.561 -10.024 -7.544 1.00 0.00 C ATOM 160 CG GLU A 12 6.209 -10.260 -6.164 1.00 0.00 C ATOM 161 CD GLU A 12 7.697 -9.909 -6.302 1.00 0.00 C ATOM 162 OE1 GLU A 12 7.954 -8.728 -6.501 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.482 -10.833 -6.206 1.00 0.00 O ATOM 0 H GLU A 12 4.240 -9.441 -9.519 1.00 0.00 H new ATOM 0 HA GLU A 12 3.613 -10.867 -7.185 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.816 -10.848 -8.210 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.972 -9.117 -7.988 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.735 -9.639 -5.404 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.085 -11.297 -5.852 1.00 0.00 H new ATOM 170 N LEU A 13 4.035 -7.669 -6.592 1.00 0.00 N ATOM 171 CA LEU A 13 3.695 -6.605 -5.616 1.00 0.00 C ATOM 172 C LEU A 13 2.190 -6.617 -5.281 1.00 0.00 C ATOM 173 O LEU A 13 1.816 -6.370 -4.151 1.00 0.00 O ATOM 174 CB LEU A 13 4.187 -5.241 -6.237 1.00 0.00 C ATOM 175 CG LEU A 13 3.525 -4.013 -5.616 1.00 0.00 C ATOM 176 CD1 LEU A 13 3.924 -4.014 -4.163 1.00 0.00 C ATOM 177 CD2 LEU A 13 4.061 -2.735 -6.300 1.00 0.00 C ATOM 0 H LEU A 13 4.578 -7.367 -7.401 1.00 0.00 H new ATOM 0 HA LEU A 13 4.193 -6.765 -4.660 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.267 -5.163 -6.112 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.989 -5.247 -7.309 1.00 0.00 H new ATOM 0 HG LEU A 13 2.442 -4.036 -5.735 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.478 -3.154 -3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.573 -4.931 -3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.010 -3.957 -4.084 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.588 -1.859 -5.856 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.140 -2.674 -6.162 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.833 -2.770 -7.365 1.00 0.00 H new ATOM 189 N VAL A 14 1.360 -6.915 -6.241 1.00 0.00 N ATOM 190 CA VAL A 14 -0.109 -6.931 -5.945 1.00 0.00 C ATOM 191 C VAL A 14 -0.387 -7.933 -4.798 1.00 0.00 C ATOM 192 O VAL A 14 -1.257 -7.716 -3.968 1.00 0.00 O ATOM 193 CB VAL A 14 -0.881 -7.349 -7.239 1.00 0.00 C ATOM 194 CG1 VAL A 14 -2.394 -7.176 -7.029 1.00 0.00 C ATOM 195 CG2 VAL A 14 -0.455 -6.448 -8.427 1.00 0.00 C ATOM 0 H VAL A 14 1.622 -7.144 -7.200 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.445 -5.942 -5.634 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.647 -8.392 -7.454 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.923 -7.470 -7.936 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.720 -7.803 -6.199 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.613 -6.132 -6.803 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.998 -6.747 -9.323 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.683 -5.408 -8.195 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.616 -6.555 -8.599 1.00 0.00 H new ATOM 205 N ASP A 15 0.368 -9.003 -4.782 1.00 0.00 N ATOM 206 CA ASP A 15 0.169 -10.031 -3.711 1.00 0.00 C ATOM 207 C ASP A 15 0.474 -9.450 -2.330 1.00 0.00 C ATOM 208 O ASP A 15 -0.232 -9.727 -1.375 1.00 0.00 O ATOM 209 CB ASP A 15 1.099 -11.249 -3.918 1.00 0.00 C ATOM 210 CG ASP A 15 0.585 -12.380 -3.007 1.00 0.00 C ATOM 211 OD1 ASP A 15 -0.448 -12.938 -3.351 1.00 0.00 O ATOM 212 OD2 ASP A 15 1.253 -12.620 -2.016 1.00 0.00 O ATOM 0 H ASP A 15 1.106 -9.209 -5.455 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.874 -10.342 -3.772 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.093 -11.564 -4.962 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.129 -10.993 -3.668 1.00 0.00 H new ATOM 217 N THR A 16 1.516 -8.647 -2.264 1.00 0.00 N ATOM 218 CA THR A 16 1.909 -8.026 -0.949 1.00 0.00 C ATOM 219 C THR A 16 0.659 -7.394 -0.292 1.00 0.00 C ATOM 220 O THR A 16 0.461 -7.422 0.908 1.00 0.00 O ATOM 221 CB THR A 16 3.048 -6.948 -1.206 1.00 0.00 C ATOM 222 OG1 THR A 16 3.755 -6.836 0.028 1.00 0.00 O ATOM 223 CG2 THR A 16 2.554 -5.507 -1.395 1.00 0.00 C ATOM 0 H THR A 16 2.108 -8.396 -3.056 1.00 0.00 H new ATOM 0 HA THR A 16 2.303 -8.780 -0.267 1.00 0.00 H new ATOM 0 HB THR A 16 3.582 -7.282 -2.095 