USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=7 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= 0.0469 USER MOD Single : A 16 THR OG1 : rot -91:sc= 0.32! USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0653 F(o=-0.83,f=-0.065) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0243 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 133:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 11.575 -7.415 1.823 1.00 0.00 N ATOM 84 CA GLU A 6 11.509 -7.251 0.346 1.00 0.00 C ATOM 85 C GLU A 6 10.649 -6.022 0.118 1.00 0.00 C ATOM 86 O GLU A 6 9.701 -5.784 0.839 1.00 0.00 O ATOM 87 CB GLU A 6 10.888 -8.547 -0.297 1.00 0.00 C ATOM 88 CG GLU A 6 9.777 -9.193 0.568 1.00 0.00 C ATOM 89 CD GLU A 6 10.375 -9.922 1.795 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.942 -10.978 1.581 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.238 -9.400 2.890 1.00 0.00 O ATOM 0 HA GLU A 6 12.487 -7.119 -0.117 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.477 -8.297 -1.275 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.680 -9.277 -0.462 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.080 -8.425 0.902 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.207 -9.899 -0.036 1.00 0.00 H new ATOM 98 N THR A 7 10.991 -5.256 -0.875 1.00 0.00 N ATOM 99 CA THR A 7 10.208 -4.022 -1.161 1.00 0.00 C ATOM 100 C THR A 7 8.932 -4.329 -1.949 1.00 0.00 C ATOM 101 O THR A 7 8.049 -3.503 -2.028 1.00 0.00 O ATOM 102 CB THR A 7 11.162 -3.088 -1.916 1.00 0.00 C ATOM 103 OG1 THR A 7 11.615 -3.873 -3.013 1.00 0.00 O ATOM 104 CG2 THR A 7 12.470 -2.861 -1.142 1.00 0.00 C ATOM 0 H THR A 7 11.777 -5.428 -1.502 1.00 0.00 H new ATOM 0 HA THR A 7 9.855 -3.549 -0.245 1.00 0.00 H new ATOM 0 HB THR A 7 10.653 -2.147 -2.125 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.237 -3.346 -3.557 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.118 -2.194 -1.711 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.247 -2.412 -0.174 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.974 -3.816 -0.992 1.00 0.00 H new ATOM 112 N LEU A 8 8.881 -5.520 -2.496 1.00 0.00 N ATOM 113 CA LEU A 8 7.708 -5.994 -3.307 1.00 0.00 C ATOM 114 C LEU A 8 7.435 -5.235 -4.614 1.00 0.00 C ATOM 115 O LEU A 8 7.307 -4.030 -4.603 1.00 0.00 O ATOM 116 CB LEU A 8 6.408 -5.921 -2.453 1.00 0.00 C ATOM 117 CG LEU A 8 6.139 -7.203 -1.666 1.00 0.00 C ATOM 118 CD1 LEU A 8 5.825 -8.306 -2.692 1.00 0.00 C ATOM 119 CD2 LEU A 8 7.287 -7.600 -0.775 1.00 0.00 C ATOM 0 H LEU A 8 9.629 -6.208 -2.412 1.00 0.00 H new ATOM 0 HA LEU A 8 7.983 -7.010 -3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.482 -5.084 -1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.560 -5.718 -3.108 1.00 0.00 H new ATOM 0 HG LEU A 8 5.299 -7.041 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.626 -9.242 -2.170 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.949 -8.022 -3.275 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.678 -8.436 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.035 -8.517 -0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.178 -7.765 -1.381 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.481 -6.805 -0.055 1.00 0.00 H new ATOM 131 N CYS A 9 7.334 -5.916 -5.730 1.00 0.00 N ATOM 132 CA CYS A 9 7.057 -5.168 -7.001 1.00 0.00 C ATOM 133 C CYS A 9 6.220 -5.971 -8.000 1.00 0.00 C ATOM 134 O CYS A 9 6.166 -7.185 -7.975 1.00 0.00 O ATOM 135 CB CYS A 9 8.355 -4.769 -7.741 1.00 0.00 C ATOM 136 SG CYS A 9 8.026 -3.794 -9.235 1.00 0.00 S ATOM 0 H CYS A 9 7.428 -6.928 -5.819 1.00 0.00 H new ATOM 0 HA CYS A 9 6.507 -4.286 -6.673 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.992 -4.195 -7.068 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.907 -5.669 -8.012 1.00 0.00 H new ATOM 141 N GLY A 10 5.572 -5.217 -8.847 1.00 0.00 N ATOM 142 CA GLY A 10 4.701 -5.802 -9.920 1.00 0.00 C ATOM 143 C GLY A 10 3.545 -6.642 -9.400 1.00 0.00 C ATOM 144 O GLY A 10 3.022 -6.365 -8.341 1.00 0.00 O ATOM 0 H GLY A 10 5.608 -4.198 -8.844 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.300 -4.991 -10.529 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.317 -6.418 -10.575 1.00 0.00 H new ATOM 148 N GLY A 11 3.165 -7.648 -10.149 1.00 0.00 N ATOM 149 CA GLY A 11 2.030 -8.535 -9.718 1.00 0.00 C ATOM 150 C GLY A 11 2.178 -8.917 -8.250 1.00 0.00 C ATOM 151 O GLY A 11 1.282 -8.698 -7.460 1.00 0.00 O ATOM 0 H GLY A 11 3.590 -7.897 -11.042 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.081 -8.022 -9.872 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.010 -9.434 -10.334 1.00 0.00 H new ATOM 155 N GLU A 12 3.322 -9.461 -7.935 1.00 0.00 N ATOM 156 CA GLU A 12 3.586 -9.879 -6.525 1.00 0.00 C ATOM 157 C GLU A 12 3.303 -8.703 -5.562 1.00 0.00 C ATOM 158 O GLU A 12 2.845 -8.879 -4.446 1.00 0.00 O ATOM 159 CB GLU A 12 5.038 -10.323 -6.445 1.00 0.00 C ATOM 160 CG GLU A 12 5.241 -11.094 -5.148 1.00 0.00 C ATOM 161 CD GLU A 12 6.719 -11.438 -5.051 1.00 0.00 C ATOM 162 OE1 GLU A 12 7.108 -12.314 -5.806 1.00 0.00 O ATOM 163 OE2 GLU A 12 7.356 -10.796 -4.235 1.00 0.00 O ATOM 0 H GLU A 12 4.085 -9.634 -8.590 1.00 0.00 H new ATOM 0 HA GLU A 12 2.933 -10.700 -6.231 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.289 -10.950 -7.301 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.700 -9.458 -6.478 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.929 -10.495 -4.292 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.635 -12.000 -5.141 1.00 0.00 H new ATOM 170 N LEU A 13 3.593 -7.514 -6.023 1.00 0.00 N ATOM 171 CA LEU A 13 3.334 -6.341 -5.150 1.00 0.00 C ATOM 172 C LEU A 13 1.802 -6.148 -5.090 1.00 0.00 C ATOM 173 O LEU A 13 1.267 -5.724 -4.086 1.00 0.00 O ATOM 174 CB LEU A 13 4.102 -5.133 -5.745 1.00 0.00 C ATOM 175 CG LEU A 13 3.416 -3.796 -5.497 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.469 -2.689 -5.489 1.00 0.00 C ATOM 177 CD2 LEU A 13 2.585 -3.573 -6.737 1.00 0.00 C ATOM 0 H LEU A 13 3.987 -7.311 -6.942 1.00 0.00 H new ATOM 0 HA LEU A 13 3.687 -6.466 -4.126 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.104 -5.103 -5.317 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.218 -5.279 -6.819 1.00 0.00 H new ATOM 0 HG LEU A 13 2.854 -3.791 -4.563 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.986 -1.728 -5.312 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.194 -2.882 -4.698 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.980 -2.666 -6.451 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.050 -2.627 -6.651 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.236 -3.543 -7.611 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.868 -4.387 -6.846 1.00 0.00 H new ATOM 189 N VAL A 14 1.107 -6.461 -6.146 1.00 0.00 N ATOM 190 CA VAL A 14 -0.381 -6.292 -6.113 1.00 0.00 C ATOM 191 C VAL A 14 -0.854 -7.352 -5.097 1.00 0.00 C ATOM 192 O VAL A 14 -1.814 -7.166 -4.370 1.00 0.00 O ATOM 193 CB VAL A 14 -0.933 -6.559 -7.546 1.00 0.00 C ATOM 194 CG1 VAL A 14 -2.464 -6.352 -7.617 1.00 0.00 C ATOM 195 CG2 VAL A 14 -0.239 -5.609 -8.557 1.00 0.00 C ATOM 0 H VAL A 14 1.492 -6.821 -7.019 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.721 -5.298 -5.824 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.720 -7.598 -7.797 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.811 -6.547 -8.632 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.956 -7.037 -6.927 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.705 -5.325 -7.343 