USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 288 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 Set 1.1: A 30 CYS SG : rot 116:sc= 0.586 USER MOD Set 1.2: A 32 HIS : no HE2:sc= -1.06 X(o=0.83,f=0.61) USER MOD Set 1.3: A 56 CYS SG : rot 162:sc= 1.15 USER MOD Set 1.4: A 59 CYS SG : rot -23:sc= 0.15 USER MOD Set 2.1: A 15 CYS SG : rot 90:sc= 1.2 USER MOD Set 2.2: A 18 CYS SG : rot -62:sc= -0.317 USER MOD Set 2.3: A 35 CYS SG : rot 82:sc= 0.564 USER MOD Set 2.4: A 38 CYS SG : rot 173:sc= 0.0674 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 46:sc= 0.0198 USER MOD Single : A 40 THR OG1 : rot 83:sc= 1.28 USER MOD Single : A 54 SER OG : rot -116:sc= 1.25 USER MOD Single : A 55 SER OG : rot 180:sc= 0.00527 USER MOD Single : A 62 SER OG : rot 30:sc= 1.08 USER MOD Single : A 63 TYR OH : rot 15:sc= -0.62 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N GLU A 12 15.264 -1.112 1.879 1.00 0.00 N ATOM 129 CA GLU A 12 13.996 -1.742 2.228 1.00 0.00 C ATOM 130 C GLU A 12 13.140 -1.967 0.985 1.00 0.00 C ATOM 131 O GLU A 12 12.019 -1.466 0.890 1.00 0.00 O ATOM 132 CB GLU A 12 13.234 -0.879 3.236 1.00 0.00 C ATOM 133 CG GLU A 12 13.945 -0.731 4.571 1.00 0.00 C ATOM 134 CD GLU A 12 14.425 -2.057 5.127 1.00 0.00 C ATOM 135 OE1 GLU A 12 13.594 -2.978 5.267 1.00 0.00 O ATOM 136 OE2 GLU A 12 15.634 -2.174 5.420 1.00 0.00 O ATOM 0 HA GLU A 12 14.212 -2.710 2.679 1.00 0.00 H new ATOM 0 HB2 GLU A 12 13.075 0.110 2.807 1.00 0.00 H new ATOM 0 HB3 GLU A 12 12.250 -1.316 3.405 1.00 0.00 H new ATOM 0 HG2 GLU A 12 14.797 -0.061 4.452 1.00 0.00 H new ATOM 0 HG3 GLU A 12 13.270 -0.264 5.288 1.00 0.00 H new ATOM 143 N VAL A 13 13.677 -2.723 0.033 1.00 0.00 N ATOM 144 CA VAL A 13 12.963 -3.016 -1.204 1.00 0.00 C ATOM 145 C VAL A 13 12.527 -4.476 -1.255 1.00 0.00 C ATOM 146 O VAL A 13 12.779 -5.177 -2.236 1.00 0.00 O ATOM 147 CB VAL A 13 13.831 -2.707 -2.439 1.00 0.00 C ATOM 148 CG1 VAL A 13 14.035 -1.207 -2.587 1.00 0.00 C ATOM 149 CG2 VAL A 13 15.167 -3.429 -2.345 1.00 0.00 C ATOM 0 H VAL A 13 14.604 -3.144 0.095 1.00 0.00 H new ATOM 0 HA VAL A 13 12.081 -2.376 -1.219 1.00 0.00 H new ATOM 0 HB VAL A 13 13.311 -3.067 -3.327 1.00 0.00 H new ATOM 0 HG11 VAL A 13 14.650 -1.008 -3.464 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.068 -0.718 -2.704 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.533 -0.818 -1.699 1.00 0.00 H new ATOM 0 HG21 VAL A 13 15.767 -3.200 -3.225 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.696 -3.101 -1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.997 -4.504 -2.292 1.00 0.00 H new ATOM 159 N THR A 14 11.871 -4.930 -0.192 1.00 0.00 N ATOM 160 CA THR A 14 11.400 -6.307 -0.114 1.00 0.00 C ATOM 161 C THR A 14 9.981 -6.372 0.438 1.00 0.00 C ATOM 162 O THR A 14 9.725 -5.960 1.570 1.00 0.00 O ATOM 163 CB THR A 14 12.323 -7.167 0.770 1.00 0.00 C ATOM 164 OG1 THR A 14 13.055 -6.331 1.673 1.00 0.00 O ATOM 165 CG2 THR A 14 13.292 -7.972 -0.083 1.00 0.00 C ATOM 0 H THR A 14 11.654 -4.363 0.628 1.00 0.00 H new ATOM 0 HA THR A 14 11.410 -6.703 -1.130 1.00 0.00 H new ATOM 0 HB THR A 14 11.703 -7.859 1.339 1.00 0.00 H new ATOM 0 HG1 THR A 14 13.638 -6.886 2.232 1.00 0.00 H new ATOM 0 HG21 THR A 14 13.934 -8.572 0.563 1.00 0.00 H new ATOM 0 HG22 THR A 14 12.732 -8.629 -0.749 1.00 0.00 H new ATOM 0 HG23 THR A 14 13.906 -7.293 -0.675 1.00 0.00 H new ATOM 173 N CYS A 15 9.061 -6.893 -0.367 1.00 0.00 N ATOM 174 CA CYS A 15 7.667 -7.014 0.041 1.00 0.00 C ATOM 175 C CYS A 15 7.555 -7.695 1.402 1.00 0.00 C ATOM 176 O CYS A 15 7.791 -8.895 1.545 1.00 0.00 O ATOM 177 CB CYS A 15 6.874 -7.803 -1.003 1.00 0.00 C ATOM 178 SG CYS A 15 5.067 -7.709 -0.792 1.00 0.00 S ATOM 0 H CYS A 15 9.256 -7.238 -1.307 1.00 0.00 H new ATOM 0 HA CYS A 15 7.250 -6.010 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.133 -7.434 -1.995 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.180 -8.848 -0.962 1.00 0.00 H new ATOM 0 HG CYS A 15 4.604 -6.696 -1.463 1.00 0.00 H new ATOM 183 N PRO A 16 7.186 -6.913 2.427 1.00 0.00 N ATOM 184 CA PRO A 16 7.033 -7.418 3.794 1.00 0.00 C ATOM 185 C PRO A 16 5.829 -8.343 3.939 1.00 0.00 C ATOM 186 O PRO A 16 5.645 -8.979 4.978 1.00 0.00 O ATOM 187 CB PRO A 16 6.833 -6.147 4.623 1.00 0.00 C ATOM 188 CG PRO A 16 6.272 -5.154 3.664 1.00 0.00 C ATOM 189 CD PRO A 16 6.888 -5.474 2.330 1.00 0.00 C ATOM 0 HA PRO A 16 7.890 -8.015 4.105 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.152 -6.321 5.456 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.775 -5.799 5.048 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.185 -5.225 3.619 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.512 -4.136 3.971 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.203 -5.260 1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.790 -4.888 2.153 1.00 0.00 H new ATOM 197 N ILE A 17 5.014 -8.414 2.892 1.00 0.00 N ATOM 198 CA ILE A 17 3.829 -9.263 2.904 1.00 0.00 C ATOM 199 C ILE A 17 4.185 -10.708 2.567 1.00 0.00 C ATOM 200 O ILE A 17 4.108 -11.592 3.420 1.00 0.00 O ATOM 201 CB ILE A 17 2.768 -8.762 1.906 1.00 0.00 C ATOM 202 CG1 ILE A 17 2.449 -7.288 2.165 1.00 0.00 C ATOM 203 CG2 ILE A 17 1.507 -9.608 2.005 1.00 0.00 C ATOM 204 CD1 ILE A 17 1.566 -6.666 1.107 1.00 0.00 C ATOM 0 H ILE A 17 5.152 -7.894 2.025 1.00 0.00 H new ATOM 0 HA ILE A 17 3.418 -9.218 3.913 1.00 0.00 H new ATOM 0 HB ILE A 17 3.167 -8.856 0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.960 -7.195 3.135 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.382 -6.728 2.223 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.766 -9.242 1.294 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.747 -10.647 1.777 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.103 -9.542 3.015 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.381 -5.621 1.356 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.061 -6.727 0.138 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.618 -7.202 1.064 1.00 0.00 H new ATOM 216 N CYS A 18 4.576 -10.940 1.319 1.00 0.00 N ATOM 217 CA CYS A 18 4.946 -12.276 0.868 1.00 0.00 C ATOM 218 C CYS A 18 6.382 -12.605 1.263 1.00 0.00 C ATOM 219 O CYS A 18 6.774 -13.772 1.307 1.00 0.00 O ATOM 220 CB CYS A 18 4.783 -12.388 -0.649 1.00 0.00 C ATOM 221 SG CYS A 18 5.784 -11.196 -1.595 1.00 0.00 S ATOM 0 H CYS A 18 4.645 -10.219 0.601 1.00 0.00 H new ATOM 0 HA CYS A 18 4.282 -12.993 1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.051 -13.398 -0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.732 -12.245 -0.902 1.00 0.00 H new ATOM 0 HG CYS A 18 5.418 -9.986 -1.293 1.00 0.00 H new ATOM 226 N LEU A 19 7.163 -11.569 1.548 1.00 0.00 N ATOM 227 CA LEU A 19 8.558 -11.747 1.940 1.00 0.00 C ATOM 228 C LEU A 19 9.365 -12.375 0.808 1.00 0.00 C ATOM 229 O LEU A 19 9.512 -13.595 0.741 1.00 0.00 O ATOM 230 CB LEU A 19 8.649 -12.621 3.192 1.00 0.00 C ATOM 231 CG LEU A 19 7.722 -12.237 4.347 1.00 0.00 C ATOM 232 CD1 LEU A 19 7.693 -13.338 5.396 1.00 0.00 C ATOM 233 CD2 LEU A 19 8.160 -10.918 4.967 1.00 0.00 C ATOM 0 H LEU A 19 6.855 -10.597 1.515 1.00 0.00 H new ATOM 0 HA LEU A 19 8.977 -10.765 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.435 -13.651 2.908 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.677 -12.597 3.554 1.00 0.00 H new ATOM 0 HG LEU A 19 6.714 -12.112 3.952 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.029 -13.048 6.210 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.331 -14.262 4.944 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.698 -13.495 5.787 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.489 -10.661 5.787 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.177 -11.015 5.347 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.128 -10.133 4.212 1.00 0.00 H new ATOM 245 N GLU A 20 9.887 -11.532 -0.077 1.00 0.00 N ATOM 246 CA GLU A 20 10.681 -12.006 -1.205 1.00 0.00 C ATOM 247 C GLU A 20 11.417 -10.849 -1.876 1.00 0.00 C ATOM 248 O GLU A 20 11.338 -9.705 -1.428 1.00 0.00 O ATOM 249 CB GLU A 20 9.787 -12.715 -2.225 1.00 0.00 C ATOM 250 CG GLU A 20 8.932 -11.767 -3.048 1.00 0.00 C ATOM 251 CD GLU A 20 7.846 -12.487 -3.825 1.00 0.00 C ATOM 252 OE1 GLU A 20 7.432 -13.581 -3.389 1.00 0.00 O ATOM 253 OE2 GLU A 20 7.411 -11.956 -4.868 1.00 0.00 O ATOM 0 H GLU A 20 9.775 -10.519 -0.035 1.00 0.00 H new ATOM 0 HA GLU A 20 11.419 -12.713 -0.825 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.412 -13.303 -2.897 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.137 -13.415 -1.701 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.474 -11.031 -2.388 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.569 -11.220 -3.743 1.00 0.00 H new ATOM 260 N LEU A 21 12.134 -11.157 -2.952 1.00 0.00 N ATOM 261 CA LEU A 21 12.885 -10.144 -3.685 1.00 0.00 C ATOM 262 C LEU A 21 11.989 -9.417 -4.683 1.00 0.00 C ATOM 263 O LEU A 21 11.355 -10.042 -5.534 1.00 0.00 