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.364 -6.069 -0.012 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.407 -4.849 -1.564 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.885 -5.462 -2.254 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.019 -5.186 -0.501 1.00 0.00 H new ATOM 231 N LEU A 17 -0.185 -6.820 -1.098 1.00 0.00 N ATOM 232 CA LEU A 17 -1.391 -6.217 -0.503 1.00 0.00 C ATOM 233 C LEU A 17 -2.387 -7.332 -0.329 1.00 0.00 C ATOM 234 O LEU A 17 -2.939 -7.444 0.736 1.00 0.00 O ATOM 235 CB LEU A 17 -1.994 -5.236 -1.412 1.00 0.00 C ATOM 236 CG LEU A 17 -0.940 -4.283 -1.926 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.510 -3.483 -3.033 1.00 0.00 C ATOM 238 CD2 LEU A 17 -0.709 -3.287 -0.822 1.00 0.00 C ATOM 0 H LEU A 17 -0.093 -6.746 -2.111 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.129 -5.721 0.432 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.470 -5.749 -2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.775 -4.680 -0.893 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.051 -4.830 -2.238 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.755 -2.793 -3.409 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.827 -4.148 -3.837 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.369 -2.919 -2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.047 -2.567 -1.134 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.640 -2.764 -0.603 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.367 -3.808 0.072 1.00 0.00 H new ATOM 250 N GLN A 18 -2.596 -8.114 -1.361 1.00 0.00 N ATOM 251 CA GLN A 18 -3.577 -9.240 -1.274 1.00 0.00 C ATOM 252 C GLN A 18 -3.513 -9.866 0.115 1.00 0.00 C ATOM 253 O GLN A 18 -4.531 -9.942 0.776 1.00 0.00 O ATOM 254 CB GLN A 18 -3.237 -10.292 -2.363 1.00 0.00 C ATOM 255 CG GLN A 18 -4.434 -11.251 -2.658 1.00 0.00 C ATOM 256 CD GLN A 18 -4.815 -12.126 -1.450 1.00 0.00 C ATOM 257 OE1 GLN A 18 -4.269 -13.183 -1.221 1.00 0.00 O ATOM 258 NE2 GLN A 18 -5.754 -11.748 -0.634 1.00 0.00 N ATOM 0 H GLN A 18 -2.128 -8.020 -2.262 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.589 -8.870 -1.441 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.950 -9.780 -3.282 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.376 -10.878 -2.042 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.299 -10.661 -2.960 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.178 -11.895 -3.500 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.240 -10.865 -0.790 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.005 -12.335 0.162 1.00 0.00 H new ATOM 267 N PHE A 19 -2.334 -10.273 0.513 1.00 0.00 N ATOM 268 CA PHE A 19 -2.250 -10.884 1.863 1.00 0.00 C ATOM 269 C PHE A 19 -2.596 -9.812 2.918 1.00 0.00 C ATOM 270 O PHE A 19 -3.360 -10.137 3.805 1.00 0.00 O ATOM 271 CB PHE A 19 -0.807 -11.484 2.082 1.00 0.00 C ATOM 272 CG PHE A 19 0.215 -10.503 2.677 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.214 -10.222 4.033 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.146 -9.893 1.872 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.132 -9.343 4.568 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.063 -9.016 2.406 1.00 0.00 C ATOM 277 CZ PHE A 19 2.058 -8.743 3.744 1.00 0.00 C ATOM 0 H PHE A 19 -1.464 -10.211 -0.015 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.964 -11.702 1.961 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.885 -12.349 2.740 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.429 -11.844 1.125 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.512 -10.695 4.677 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.159 -10.103 0.813 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.125 -9.127 5.626 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.790 -8.542 1.764 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.781 -8.055 4.157 1.00 0.00 H new ATOM 287 N VAL A 20 -2.078 -8.600 2.868 1.00 0.00 N ATOM 288 CA VAL A 20 -2.479 -7.633 3.922 1.00 0.00 C ATOM 289 C VAL A 20 -3.854 -6.931 3.727 1.00 0.00 C ATOM 290 O VAL A 20 -4.724 -7.026 4.575 1.00 0.00 