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.626 -5.797 -9.558 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.438 -4.574 -8.280 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.836 -5.787 -8.545 1.00 0.00 H new ATOM 205 N ASP A 15 -0.145 -8.446 -5.075 1.00 0.00 N ATOM 206 CA ASP A 15 -0.503 -9.544 -4.132 1.00 0.00 C ATOM 207 C ASP A 15 -0.152 -9.189 -2.679 1.00 0.00 C ATOM 208 O ASP A 15 -0.540 -9.891 -1.762 1.00 0.00 O ATOM 209 CB ASP A 15 0.239 -10.815 -4.574 1.00 0.00 C ATOM 210 CG ASP A 15 -0.217 -11.254 -5.973 1.00 0.00 C ATOM 211 OD1 ASP A 15 -1.427 -11.271 -6.152 1.00 0.00 O ATOM 212 OD2 ASP A 15 0.660 -11.543 -6.772 1.00 0.00 O ATOM 0 H ASP A 15 0.665 -8.628 -5.667 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.581 -9.703 -4.161 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.313 -10.632 -4.578 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.055 -11.616 -3.858 1.00 0.00 H new ATOM 217 N THR A 16 0.566 -8.115 -2.463 1.00 0.00 N ATOM 218 CA THR A 16 0.903 -7.771 -1.040 1.00 0.00 C ATOM 219 C THR A 16 -0.368 -7.274 -0.415 1.00 0.00 C ATOM 220 O THR A 16 -0.902 -7.865 0.500 1.00 0.00 O ATOM 221 CB THR A 16 1.977 -6.672 -0.961 1.00 0.00 C ATOM 222 OG1 THR A 16 1.477 -5.468 -1.525 1.00 0.00 O ATOM 223 CG2 THR A 16 3.086 -7.075 -1.842 1.00 0.00 C ATOM 0 H THR A 16 0.924 -7.481 -3.177 1.00 0.00 H new ATOM 0 HA THR A 16 1.303 -8.645 -0.526 1.00 0.00 H new ATOM 0 HB THR A 16 2.272 -6.533 0.079 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.693 -5.440 -2.480 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.869 -6.317 -1.811 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.491 -8.029 -1.504 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.720 -7.178 -2.864 1.00 0.00 H new ATOM 231 N LEU A 17 -0.832 -6.176 -0.945 1.00 0.00 N ATOM 232 CA LEU A 17 -2.087 -5.529 -0.471 1.00 0.00 C ATOM 233 C LEU A 17 -3.109 -6.628 -0.345 1.00 0.00 C ATOM 234 O LEU A 17 -3.947 -6.624 0.520 1.00 0.00 O ATOM 235 CB LEU A 17 -2.593 -4.597 -1.476 1.00 0.00 C ATOM 236 CG LEU A 17 -1.579 -3.501 -1.825 1.00 0.00 C ATOM 237 CD1 LEU A 17 -2.103 -2.787 -3.035 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.503 -2.470 -0.731 1.00 0.00 C ATOM 0 H LEU A 17 -0.376 -5.685 -1.714 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.903 -4.997 0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.853 -5.148 -2.380 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.510 -4.136 -1.110 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.600 -3.956 -1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.410 -1.996 -3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.205 -3.494 -3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.076 -2.352 -2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.777 -1.704 -1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.482 -2.010 -0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.195 -2.948 0.199 1.00 0.00 H new ATOM 250 N GLN A 18 -3.025 -7.567 -1.235 1.00 0.00 N ATOM 251 CA GLN A 18 -4.004 -8.664 -1.154 1.00 0.00 C ATOM 252 C GLN A 18 -3.925 -9.300 0.239 1.00 0.00 C ATOM 253 O GLN A 18 -4.934 -9.470 0.895 1.00 0.00 O ATOM 254 CB GLN A 18 -3.651 -9.679 -2.243 1.00 0.00 C ATOM 255 CG GLN A 18 -4.767 -10.706 -2.463 1.00 0.00 C ATOM 256 CD GLN A 18 -4.200 -11.772 -3.396 1.00 0.00 C ATOM 257 OE1 GLN A 18 -3.555 -11.417 -4.466 1.00 0.00 O flip ATOM 258 NE2 GLN A 18 -4.332 -12.953 -3.162 1.00 0.00 N flip ATOM 0 H GLN A 18 -2.343 -7.621 -1.991 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.022 -8.306 -1.306 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.455 -9.153 -3.177 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.732 -10.197 -1.970 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.080 -11.146 -1.516 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.646 -10.235 -2.902 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.835 -13.254 -2.327 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.940 -13.646 -3.800 1.00 0.00 H new ATOM 267 N PHE A 19 -2.729 -9.621 0.655 1.00 0.00 N ATOM 268 CA PHE A 19 -2.611 -10.241 1.997 1.00 0.00 C ATOM 269 C PHE A 19 -2.743 -9.150 3.072 1.00 0.00 C ATOM 270 O PHE A 19 -3.341 -9.452 4.086 1.00 0.00 O ATOM 271 CB PHE A 19 -1.234 -11.016 2.111 1.00 0.00 C ATOM 272 CG PHE A 19 0.020 -10.154 2.336 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.210 -9.510 3.539 1.00 0.00 C ATOM 274 CD2 PHE A 19 0.979 -10.012 1.358 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.321 -8.740 3.771 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.099 -9.236 1.589 1.00 0.00 C ATOM 277 CZ PHE A 19 2.274 -8.600 2.788 1.00 0.00 C ATOM 0 H PHE A 19 -1.858 -9.485 0.141 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.410 -10.966 2.149 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.310 -11.729 2.932 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.091 -11.595 1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.532 -9.614 4.317 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.855 -10.509 0.407 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.448 -8.245 4.722 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.844 -9.130 0.815 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.151 -7.994 2.961 1.00 0.00 H new ATOM 287 N VAL A 20 -2.221 -7.948 2.888 1.00 0.00 N ATOM 288 CA VAL A 20 -2.387 -6.938 3.953 1.00 0.00 C ATOM 289 C VAL A 20 -3.777 -6.320 3.860 1.00 0.00 C ATOM 290 O VAL A 20 -4.505 -6.380 4.830 1.00 0.00 O ATOM 291 CB VAL A 20 -1.282 -5.867 3.802 1.00 0.00 C ATOM 292 CG1 VAL A 20 -0.545 -5.769 5.104 1.00 0.00 C ATOM 293 CG2 VAL A 20 -0.267 -6.135 2.679 1.00 0.00 C ATOM 0 H VAL A 20 -1.703 -7.645 2.063 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.292 -7.401 4.935 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.787 -4.940 3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.241 -5.018 5.022 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.239 -5.483 5.894 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.100 -6.735 5.344 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.467 -5.330 2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.240 -7.082 2.865 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.787 -6.184 1.722 1.00 0.00 H new ATOM 303 N CYS A 21 -4.132 -5.734 2.743 1.00 0.00 N ATOM 304 CA CYS A 21 -5.500 -5.137 2.629 1.00 0.00 C ATOM 305 C CYS A 21 -6.620 -6.185 2.694 1.00 0.00 C ATOM 306 O CYS A 21 -7.533 -6.081 3.494 1.00 0.00 O ATOM 307 CB CYS A 21 -5.667 -4.399 1.321 1.00 0.00 C ATOM 308 SG CYS A 21 -7.357 -3.823 1.040 1.00 0.00 S ATOM 0 H CYS A 21 -3.543 -5.643 1.915 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.584 -4.461 3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.991 -3.544 1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.372 -5.054 0.501 1.00 0.00 H new ATOM 313 N GLY A 22 -6.523 -7.169 1.838 1.00 0.00 N ATOM 314 CA GLY A 22 -7.566 -8.249 1.817 1.00 0.00 C ATOM 315 C GLY A 22 -8.538 -8.238 0.624 1.00 0.00 C ATOM 316 O GLY A 22 -8.494 -7.421 -0.281 1.00 0.00 O ATOM 0 H GLY A 22 -5.773 -7.275 1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.059 -9.214 1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.150 -8.178 2.734 1.00 0.00 H new ATOM 320 N ASP A 23 -9.417 -9.198 0.703 1.00 0.00 N ATOM 321 CA ASP A 23 -10.495 -9.469 -0.295 1.00 0.00 C ATOM 322 C ASP A 23 -11.608 -8.409 -0.286 1.00 0.00 C ATOM 323 O ASP A 23 -12.747 -8.627 0.079 1.00 0.00 O ATOM 324 CB ASP A 