O ATOM 264 CB LEU A 21 14.066 -10.787 -4.416 1.00 0.00 C ATOM 265 CG LEU A 21 14.787 -9.902 -5.433 1.00 0.00 C ATOM 266 CD1 LEU A 21 15.540 -8.784 -4.730 1.00 0.00 C ATOM 267 CD2 LEU A 21 15.736 -10.733 -6.285 1.00 0.00 C ATOM 0 H LEU A 21 12.211 -12.099 -3.335 1.00 0.00 H new ATOM 0 HA LEU A 21 13.262 -9.416 -2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 21 14.792 -11.117 -3.673 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.708 -11.679 -4.930 1.00 0.00 H new ATOM 0 HG LEU A 21 14.041 -9.453 -6.088 1.00 0.00 H new ATOM 0 HD11 LEU A 21 16.047 -8.165 -5.470 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.838 -8.172 -4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 21 16.276 -9.213 -4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 21 16.241 -10.087 -7.003 1.00 0.00 H new ATOM 0 HD22 LEU A 21 16.477 -11.211 -5.644 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.171 -11.497 -6.819 1.00 0.00 H new ATOM 279 N LEU A 22 11.943 -8.094 -4.574 1.00 0.00 N ATOM 280 CA LEU A 22 11.127 -7.281 -5.469 1.00 0.00 C ATOM 281 C LEU A 22 11.833 -7.063 -6.803 1.00 0.00 C ATOM 282 O LEU A 22 13.012 -6.711 -6.845 1.00 0.00 O ATOM 283 CB LEU A 22 10.812 -5.932 -4.820 1.00 0.00 C ATOM 284 CG LEU A 22 9.747 -5.948 -3.722 1.00 0.00 C ATOM 285 CD1 LEU A 22 9.863 -4.708 -2.849 1.00 0.00 C ATOM 286 CD2 LEU A 22 8.356 -6.047 -4.330 1.00 0.00 C ATOM 0 H LEU A 22 12.461 -7.561 -3.875 1.00 0.00 H new ATOM 0 HA LEU A 22 10.195 -7.815 -5.655 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.733 -5.530 -4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.491 -5.242 -5.600 1.00 0.00 H new ATOM 0 HG LEU A 22 9.911 -6.825 -3.096 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.098 -4.736 -2.073 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.849 -4.681 -2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.726 -3.817 -3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.611 -6.057 -3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.181 -5.190 -4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.278 -6.965 -4.912 1.00 0.00 H new ATOM 298 N THR A 23 11.103 -7.274 -7.895 1.00 0.00 N ATOM 299 CA THR A 23 11.658 -7.100 -9.231 1.00 0.00 C ATOM 300 C THR A 23 11.036 -5.898 -9.933 1.00 0.00 C ATOM 301 O THR A 23 11.700 -5.207 -10.705 1.00 0.00 O ATOM 302 CB THR A 23 11.441 -8.355 -10.097 1.00 0.00 C ATOM 303 OG1 THR A 23 11.786 -8.075 -11.459 1.00 0.00 O ATOM 304 CG2 THR A 23 9.996 -8.822 -10.020 1.00 0.00 C ATOM 0 H THR A 23 10.126 -7.566 -7.879 1.00 0.00 H new ATOM 0 HA THR A 23 12.728 -6.932 -9.109 1.00 0.00 H new ATOM 0 HB THR A 23 12.083 -9.149 -9.716 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.647 -8.878 -12.003 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.867 -9.709 -10.640 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.746 -9.061 -8.987 1.00 0.00 H new ATOM 0 HG23 THR A 23 9.338 -8.030 -10.379 1.00 0.00 H new ATOM 312 N GLU A 24 9.758 -5.654 -9.658 1.00 0.00 N ATOM 313 CA GLU A 24 9.048 -4.534 -10.264 1.00 0.00 C ATOM 314 C GLU A 24 7.912 -4.058 -9.362 1.00 0.00 C ATOM 315 O GLU A 24 6.731 -4.220 -9.671 1.00 0.00 O ATOM 316 CB GLU A 24 8.493 -4.934 -11.633 1.00 0.00 C ATOM 317 CG GLU A 24 9.554 -5.017 -12.718 1.00 0.00 C ATOM 318 CD GLU A 24 10.378 -3.749 -12.826 1.00 0.00 C ATOM 319 OE1 GLU A 24 9.784 -2.651 -12.808 1.00 0.00 O ATOM 320 OE2 GLU A 24 11.618 -3.855 -12.928 1.00 0.00 O ATOM 0 H GLU A 24 9.194 -6.216 -9.020 1.00 0.00 H new ATOM 0 HA GLU A 24 9.755 -3.715 -10.392 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.997 -5.901 -11.547 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.734 -4.212 -11.933 1.00 0.00 H new ATOM 0 HG2 GLU A 24 10.215 -5.859 -12.511 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.074 -5.217 -13.676 1.00 0.00 H new ATOM 327 N PRO A 25 8.276 -3.458 -8.220 1.00 0.00 N ATOM 328 CA PRO A 25 7.303 -2.946 -7.250 1.00 0.00 C ATOM 329 C PRO A 25 6.555 -1.723 -7.769 1.00 0.00 C ATOM 330 O PRO A 25 6.696 -1.344 -8.932 1.00 0.00 O ATOM 331 CB PRO A 25 8.169 -2.572 -6.044 1.00 0.00 C ATOM 332 CG PRO A 25 9.518 -2.301 -6.615 1.00 0.00 C ATOM 333 CD PRO A 25 9.665 -3.231 -7.787 1.00 0.00 C ATOM 0 HA PRO A 25 6.527 -3.678 -7.025 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.774 -1.696 -5.529 1.00 0.00 H new ATOM 0 HB3 PRO A 25 8.203 -3.382 -5.315 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.607 -1.261 -6.928 1.00 0.00 