O ATOM 291 CB VAL A 20 -1.267 -6.664 3.992 1.00 0.00 C ATOM 292 CG1 VAL A 20 -1.583 -5.218 3.635 1.00 0.00 C ATOM 293 CG2 VAL A 20 -0.727 -6.701 5.382 1.00 0.00 C ATOM 0 H VAL A 20 -1.421 -8.258 2.167 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.678 -8.140 4.866 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.551 -7.008 3.246 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.676 -4.618 3.712 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.964 -5.170 2.615 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.335 -4.830 4.322 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.127 -6.028 5.459 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.501 -6.386 6.082 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.411 -7.716 5.623 1.00 0.00 H new ATOM 303 N CYS A 21 -4.022 -6.242 2.626 1.00 0.00 N ATOM 304 CA CYS A 21 -5.293 -5.526 2.336 1.00 0.00 C ATOM 305 C CYS A 21 -6.609 -6.240 2.671 1.00 0.00 C ATOM 306 O CYS A 21 -7.384 -5.769 3.484 1.00 0.00 O ATOM 307 CB CYS A 21 -5.273 -5.161 0.878 1.00 0.00 C ATOM 308 SG CYS A 21 -6.883 -4.830 0.121 1.00 0.00 S ATOM 0 H CYS A 21 -3.311 -6.146 1.901 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.305 -4.671 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.647 -4.278 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.795 -5.971 0.328 1.00 0.00 H new ATOM 313 N GLY A 22 -6.841 -7.357 2.028 1.00 0.00 N ATOM 314 CA GLY A 22 -8.104 -8.113 2.303 1.00 0.00 C ATOM 315 C GLY A 22 -9.093 -8.295 1.135 1.00 0.00 C ATOM 316 O GLY A 22 -8.727 -8.620 0.022 1.00 0.00 O ATOM 0 H GLY A 22 -6.221 -7.775 1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.831 -9.102 2.670 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.629 -7.607 3.113 1.00 0.00 H new ATOM 320 N ASP A 23 -10.342 -8.068 1.465 1.00 0.00 N ATOM 321 CA ASP A 23 -11.526 -8.184 0.540 1.00 0.00 C ATOM 322 C ASP A 23 -12.064 -6.923 -0.190 1.00 0.00 C ATOM 323 O ASP A 23 -13.214 -6.556 -0.014 1.00 0.00 O ATOM 324 CB ASP A 23 -12.677 -8.842 1.390 1.00 0.00 C ATOM 325 CG ASP A 23 -13.073 -7.967 2.585 1.00 0.00 C ATOM 326 OD1 ASP A 23 -12.171 -7.631 3.341 1.00 0.00 O ATOM 327 OD2 ASP A 23 -14.242 -7.646 2.719 1.00 0.00 O ATOM 0 H ASP A 23 -10.608 -7.786 2.408 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.165 -8.768 -0.307 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -13.548 -9.007 0.756 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.352 -9.819 1.747 1.00 0.00 H new ATOM 332 N ARG A 24 -11.278 -6.258 -1.003 1.00 0.00 N ATOM 333 CA ARG A 24 -11.832 -5.052 -1.684 1.00 0.00 C ATOM 334 C ARG A 24 -10.928 -4.641 -2.816 1.00 0.00 C ATOM 335 O ARG A 24 -11.370 -4.151 -3.836 1.00 0.00 O ATOM 336 CB ARG A 24 -11.949 -3.900 -0.682 1.00 0.00 C ATOM 337 CG ARG A 24 -10.649 -3.784 0.203 1.00 0.00 C ATOM 338 CD ARG A 24 -10.945 -4.334 1.595 1.00 0.00 C ATOM 339 NE ARG A 24 -12.122 -3.536 2.029 1.00 0.00 N ATOM 340 CZ ARG A 24 -13.163 -4.063 2.609 1.00 0.00 C ATOM 341 NH1 ARG A 24 -13.091 -5.271 3.067 1.00 0.00 N ATOM 342 NH2 ARG A 24 -14.229 -3.326 2.682 1.00 0.00 N ATOM 0 H ARG A 24 -10.308 -6.490 -1.218 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.819 -5.291 -2.080 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.114 -2.964 -1.216 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.816 -4.058 -0.041 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.831 -4.340 -0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.330 -2.744 0.269 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.169 -5.400 1.568 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.098 -4.203 2.269 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.114 -2.529 1.865 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.225 -5.802 2.972 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.900 -5.693 3.523 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.224 -2.382 2.295 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.072 -3.691 3.126 1.00 0.00 H new ATOM 356 N GLY A 25 -9.668 -4.853 -2.577 1.00 0.00 N ATOM 357 CA GLY A 25 -8.657 -4.501 -3.587 1.00 0.00 C ATOM 358 C GLY A 25 -7.756 -3.447 -2.945 1.00 0.00 C ATOM 359 O GLY A 25 -7.834 -3.261 -1.749 1.00 0.00 O ATOM 0 H GLY A 25 -9.299 -5.258 -1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.080 -5.378 -3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.128 -4.112 -4.489 1.00 0.00 H new ATOM 363 N PHE A 26 -6.939 -2.779 -3.711 1.00 0.00 N ATOM 364 CA PHE A 26 -6.005 -1.734 -3.159 1.00 0.00 C ATOM 365 C PHE A 26 -5.693 -0.760 -4.269 1.00 0.00 C ATOM 366 O PHE A 26 -6.012 -1.008 -5.417 1.00 0.00 O ATOM 367 CB PHE A 26 -4.687 -2.372 -2.699 1.00 0.00 C ATOM 368 CG PHE A 26 -4.654 -3.782 -3.265 1.00 0.00 C ATOM 369 CD1 PHE A 26 -4.477 -4.012 -4.605 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.839 -4.828 -2.416 1.00 0.00 C ATOM 371 CE1 PHE A 26 -4.492 -5.295 -5.076 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.855 -6.114 -2.870 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.681 -6.361 -4.214 1.00 0.00 C ATOM 0 H PHE A 26 -6.872 -2.911 -4.720 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.477 -1.242 -2.309 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.834 -1.794 -3.054 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.627 -2.392 -1.611 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.327 -3.185 -5.284 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.976 -4.637 -1.362 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.355 -5.479 -6.131 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -5.003 -6.932 -2.181 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.692 -7.373 -4.590 1.00 0.00 H new ATOM 383 N TYR A 27 -5.079 0.319 -3.886 1.00 0.00 N ATOM 384 CA TYR A 27 -4.692 1.366 -4.866 1.00 0.00 C ATOM 385 C TYR A 27 -3.771 2.375 -4.187 1.00 0.00 C ATOM 386 O TYR A 27 -3.673 2.317 -2.983 1.00 0.00 O ATOM 387 CB TYR A 27 -5.976 2.070 -5.432 1.00 0.00 C ATOM 388 CG TYR A 27 -7.151 2.206 -4.437 1.00 0.00 C ATOM 389 CD1 TYR A 27 -6.984 2.484 -3.091 1.00 0.00 C ATOM 390 CD2 TYR A 27 -8.437 2.038 -4.919 1.00 0.00 C ATOM 391 CE1 TYR A 27 -8.082 2.590 -2.257 1.00 0.00 C ATOM 392 CE2 TYR A 27 -9.530 2.143 -4.081 1.00 0.00 C ATOM 393 CZ TYR A 27 -9.359 2.420 -2.744 1.00 0.00 C ATOM 394 OH TYR A 27 -10.433 2.527 -1.881 1.00 0.00 O ATOM 0 H TYR A 27 -4.825 0.524 -2.920 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.159 0.912 -5.701 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.700 3.065 -5.780 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.322 1.512 -6.302 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.990 2.619 -2.690 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.588 1.822 -5.966 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.936 2.809 -1.210 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.525 2.007 -4.478 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.266 2.382 -2.376 1.00 0.00 H new ATOM 635 N ILE A 42 0.719 0.846 -4.973 1.00 0.00 N ATOM 636 CA ILE A 42 2.012 1.129 -4.250 1.00 0.00 C ATOM 637 C ILE A 42 3.034 1.645 -5.237 1.00 0.00 C ATOM 638 O ILE A 42 3.462 2.777 -5.265 1.00 0.00 O ATOM 639 CB ILE A 42 2.588 -0.200 -3.561 1.00 0.00 C ATOM 640 CG1 ILE A 42 1.550 -1.345 -3.582 1.00 0.00 C ATOM 641 CG2 ILE A 42 2.922 0.160 -2.114 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.400 -0.829 -2.782 1.00 0.00 C ATOM 0 HA ILE A 42 1.816 1.872 -3.477 1.00 0.00 H new ATOM 0 HB ILE A 42 3.465 -0.549 -4.105 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.247 -1.586 -4.601 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.958 -2.257 -3.146 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.319 -0.717 -1.603 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.666 0.956 -2.100 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.019 0.498 -1.606 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.386 -1.583 -2.746 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.733 -0.604 -1.769 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.012 0.078 -3.246 1.00 0.00 H new ATOM 654 N VAL A 43 3.339 0.664 -6.018 1.00 0.00 N ATOM 655 CA VAL A 43 4.333 