H new ATOM 0 HG3 PRO A 25 10.298 -2.479 -5.875 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.265 -2.786 -8.580 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.154 -4.162 -7.502 1.00 0.00 H new ATOM 341 N LEU A 26 5.759 -1.110 -6.900 1.00 0.00 N ATOM 342 CA LEU A 26 4.988 0.072 -7.271 1.00 0.00 C ATOM 343 C LEU A 26 5.006 1.107 -6.151 1.00 0.00 C ATOM 344 O LEU A 26 4.333 0.947 -5.133 1.00 0.00 O ATOM 345 CB LEU A 26 3.546 -0.318 -7.598 1.00 0.00 C ATOM 346 CG LEU A 26 3.364 -1.614 -8.389 1.00 0.00 C ATOM 347 CD1 LEU A 26 1.896 -2.008 -8.437 1.00 0.00 C ATOM 348 CD2 LEU A 26 3.924 -1.463 -9.796 1.00 0.00 C ATOM 0 H LEU A 26 5.630 -1.411 -5.934 1.00 0.00 H new ATOM 0 HA LEU A 26 5.448 0.513 -8.155 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.994 -0.406 -6.662 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.090 0.496 -8.162 1.00 0.00 H new ATOM 0 HG LEU A 26 3.915 -2.407 -7.883 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.786 -2.932 -9.004 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.526 -2.158 -7.423 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.322 -1.216 -8.919 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.786 -2.395 -10.344 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.401 -0.658 -10.311 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.987 -1.228 -9.741 1.00 0.00 H new ATOM 360 N SER A 27 5.779 2.171 -6.347 1.00 0.00 N ATOM 361 CA SER A 27 5.885 3.232 -5.352 1.00 0.00 C ATOM 362 C SER A 27 4.504 3.748 -4.958 1.00 0.00 C ATOM 363 O SER A 27 3.731 4.196 -5.806 1.00 0.00 O ATOM 364 CB SER A 27 6.736 4.383 -5.893 1.00 0.00 C ATOM 365 OG SER A 27 7.175 5.229 -4.844 1.00 0.00 O ATOM 0 H SER A 27 6.341 2.321 -7.185 1.00 0.00 H new ATOM 0 HA SER A 27 6.366 2.818 -4.465 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.598 3.983 -6.427 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.156 4.961 -6.612 1.00 0.00 H new ATOM 0 HG SER A 27 7.718 5.955 -5.215 1.00 0.00 H new ATOM 371 N LEU A 28 4.201 3.681 -3.667 1.00 0.00 N ATOM 372 CA LEU A 28 2.914 4.141 -3.158 1.00 0.00 C ATOM 373 C LEU A 28 2.967 5.622 -2.800 1.00 0.00 C ATOM 374 O LEU A 28 3.963 6.298 -3.060 1.00 0.00 O ATOM 375 CB LEU A 28 2.506 3.323 -1.931 1.00 0.00 C ATOM 376 CG LEU A 28 2.428 1.808 -2.130 1.00 0.00 C ATOM 377 CD1 LEU A 28 1.904 1.132 -0.873 1.00 0.00 C ATOM 378 CD2 LEU A 28 1.550 1.472 -3.326 1.00 0.00 C ATOM 0 H LEU A 28 4.829 3.312 -2.953 1.00 0.00 H new ATOM 0 HA LEU A 28 2.171 4.002 -3.943 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.216 3.528 -1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.532 3.675 -1.592 1.00 0.00 H new ATOM 0 HG LEU A 28 3.433 1.433 -2.327 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.855 0.055 -1.033 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.573 1.345 -0.039 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.908 1.511 -0.645 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.506 0.390 -3.453 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.545 1.859 -3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.969 1.926 -4.224 1.00 0.00 H new ATOM 390 N ASP A 29 1.891 6.120 -2.201 1.00 0.00 N ATOM 391 CA ASP A 29 1.816 7.522 -1.805 1.00 0.00 C ATOM 392 C ASP A 29 2.569 7.758 -0.499 1.00 0.00 C ATOM 393 O ASP A 29 3.096 8.845 -0.261 1.00 0.00 O ATOM 394 CB ASP A 29 0.357 7.953 -1.651 1.00 0.00 C ATOM 395 CG ASP A 29 0.218 9.436 -1.370 1.00 0.00 C ATOM 396 OD1 ASP A 29 1.122 10.202 -1.765 1.00 0.00 O ATOM 397 OD2 ASP A 29 -0.794 9.832 -0.753 1.00 0.00 O ATOM 0 H ASP A 29 1.059 5.574 -1.979 1.00 0.00 H new ATOM 0 HA ASP A 29 2.283 8.121 -2.587 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.190 7.706 -2.561 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.102 7.388 -0.840 1.00 0.00 H new ATOM 402 N CYS A 30 2.616 6.732 0.345 1.00 0.00 N ATOM 403 CA CYS A 30 3.302 6.827 1.627 1.00 0.00 C ATOM 404 C CYS A 30 4.801 6.594 1.460 1.00 0.00 C ATOM 405 O CYS A 30 5.609 7.094 2.242 1.00 0.00 O ATOM 406 CB CYS A 30 2.724 5.812 2.616 1.00 0.00 C ATOM 407 SG CYS A 30 3.059 4.076 2.180 1.00 0.00 S ATOM 0 H CYS A 30 2.187 5.825 0.163 1.00 0.00 H new ATOM 0 HA CYS A 30 3.149 7.833 2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.133 6.012 3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.646 5.958 2.681 1.00 0.00 H new ATOM 0 HG CYS A 30 3.808 3.535 3.095 1.00 0.00 H new ATOM 412 N GLY A 31 5.165 5.831 0.434 1.00 0.00 N ATOM 413 CA GLY A 31 6.565 5.544 0.183 1.00 0.00 C ATOM 414 C GLY A 31 6.936 4.116 0.529 1.00 0.00 C ATOM 415 O GLY A 31 7.837 3.878 1.333 1.00 0.00 O ATOM 0 H GLY A 31 4.515 5.407 -0.228 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.788 5.729 -0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.183 6.228 0.765 1.00 0.00 H new ATOM 419 N HIS A 32 6.239 3.161 -0.080 1.00 0.00 N ATOM 420 CA HIS A 32 6.499 1.748 0.169 1.00 0.00 C ATOM 421 C HIS A 32 6.471 0.953 -1.133 1.00 0.00 C ATOM 422 O HIS A 32 5.705 1.264 -2.045 1.00 0.00 O ATOM 423 CB HIS A 32 5.470 1.182 1.148 1.00 0.00 C ATOM 424 CG HIS A 32 5.836 1.386 2.586 1.00 0.00 C ATOM 425 ND1 HIS A 32 4.906 1.406 3.604 1.00 0.00 N ATOM 426 CD2 HIS A 32 7.040 1.579 3.175 1.00 0.00 C ATOM 427 CE1 HIS A 32 5.522 1.603 4.756 1.00 0.00 C ATOM 428 NE2 HIS A 32 6.817 1.711 4.523 1.00 0.00 N ATOM 0 H HIS A 32 5.490 3.341 -0.749 1.00 0.00 H new ATOM 0 HA HIS A 32 7.493 1.659 0.608 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.504 1.650 0.958 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.350 0.115 0.960 1.00 0.00 H new ATOM 0 HD1 HIS A 32 3.900 1.287 3.486 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.997 1.621 2.677 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.047 1.665 5.724 1.00 0.00 H new ATOM 436 N SER A 33 7.311 -0.074 -1.212 1.00 0.00 N ATOM 437 CA SER A 33 7.385 -0.911 -2.404 1.00 0.00 C ATOM 438 C SER A 33 6.730 -2.267 -2.157 1.00 0.00 C ATOM 439 O SER A 33 7.111 -2.996 -1.241 1.00 0.00 O ATOM 440 CB SER A 33 8.843 -1.105 -2.826 1.00 0.00 C ATOM 441 OG SER A 33 9.698 -1.158 -1.698 1.00 0.00 O ATOM 0 H SER A 33 7.950 -0.347 -0.465 1.00 0.00 H new ATOM 0 HA SER A 33 6.846 -0.407 -3.206 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.939 -2.025 -3.402 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.148 -0.287 -3.479 1.00 0.00 H new ATOM 0 HG SER A 33 9.308 -1.748 -1.019 1.00 0.00 H new ATOM 447 N LEU A 34 5.743 -2.598 -2.982 1.00 0.00 N ATOM 448 CA LEU A 34 5.033 -3.866 -2.855 1.00 0.00 C ATOM 449 C LEU A 34 4.791 -4.494 -4.224 1.00 0.00 C ATOM 450 O LEU A 34 4.999 -3.857 -5.257 1.00 0.00 O ATOM 451 CB LEU A 34 3.700 -3.658 -2.134 1.00 0.00 C ATOM 452 CG LEU A 34 3.717 -2.672 -0.966 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.299 -2.349 -0.519 1.00 0.00 C ATOM 454 CD2 LEU A 34 4.528 -3.231 0.194 1.00 0.00 C ATOM 0 H LEU A 34 5.416 -2.006 -3.746 1.00 0.00 H new ATOM 0 HA LEU A 34 5.654 -4.544 -2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.965 -3.315 -2.862 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.355 -4.623 -1.764 1.00 0.00 H new ATOM 0 HG LEU A 34 4.190 -1.749 -1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.331 -1.646 0.313 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.748 -1.905 -1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.800 -3.265 -0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.529 -2.515 1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.085 -4.168 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.553 -3.410 -0.132 1.00 0.00 H new ATOM 466 N CYS A 35 4.348 -5.747 -4.225 1.00 0.00 N ATOM 467 CA CYS A 35 4.075 -6.461 -5.466 1.00 0.00 C ATOM 468 C CYS A 35 2.705 -6.084 -6.021 1.00 0.00 C ATOM 469 O CYS A 35 1.754 -5.877 -5.267 1.00 0.00 O ATOM 470 CB CYS A 35 4.145 -7.972 -5.235 1.00 0.00 C ATOM 471 SG CYS A 35 5.621 -8.516 -4.316 1.00 0.00 S ATOM 0 H CYS A 35 4.170 -6.289 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 35 4.834 -6.175 -6.195 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.255 -8.287 -4.691 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.124 -8.478 -6.200 1.00 0.00 H new ATOM 0 HG CYS A 35 5.427 -8.344 -3.042 1.00 0.00 H new ATOM 476 N ARG A 36 2.612 -5.995 -7.344 1.00 0.00 N ATOM 477 CA ARG A 36 1.359 -5.642 -8.000 1.00 0.00 C ATOM 478 C ARG A 36 0.252 -6.623 -7.623 1.00 0.00 C ATOM 479 O ARG A 36 -0.929 -6.279 -7.644 1.00 0.00 O ATOM 480 CB ARG A 36 1.542 -5.622 -9.519 1.00 0.00 C ATOM 481 CG ARG A 36 2.197 -6.877 -10.070 1.00 0.00 C ATOM 482 CD ARG A 36 1.867 -7.078 -11.541 1.00 0.00 C ATOM 483 NE ARG A 36 0.576 -7.734 -11.728 1.00 0.00 N ATOM 484 CZ ARG A 36 0.136 -8.169 -12.903 1.00 0.00 C ATOM 485 NH1 ARG A 36 0.880 -8.019 -13.990 1.00 0.00 N ATOM 486 NH2 ARG A 36 -1.050 -8.757 -12.993 1.00 0.00 N ATOM 0 H ARG A 36 3.390 -6.163 -7.982 1.00 0.00 H new ATOM 0 HA ARG A 36 1.069 -4.647 -7.662 