0.762 -7.133 1.00 0.00 C ATOM 656 C VAL A 43 5.478 1.737 -6.827 1.00 0.00 C ATOM 657 O VAL A 43 6.487 1.279 -6.335 1.00 0.00 O ATOM 658 CB VAL A 43 3.593 1.171 -8.445 1.00 0.00 C ATOM 659 CG1 VAL A 43 2.898 -0.100 -8.946 1.00 0.00 C ATOM 660 CG2 VAL A 43 2.491 2.240 -8.243 1.00 0.00 C ATOM 0 H VAL A 43 2.919 -0.262 -5.931 1.00 0.00 H new ATOM 0 HA VAL A 43 4.795 -0.218 -7.255 1.00 0.00 H new ATOM 0 HB VAL A 43 4.327 1.597 -9.129 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.359 0.119 -9.867 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.644 -0.871 -9.137 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.196 -0.453 -8.190 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.026 2.469 -9.202 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.736 1.859 -7.555 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.934 3.146 -7.830 1.00 0.00 H new ATOM 670 N GLU A 44 5.382 3.019 -7.067 1.00 0.00 N ATOM 671 CA GLU A 44 6.563 3.877 -6.726 1.00 0.00 C ATOM 672 C GLU A 44 6.991 3.583 -5.280 1.00 0.00 C ATOM 673 O GLU A 44 8.132 3.723 -4.897 1.00 0.00 O ATOM 674 CB GLU A 44 6.152 5.328 -6.927 1.00 0.00 C ATOM 675 CG GLU A 44 6.162 5.531 -8.454 1.00 0.00 C ATOM 676 CD GLU A 44 5.521 6.867 -8.868 1.00 0.00 C ATOM 677 OE1 GLU A 44 4.416 7.099 -8.407 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.156 7.589 -9.621 1.00 0.00 O ATOM 0 H GLU A 44 4.575 3.497 -7.467 1.00 0.00 H new ATOM 0 HA GLU A 44 7.420 3.668 -7.366 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.164 5.521 -6.509 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.846 6.008 -6.433 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.189 5.495 -8.817 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.627 4.710 -8.931 1.00 0.00 H new ATOM 685 N GLU A 45 6.043 3.160 -4.507 1.00 0.00 N ATOM 686 CA GLU A 45 6.300 2.824 -3.091 1.00 0.00 C ATOM 687 C GLU A 45 6.886 1.419 -2.915 1.00 0.00 C ATOM 688 O GLU A 45 8.037 1.332 -2.554 1.00 0.00 O ATOM 689 CB GLU A 45 4.983 2.984 -2.375 1.00 0.00 C ATOM 690 CG GLU A 45 4.738 4.490 -2.275 1.00 0.00 C ATOM 691 CD GLU A 45 3.372 4.814 -1.696 1.00 0.00 C ATOM 692 OE1 GLU A 45 2.849 3.968 -0.993 1.00 0.00 O ATOM 693 OE2 GLU A 45 2.894 5.898 -1.975 1.00 0.00 O ATOM 0 H GLU A 45 5.076 3.030 -4.805 1.00 0.00 H new ATOM 0 HA GLU A 45 7.057 3.488 -2.672 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.179 2.493 -2.923 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.019 2.528 -1.386 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.511 4.941 -1.652 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.826 4.937 -3.265 1.00 0.00 H new ATOM 700 N CYS A 46 6.186 0.342 -3.168 1.00 0.00 N ATOM 701 CA CYS A 46 6.871 -0.986 -2.946 1.00 0.00 C ATOM 702 C CYS A 46 7.725 -1.381 -4.154 1.00 0.00 C ATOM 703 O CYS A 46 8.670 -2.130 -4.000 1.00 0.00 O ATOM 704 CB CYS A 46 5.821 -2.042 -2.682 1.00 0.00 C ATOM 705 SG CYS A 46 6.375 -3.722 -2.299 1.00 0.00 S ATOM 0 H CYS A 46 5.222 0.310 -3.501 1.00 0.00 H new ATOM 0 HA CYS A 46 7.537 -0.899 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.204 -1.698 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.175 -2.096 -3.559 1.00 0.00 H new ATOM 710 N CYS A 47 7.379 -0.878 -5.320 1.00 0.00 N ATOM 711 CA CYS A 47 8.190 -1.224 -6.529 1.00 0.00 C ATOM 712 C CYS A 47 9.452 -0.323 -6.448 1.00 0.00 C ATOM 713 O CYS A 47 10.544 -0.835 -6.585 1.00 0.00 O ATOM 714 CB CYS A 47 7.521 -0.897 -7.913 1.00 0.00 C ATOM 715 SG CYS A 47 6.281 -2.009 -8.617 1.00 0.00 S ATOM 0 H CYS A 47 6.587 -0.256 -5.482 1.00 0.00 H new ATOM 0 HA CYS A 47 8.354 -2.301 -6.507 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.058 0.086 -7.823 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.324 -0.805 -8.645 1.00 0.00 H new ATOM 720 N PHE A 48 9.317 0.980 -6.244 1.00 0.00 N ATOM 721 CA PHE A 48 10.512 1.846 -6.162 1.00 0.00 C ATOM 722 C PHE A 48 11.008 2.115 -4.703 1.00 0.00 C ATOM 723 O PHE A 48 12.206 2.080 -4.497 1.00 0.00 O ATOM 724 CB PHE A 48 10.093 3.083 -6.897 1.00 0.00 C ATOM 725 CG PHE A 48 10.105 2.966 -8.426 1.00 0.00 C ATOM 