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.569 -5.493 -9.992 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.146 -4.757 -9.792 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.278 -6.810 -9.944 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.863 -7.744 -9.499 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.859 -6.112 -12.046 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.649 -7.676 -12.009 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.021 -7.865 -10.911 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.793 -7.569 -13.925 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.540 -8.354 -14.891 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.625 -8.875 -12.159 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.387 -9.091 -13.896 1.00 0.00 H new ATOM 500 N ALA A 37 0.644 -7.845 -7.279 1.00 0.00 N ATOM 501 CA ALA A 37 -0.314 -8.875 -6.897 1.00 0.00 C ATOM 502 C ALA A 37 -0.701 -8.746 -5.427 1.00 0.00 C ATOM 503 O ALA A 37 -1.884 -8.719 -5.086 1.00 0.00 O ATOM 504 CB ALA A 37 0.258 -10.258 -7.174 1.00 0.00 C ATOM 0 H ALA A 37 1.618 -8.146 -7.257 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.214 -8.739 -7.497 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.468 -11.017 -6.884 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.478 -10.354 -8.237 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.174 -10.394 -6.600 1.00 0.00 H new ATOM 510 N CYS A 38 0.303 -8.668 -4.561 1.00 0.00 N ATOM 511 CA CYS A 38 0.069 -8.543 -3.127 1.00 0.00 C ATOM 512 C CYS A 38 -0.888 -7.392 -2.831 1.00 0.00 C ATOM 513 O CYS A 38 -1.704 -7.470 -1.911 1.00 0.00 O ATOM 514 CB CYS A 38 1.391 -8.323 -2.390 1.00 0.00 C ATOM 515 SG CYS A 38 2.509 -9.762 -2.424 1.00 0.00 S ATOM 0 H CYS A 38 1.287 -8.689 -4.827 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.385 -9.470 -2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.903 -7.468 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.178 -8.066 -1.352 1.00 0.00 H new ATOM 0 HG CYS A 38 3.656 -9.433 -1.907 1.00 0.00 H new ATOM 520 N ILE A 39 -0.783 -6.325 -3.616 1.00 0.00 N ATOM 521 CA ILE A 39 -1.639 -5.159 -3.439 1.00 0.00 C ATOM 522 C ILE A 39 -3.071 -5.458 -3.869 1.00 0.00 C ATOM 523 O ILE A 39 -4.023 -5.172 -3.141 1.00 0.00 O ATOM 524 CB ILE A 39 -1.117 -3.950 -4.238 1.00 0.00 C ATOM 525 CG1 ILE A 39 0.306 -3.598 -3.800 1.00 0.00 C ATOM 526 CG2 ILE A 39 -2.043 -2.756 -4.058 1.00 0.00 C ATOM 527 CD1 ILE A 39 1.063 -2.770 -4.815 1.00 0.00 C ATOM 0 H ILE A 39 -0.113 -6.244 -4.381 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.624 -4.916 -2.377 1.00 0.00 H new ATOM 0 HB ILE A 39 -1.097 -4.213 -5.296 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.263 -3.052 -2.857 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.857 -4.519 -3.610 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.661 -1.910 -4.629 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.041 -3.013 -4.414 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.092 -2.489 -3.002 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.064 -2.558 -4.438 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.138 -3.322 -5.752 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.534 -1.833 -4.987 1.00 0.00 H new ATOM 539 N THR A 40 -3.218 -6.038 -5.056 1.00 0.00 N ATOM 540 CA THR A 40 -4.533 -6.378 -5.583 1.00 0.00 C ATOM 541 C THR A 40 -5.160 -7.527 -4.801 1.00 0.00 C ATOM 542 O THR A 40 -4.466 -8.446 -4.367 1.00 0.00 O ATOM 543 CB THR A 40 -4.459 -6.766 -7.072 1.00 0.00 C ATOM 544 OG1 THR A 40 -3.581 -5.874 -7.768 1.00 0.00 O ATOM 545 CG2 THR A 40 -5.839 -6.729 -7.711 1.00 0.00 C ATOM 0 H THR A 40 -2.442 -6.282 -5.671 1.00 0.00 H new ATOM 0 HA THR A 40 -5.154 -5.489 -5.477 1.00 0.00 H new ATOM 0 HB THR A 40 -4.072 -7.783 -7.140 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.654 -6.170 -7.651 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.761 -7.007 -8.762 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.496 -7.431 -7.198 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.250 -5.723 -7.631 1.00 0.00 H new ATOM 553 N VAL A 41 -6.476 -7.468 -4.625 1.00 0.00 N ATOM 554 CA VAL A 41 -7.197 -8.505 -3.896 1.00 0.00 C ATOM 555 C VAL A 41 -8.102 -9.303 -4.828 1.00 0.00 C ATOM 556 O VAL A 41 -8.779 -8.738 -5.686 1.00 0.00 O ATOM 557 CB VAL A 41 -8.047 -7.905 -2.761 1.00 0.00 C ATOM 558 CG1 VAL A 41 -8.735 -9.007 -1.970 1.00 0.00 C ATOM 