726 CD1 PHE A 48 9.053 2.355 -9.086 1.00 0.00 C ATOM 727 CD2 PHE A 48 11.145 3.480 -9.168 1.00 0.00 C ATOM 728 CE1 PHE A 48 9.038 2.260 -10.458 1.00 0.00 C ATOM 729 CE2 PHE A 48 11.133 3.386 -10.543 1.00 0.00 C ATOM 730 CZ PHE A 48 10.081 2.776 -11.195 1.00 0.00 C ATOM 0 H PHE A 48 8.425 1.462 -6.133 1.00 0.00 H new ATOM 0 HA PHE A 48 11.391 1.377 -6.603 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.087 3.354 -6.577 1.00 0.00 H new ATOM 0 HB3 PHE A 48 10.752 3.901 -6.605 1.00 0.00 H new ATOM 0 HD1 PHE A 48 8.232 1.947 -8.515 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.975 3.959 -8.670 1.00 0.00 H new ATOM 0 HE1 PHE A 48 8.209 1.781 -10.957 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.954 3.793 -11.115 1.00 0.00 H new ATOM 0 HZ PHE A 48 10.075 2.704 -12.273 1.00 0.00 H new ATOM 740 N ARG A 49 10.161 2.390 -3.733 1.00 0.00 N ATOM 741 CA ARG A 49 10.673 2.632 -2.328 1.00 0.00 C ATOM 742 C ARG A 49 10.738 1.231 -1.656 1.00 0.00 C ATOM 743 O ARG A 49 11.034 0.243 -2.298 1.00 0.00 O ATOM 744 CB ARG A 49 9.692 3.549 -1.506 1.00 0.00 C ATOM 745 CG ARG A 49 9.373 4.909 -2.170 1.00 0.00 C ATOM 746 CD ARG A 49 10.496 5.947 -1.959 1.00 0.00 C ATOM 747 NE ARG A 49 9.904 7.286 -2.288 1.00 0.00 N ATOM 748 CZ ARG A 49 10.657 8.340 -2.363 1.00 0.00 C ATOM 749 NH1 ARG A 49 10.918 8.998 -1.271 1.00 0.00 N ATOM 750 NH2 ARG A 49 11.095 8.648 -3.544 1.00 0.00 N ATOM 0 H ARG A 49 9.149 2.458 -3.845 1.00 0.00 H new ATOM 0 HA ARG A 49 11.640 3.135 -2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 49 8.758 3.009 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 49 10.125 3.732 -0.523 1.00 0.00 H new ATOM 0 HG2 ARG A 49 9.216 4.760 -3.238 1.00 0.00 H new ATOM 0 HG3 ARG A 49 8.441 5.299 -1.762 1.00 0.00 H new ATOM 0 HD2 ARG A 49 10.857 5.924 -0.931 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.350 5.731 -2.602 1.00 0.00 H new ATOM 0 HE ARG A 49 8.901 7.368 -2.454 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.533 8.682 -0.381 1.00 0.00 H new ATOM 0 HH12 ARG A 49 11.508 9.830 -1.305 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.843 8.073 -4.348 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.692 9.466 -3.669 1.00 0.00 H new ATOM 764 N SER A 50 10.473 1.177 -0.378 1.00 0.00 N ATOM 765 CA SER A 50 10.493 -0.101 0.393 1.00 0.00 C ATOM 766 C SER A 50 9.050 -0.574 0.646 1.00 0.00 C ATOM 767 O SER A 50 8.117 0.201 0.545 1.00 0.00 O ATOM 768 CB SER A 50 11.251 0.177 1.706 1.00 0.00 C ATOM 769 OG SER A 50 10.811 1.468 2.120 1.00 0.00 O ATOM 0 H SER A 50 10.235 1.995 0.182 1.00 0.00 H new ATOM 0 HA SER A 50 10.995 -0.899 -0.154 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.025 -0.577 2.460 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.330 0.159 1.550 1.00 0.00 H new ATOM 0 HG SER A 50 10.200 1.377 2.881 1.00 0.00 H new ATOM 775 N CYS A 51 8.881 -1.829 0.973 1.00 0.00 N ATOM 776 CA CYS A 51 7.501 -2.337 1.226 1.00 0.00 C ATOM 777 C CYS A 51 7.192 -2.432 2.736 1.00 0.00 C ATOM 778 O CYS A 51 6.744 -3.452 3.228 1.00 0.00 O ATOM 779 CB CYS A 51 7.380 -3.707 0.541 1.00 0.00 C ATOM 780 SG CYS A 51 5.852 -4.025 -0.372 1.00 0.00 S ATOM 0 H CYS A 51 9.628 -2.516 1.075 1.00 0.00 H new ATOM 0 HA CYS A 51 6.769 -1.642 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.218 -3.818 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.489 -4.479 1.303 1.00 0.00 H new ATOM 785 N ASP A 52 7.447 -1.353 3.441 1.00 0.00 N ATOM 786 CA ASP A 52 7.175 -1.340 4.914 1.00 0.00 C ATOM 787 C ASP A 52 5.710 -1.749 5.092 1.00 0.00 C ATOM 788 O ASP A 52 4.819 -0.953 4.882 1.00 0.00 O ATOM 789 CB ASP A 52 7.357 0.069 5.496 1.00 0.00 C ATOM 790 CG ASP A 52 8.773 0.598 5.297 1.00 0.00 C ATOM 791 OD1 ASP A 52 9.227 0.542 4.167 1.00 0.00 O ATOM 792 OD2 ASP A 52 9.331 1.035 6.286 1.00 0.00 O ATOM 0 H ASP A 52 7.829 -0.487 3.062 1.00 0.00 H new ATOM 0 HA ASP A 52 7.863 -2.013 5.426 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.648 0.749 5.024 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.124 0.053 6.561 1.00 0.00 H new ATOM 797 N LEU A 53 5.528 -2.980 5.468 1.00 0.00 N ATOM 798 CA LEU A 53 4.180 -3.606 5.703 1.00 0.00 C ATOM 799 C LEU A 53 3.055 -2.560 5.880 1.00 0.00 C ATOM 800 O LEU A 53 2.140 -2.459 5.087 1.00 0.00 O ATOM 801 CB LEU A 53 4.306 -4.498 6.952 1.00 0.00 C ATOM 802 CG LEU A 53 3.206 -5.605 7.055 1.00 0.00 C ATOM 803 CD1 LEU A 53 1.781 -5.126 6.806 1.00 0.00 C ATOM 804 CD2 LEU A 53 3.441 -6.737 6.031 1.00 0.00 C ATOM 0 H LEU A 53 6.302 -3.623 5.634 1.00 0.00 H new ATOM 0 HA LEU A 53 3.895 -4.190 4.828 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.287 -4.974 6.949 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.259 -3.869 7.841 1.00 0.00 H new ATOM 0 HG LEU A 53 3.298 -5.940 8.088 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.093 -5.966 6.900 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.521 -4.361 7.538 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.708 -4.708 5.802 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.657 -7.488 6.132 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.421 -6.325 5.022 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.411 -7.198 6.215 1.00 0.00 H new ATOM 816 N ALA A 54 3.173 -1.810 6.940 1.00 0.00 N ATOM 817 CA ALA A 54 2.184 -0.729 7.294 1.00 0.00 C ATOM 818 C ALA A 54 1.574 0.006 6.077 1.00 0.00 C ATOM 819 O ALA A 54 0.392 0.296 6.054 1.00 0.00 O ATOM 820 CB ALA A 54 2.896 0.287 8.207 1.00 0.00 C ATOM 0 H ALA A 54 3.941 -1.899 7.606 1.00 0.00 H new ATOM 0 HA ALA A 54 1.344 -1.213 7.792 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.201 1.082 8.479 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.243 -0.216 9.110 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.749 0.715 7.680 1.00 0.00 H new ATOM 826 N LEU A 55 2.401 0.294 5.101 1.00 0.00 N ATOM 827 CA LEU A 55 1.993 0.988 3.861 1.00 0.00 C ATOM 828 C LEU A 55 0.923 0.101 3.218 1.00 0.00 C ATOM 829 O LEU A 55 -0.209 0.491 3.012 1.00 0.00 O ATOM 830 CB LEU A 55 3.271 1.105 3.037 1.00 0.00 C ATOM 831 CG LEU A 55 3.923 2.498 3.101 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.361 2.388 2.509 1.00 0.00 C ATOM 833 CD2 LEU A 55 3.122 3.481 2.239 1.00 0.00 C ATOM 0 H LEU A 55 3.393 0.058 5.127 1.00 0.00 H new ATOM 0 HA LEU A 55 1.568 1.984 3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.988 0.362 3.387 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.046 0.866 1.998 1.00 0.00 H new ATOM 0 HG LEU A 55 3.948 2.849 4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.844 3.364 2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.942 1.675 3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.304 2.048 1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.585 4.467 2.286 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.111 3.134 1.206 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.100 3.542 2.612 1.00 0.00 H new ATOM 845 N LEU A 56 1.347 -1.093 2.924 1.00 0.00 N ATOM 846 CA LEU A 56 0.457 -2.100 2.297 1.00 0.00 C ATOM 847 C LEU A 56 -0.823 -2.171 3.107 1.00 0.00 C ATOM 848 O LEU A 56 -1.876 -2.235 2.498 1.00 0.00 O ATOM 849 CB LEU A 56 1.179 -3.435 2.290 1.00 0.00 C ATOM 850 CG LEU A 56 2.542 -3.360 1.487 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.552 -2.295 0.368 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.799 -3.212 2.364 1.00 0.00 C ATOM 0 H LEU A 56 2.298 -1.419 3.097 1.00 0.00 H new ATOM 0 HA LEU A 56 0.207 -1.833 1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.378 -3.747 3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.536 -4.194 1.845 1.00 0.00 H new ATOM 0 HG LEU A 56 2.592 -4.343 1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.519 -2.305 -0.135 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.765 -2.517 -0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.379 -1.310 0.802 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.683 -3.169 1.728 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.728 -2.295 2.950 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.877 -4.067 3.036 1.00 0.00 H new ATOM 864 N GLU A 57 -0.713 -2.155 4.414 1.00 0.00 N ATOM 865 CA GLU A 57 -1.967 -2.222 5.218 1.00 0.00 C ATOM 866 C GLU A 57 -2.938 -1.122 4.772 1.00 0.00 C ATOM 867 O GLU A 57 -4.065 -1.363 4.385 1.00 0.00 O ATOM 868 CB GLU A 57 -1.623 -2.040 6.693 1.00 0.00 C ATOM 869 CG GLU A 57 -0.702 -3.209 7.091 1.00 0.00 C ATOM 870 CD GLU A 57 -1.508 -4.413 7.615 1.00 0.00 C ATOM 871 OE1 GLU A 57 -2.610 -4.611 7.120 1.00 0.00 O ATOM 872 OE2 GLU A 57 -0.961 -5.071 8.488 1.00 0.00 O ATOM 0 H GLU A 57 0.159 -2.100 4.941 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.443 -3.191 5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.125 -1.084 6.857 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.527 -2.037 7.302 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.108 -3.515 6.229 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.003 -2.877 7.858 1.00 0.00 H new ATOM 879 N THR A 58 -2.449 0.085 4.831 1.00 0.00 N ATOM 880 CA THR A 58 -3.287 1.254 4.431 1.00 0.00 C ATOM 881 C THR A 58 -3.481 1.340 2.907 1.00 0.00 C ATOM 882 O THR A 58 -4.072 2.294 2.434 1.00 0.00 O ATOM 883 CB THR A 58 -2.587 2.533 5.040 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.265 3.711 4.611 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.158 2.714 4.526 1.00 0.00 C ATOM 0 H THR A 58 -1.504 0.315 5.139 1.00 0.00 H new ATOM 0 HA THR A 58 -4.301 1.159 4.820 1.00 0.00 H new ATOM 0 HB THR A 58 -2.604 2.390 6.120 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.780 3.515 3.801 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.721 3.606 4.974 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.561 1.843 4.796 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.172 2.822 3.441 1.00 0.00 H new ATOM 893 N TYR A 59 -2.994 0.369 2.171 1.00 0.00 N ATOM 894 CA TYR A 59 -3.175 0.430 0.681 1.00 0.00 C ATOM 895 C TYR A 59 -4.455 -0.182 0.159 1.00 0.00 C ATOM 896 O TYR A 59 -4.863 0.066 -0.969 1.00 0.00 O ATOM 897 CB TYR A 59 -1.978 -0.240 0.059 1.00 0.00 C ATOM 898 CG TYR A 59 -1.261 0.911 -0.593 1.00 0.00 C ATOM 899 CD1 TYR A 59 -0.416 1.739 0.103 1.00 0.00 C ATOM 900 CD2 TYR A 59 -1.492 1.128 -1.913 1.00 0.00 C ATOM 901 CE1 TYR A 59 0.194 2.781 -0.534 1.00 0.00 C ATOM 902 CE2 TYR A 59 -0.884 2.163 -2.540 1.00 0.00 C ATOM 903 CZ TYR A 59 -0.039 2.994 -1.862 1.00 0.00 C ATOM 904 OH TYR A 59 0.557 4.027 -2.533 1.00 0.00 O ATOM 0 H TYR A 59 -2.491 -0.445 2.524 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.256 1.481 0.405 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -1.356 -0.734 0.806 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.270 -0.999 -0.666 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.234 1.566 1.153 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.158 0.478 -2.461 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.859 3.435 0.011 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -1.070 2.333 -3.590 1.00 0.00 H new ATOM 0 HH TYR A 59 0.270 4.017 -3.470 1.00 0.00 H new ATOM 914 N CYS A 60 -5.018 -0.977 1.016 1.00 0.00 N ATOM 915 CA CYS A 60 -6.282 -1.654 0.672 1.00 0.00 C ATOM 916 C CYS A 60 -7.346 -0.626 0.294 1.00 0.00 C ATOM 917 O CYS A 60 -7.228 0.561 0.530 1.00 0.00 O ATOM 918 CB CYS A 60 -6.745 -2.433 1.867 1.00 0.00 C ATOM 919 SG CYS A 60 -7.895 -3.773 1.512 1.00 0.00 S ATOM 0 H CYS A 60 -4.652 -1.186 1.945 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.121 -2.319 -0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.872 -2.849 2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.219 -1.745 2.567 1.00 0.00 H new ATOM 924 N ALA A 61 -8.388 -1.134 -0.293 1.00 0.00 N ATOM 925 CA ALA A 61 -9.507 -0.244 -0.710 1.00 0.00 C ATOM 926 C ALA A 61 -10.510 -0.105 0.442 1.00 0.00 C ATOM 927 O ALA A 61 -11.580 0.435 0.254 1.00 0.00 O ATOM 928 CB ALA A 61 -10.161 -0.855 -1.964 1.00 0.00 C ATOM 0 H ALA A 61 -8.516 -2.124 -0.503 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.145 0.756 -0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -10.985 -0.221 -2.290 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.421 -0.928 -2.761 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.540 -1.850 -1.729 1.00 0.00 H new