559 CG2 VAL A 41 -7.187 -7.042 -1.851 1.00 0.00 C ATOM 0 H VAL A 41 -7.065 -6.713 -4.977 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.448 -9.169 -3.466 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.817 -7.272 -3.202 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.331 -8.564 -1.172 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.384 -9.580 -2.633 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.984 -9.668 -1.538 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.804 -6.626 -1.054 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.394 -7.650 -1.416 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.746 -6.230 -2.430 1.00 0.00 H new ATOM 735 N SER A 54 -7.202 -1.191 -2.522 1.00 0.00 N ATOM 736 CA SER A 54 -6.055 -1.790 -1.848 1.00 0.00 C ATOM 737 C SER A 54 -5.436 -0.811 -0.855 1.00 0.00 C ATOM 738 O SER A 54 -5.118 0.326 -1.204 1.00 0.00 O ATOM 739 CB SER A 54 -5.006 -2.227 -2.873 1.00 0.00 C ATOM 740 OG SER A 54 -5.574 -3.080 -3.852 1.00 0.00 O ATOM 0 HA SER A 54 -6.403 -2.665 -1.299 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.577 -1.349 -3.356 1.00 0.00 H new ATOM 0 HB3 SER A 54 -4.190 -2.743 -2.366 1.00 0.00 H new ATOM 0 HG SER A 54 -5.164 -3.968 -3.790 1.00 0.00 H new ATOM 746 N SER A 55 -5.268 -1.261 0.384 1.00 0.00 N ATOM 747 CA SER A 55 -4.690 -0.425 1.429 1.00 0.00 C ATOM 748 C SER A 55 -3.213 -0.750 1.631 1.00 0.00 C ATOM 749 O SER A 55 -2.638 -1.559 0.902 1.00 0.00 O ATOM 750 CB SER A 55 -5.450 -0.617 2.743 1.00 0.00 C ATOM 751 OG SER A 55 -5.707 -1.989 2.988 1.00 0.00 O ATOM 0 H SER A 55 -5.524 -2.200 0.689 1.00 0.00 H new ATOM 0 HA SER A 55 -4.775 0.616 1.116 1.00 0.00 H new ATOM 0 HB2 SER A 55 -4.870 -0.200 3.566 1.00 0.00 H new ATOM 0 HB3 SER A 55 -6.391 -0.068 2.706 1.00 0.00 H new ATOM 0 HG SER A 55 -6.192 -2.085 3.834 1.00 0.00 H new ATOM 757 N CYS A 56 -2.604 -0.112 2.625 1.00 0.00 N ATOM 758 CA CYS A 56 -1.194 -0.331 2.924 1.00 0.00 C ATOM 759 C CYS A 56 -1.030 -1.172 4.186 1.00 0.00 C ATOM 760 O CYS A 56 -1.061 -0.666 5.308 1.00 0.00 O ATOM 761 CB CYS A 56 -0.473 1.008 3.093 1.00 0.00 C ATOM 762 SG CYS A 56 1.324 0.927 2.804 1.00 0.00 S ATOM 0 H CYS A 56 -3.065 0.561 3.237 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.751 -0.872 2.088 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.909 1.732 2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -0.651 1.380 4.102 1.00 0.00 H new ATOM 0 HG CYS A 56 1.785 2.125 2.598 1.00 0.00 H new ATOM 767 N PRO A 57 -0.850 -2.489 4.001 1.00 0.00 N ATOM 768 CA PRO A 57 -0.677 -3.428 5.112 1.00 0.00 C ATOM 769 C PRO A 57 0.661 -3.246 5.822 1.00 0.00 C ATOM 770 O PRO A 57 0.913 -3.860 6.859 1.00 0.00 O ATOM 771 CB PRO A 57 -0.739 -4.798 4.432 1.00 0.00 C ATOM 772 CG PRO A 57 -0.314 -4.543 3.027 1.00 0.00 C ATOM 773 CD PRO A 57 -0.802 -3.161 2.691 1.00 0.00 C ATOM 0 HA PRO A 57 -1.431 -3.287 5.886 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -0.078 -5.513 4.922 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.745 -5.215 4.472 1.00 0.00 H new ATOM 0 HG2 PRO A 57 0.770 -4.609 2.929 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.741 -5.283 2.350 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -0.127 -2.652 2.003 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.783 -3.185 2.216 1.00 0.00 H new ATOM 781 N VAL A 58 1.515 -2.399 5.257 1.00 0.00 N ATOM 782 CA VAL A 58 2.826 -2.134 5.837 1.00 0.00 C ATOM 783 C VAL A 58 2.729 -1.131 6.981 1.00 0.00 C ATOM 784 O VAL A 58 3.320 -1.324 8.043 1.00 0.00 O ATOM 785 CB VAL A 58 3.809 -1.598 4.780 1.00 0.00 C ATOM 786 CG1 VAL A 58 5.218 -1.525 5.350 1.00 0.00 C ATOM 787 CG2 VAL A 58 3.775 -2.467 3.532 1.00 0.00 C ATOM 0 H VAL A 58 1.322 -1.884 4.398 1.00 0.00 H new ATOM 0 HA VAL A 58 3.200 -3.083 6.221 1.00 0.00 H new ATOM 0 HB VAL A 58 3.502 -0.590 4.502 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.899 -1.144 4.589 1.00 0.00 H new ATOM 0 HG12 VAL A 58 5.228 -0.858 6.212 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.538 -2.520 5.658 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.476 -2.074 2.796 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.056 -3.488 3.792 1.00 0.00 H new ATOM 0 HG23 VAL A 58 2.769 -2.463 3.113 1.00 0.00 H new ATOM 797 N CYS A 59 1.979 -0.057 6.756 1.00 0.00 N ATOM 798 CA CYS A 59 1.804 0.979 7.767 1.00 0.00 C ATOM 799 C CYS A 59 0.339 1.392 7.873 1.00 0.00 C ATOM 800 O CYS A 59 -0.185 1.586 8.970 1.00 0.00 O ATOM 801 CB CYS A 59 2.666 2.198 7.433 1.00 0.00 C ATOM 802 SG CYS A 59 2.487 2.789 5.720 1.00 0.00 S ATOM 0 H CYS A 59 1.483 0.118 5.882 1.00 0.00 H new ATOM 0 HA CYS A 59 2.120 0.572 8.728 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.409 3.009 8.114 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.712 1.950 7.613 1.00 0.00 H new ATOM 0 HG CYS A 59 2.064 1.817 4.968 1.00 0.00 H new ATOM 807 N GLY A 60 -0.318 1.526 6.725 1.00 0.00 N ATOM 808 CA GLY A 60 -1.716 1.915 6.711 1.00 0.00 C ATOM 809 C GLY A 60 -1.913 3.351 6.267 1.00 0.00 C ATOM 810 O GLY A 60 -1.988 4.259 7.095 1.00 0.00 O ATOM 0 H GLY A 60 0.093 1.372 5.804 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -2.268 1.253 6.044 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.136 1.785 7.708 1.00 0.00 H new ATOM 814 N ILE A 61 -1.996 3.557 4.957 1.00 0.00 N ATOM 815 CA ILE A 61 -2.185 4.893 4.405 1.00 0.00 C ATOM 816 C ILE A 61 -3.096 4.859 3.182 1.00 0.00 C ATOM 817 O ILE A 61 -2.669 4.490 2.088 1.00 0.00 O ATOM 818 CB ILE A 61 -0.842 5.536 4.013 1.00 0.00 C ATOM 819 CG1 ILE A 61 0.075 5.638 5.234 1.00 0.00 C ATOM 820 CG2 ILE A 61 -1.070 6.909 3.399 1.00 0.00 C ATOM 821 CD1 ILE A 61 -0.443 6.576 6.301 1.00 0.00 C ATOM 0 H ILE A 61 -1.935 2.816 4.258 1.00 0.00 H new ATOM 0 HA ILE A 61 -2.651 5.494 5.186 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.357 4.904 3.269 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.204 4.645 5.666 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.060 5.976 4.912 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -0.111 7.350 3.127 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.690 6.811 2.508 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.573 7.552 4.121 1.00 0.00 H new ATOM 0 HD11 ILE A 61 0.257 6.599 7.136 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.545 7.579 5.886 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -1.415 6.228 6.651 1.00 0.00 H new ATOM 833 N SER A 62 -4.352 5.248 3.375 1.00 0.00 N ATOM 834 CA SER A 62 -5.324 5.261 2.288 1.00 0.00 C ATOM 835 C SER A 62 -4.782 6.023 1.083 1.00 0.00 C ATOM 836 O SER A 62 -4.655 7.248 1.115 1.00 0.00 O ATOM 837 CB SER A 62 -6.637 5.892 2.757 1.00 0.00 C ATOM 838 OG SER A 62 -6.483 7.282 2.981 1.00 0.00 O ATOM 0 H SER A 62 -4.721 5.558 4.274 1.00 0.00 H new ATOM 0 HA SER A 62 -5.511 4.230 1.989 1.00 0.00 H new ATOM 0 HB2 SER A 62 -7.412 5.725 2.009 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.970 5.407 3.675 1.00 0.00 H new ATOM 0 HG SER A 62 -5.794 7.636 2.381 1.00 0.00 H new ATOM 844 N TYR A 63 -4.463 5.290 0.022 1.00 0.00 N ATOM 845 CA TYR A 63 -3.932 5.896 -1.193 1.00 0.00 C ATOM 846 C TYR A 63 -4.840 5.610 -2.386 1.00 0.00 C ATOM 847 O TYR A 63 -5.333 4.494 -2.551 1.00 0.00 O ATOM 848 CB TYR A 63 -2.523 5.373 -1.475 1.00 0.00 C ATOM 849 CG TYR A 63 -2.483 3.907 -1.843 1.00 0.00 C ATOM 850 CD1 TYR A 63 -2.541 2.923 -0.864 1.00 0.00 C ATOM 851 CD2 TYR A 63 -2.388 3.507 -3.170 1.00 0.00 C ATOM 852 CE1 TYR A 63 -2.503 1.583 -1.197 1.00 0.00 C ATOM 853 CE2 TYR A 63 -2.351 2.169 -3.512 1.00 0.00 C ATOM 854 CZ TYR A 63 -2.409 1.210 -2.521 1.00 0.00 C ATOM 855 OH TYR A 63 -2.373 -0.124 -2.856 1.00 0.00 O ATOM 0 H TYR A 63 -4.563 4.276 -0.021 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.889 6.975 -1.042 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.084 5.954 -2.286 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -1.902 5.535 -0.594 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -2.617 3.210 0.174 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.342 4.255 -3.948 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -2.547 0.831 -0.423 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.277 1.875 -4.549 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.659 -0.662 -2.088 1.00 0.00 H new ATOM 865 N SER A 64 -5.056 6.627 -3.214 1.00 0.00 N ATOM 866 CA SER A 64 -5.906 6.488 -4.390 1.00 0.00 C ATOM 867 C SER A 64 -5.124 5.899 -5.560 1.00 0.00 C ATOM 868 O SER A 64 -4.390 6.607 -6.250 1.00 0.00 O ATOM 869 CB SER A 64 -6.493 7.844 -4.785 1.00 0.00 C ATOM 870 OG SER A 64 -7.617 8.167 -3.985 1.00 0.00 O ATOM 0 H SER A 64 -4.654 7.556 -3.092 1.00 0.00 H new ATOM 0 HA SER A 64 -6.720 5.807 -4.140 1.00 0.00 H new ATOM 0 HB2 SER A 64 -5.733 8.618 -4.678 1.00 0.00 H new ATOM 0 HB3 SER A 64 -6.784 7.826 -5.835 1.00 0.00 H new ATOM 0 HG SER A 64 -7.972 9.039 -4.257 1.00 0.00 H new