23 -11.059 -10.886 0.017 1.00 0.00 C ATOM 325 CG ASP A 23 -11.605 -11.025 1.458 1.00 0.00 C ATOM 326 OD1 ASP A 23 -10.864 -10.648 2.357 1.00 0.00 O ATOM 327 OD2 ASP A 23 -12.719 -11.506 1.576 1.00 0.00 O ATOM 0 H ASP A 23 -9.430 -9.856 1.482 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.076 -9.424 -1.300 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.856 -11.116 -0.690 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.273 -11.625 -0.139 1.00 0.00 H new ATOM 332 N ARG A 24 -11.213 -7.246 -0.721 1.00 0.00 N ATOM 333 CA ARG A 24 -12.144 -6.087 -0.789 1.00 0.00 C ATOM 334 C ARG A 24 -11.651 -5.256 -1.954 1.00 0.00 C ATOM 335 O ARG A 24 -12.426 -4.706 -2.713 1.00 0.00 O ATOM 336 CB ARG A 24 -12.068 -5.312 0.548 1.00 0.00 C ATOM 337 CG ARG A 24 -10.588 -5.007 0.907 1.00 0.00 C ATOM 338 CD ARG A 24 -10.519 -4.340 2.256 1.00 0.00 C ATOM 339 NE ARG A 24 -10.920 -2.934 1.972 1.00 0.00 N ATOM 340 CZ ARG A 24 -10.852 -2.027 2.892 1.00 0.00 C ATOM 341 NH1 ARG A 24 -11.818 -1.967 3.758 1.00 0.00 N ATOM 342 NH2 ARG A 24 -9.817 -1.250 2.870 1.00 0.00 N ATOM 0 H ARG A 24 -10.264 -7.047 -1.039 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.187 -6.370 -0.935 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.630 -4.381 0.470 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.530 -5.898 1.343 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.009 -5.930 0.917 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.145 -4.361 0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.192 -4.812 2.972 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.516 -4.393 2.679 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.252 -2.683 1.041 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.597 -2.622 3.699 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.797 -1.264 4.497 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.105 -1.370 2.150 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.714 -0.518 3.573 1.00 0.00 H new ATOM 356 N GLY A 25 -10.344 -5.197 -2.040 1.00 0.00 N ATOM 357 CA GLY A 25 -9.697 -4.427 -3.132 1.00 0.00 C ATOM 358 C GLY A 25 -8.661 -3.464 -2.554 1.00 0.00 C ATOM 359 O GLY A 25 -8.601 -3.283 -1.356 1.00 0.00 O ATOM 0 H GLY A 25 -9.700 -5.654 -1.394 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.218 -5.109 -3.834 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.450 -3.871 -3.691 1.00 0.00 H new ATOM 363 N PHE A 26 -7.845 -2.848 -3.367 1.00 0.00 N ATOM 364 CA PHE A 26 -6.812 -1.902 -2.824 1.00 0.00 C ATOM 365 C PHE A 26 -6.143 -1.140 -3.944 1.00 0.00 C ATOM 366 O PHE A 26 -6.030 -1.664 -5.034 1.00 0.00 O ATOM 367 CB PHE A 26 -5.774 -2.705 -2.033 1.00 0.00 C ATOM 368 CG PHE A 26 -5.610 -4.113 -2.613 1.00 0.00 C ATOM 369 CD1 PHE A 26 -4.836 -4.378 -3.717 1.00 0.00 C ATOM 370 CD2 PHE A 26 -6.270 -5.155 -1.991 1.00 0.00 C ATOM 371 CE1 PHE A 26 -4.725 -5.665 -4.188 1.00 0.00 C ATOM 372 CE2 PHE A 26 -6.166 -6.434 -2.453 1.00 0.00 C ATOM 373 CZ PHE A 26 -5.387 -6.699 -3.559 1.00 0.00 C ATOM 0 H PHE A 26 -7.844 -2.955 -4.381 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.295 -1.177 -2.169 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.816 -2.186 -2.053 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.079 -2.771 -0.989 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.314 -3.574 -4.215 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -6.880 -4.953 -1.123 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.115 -5.868 -5.056 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.691 -7.235 -1.955 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.296 -7.709 -3.930 1.00 0.00 H new ATOM 383 N TYR A 27 -5.708 0.058 -3.643 1.00 0.00 N ATOM 384 CA TYR A 27 -5.035 0.923 -4.659 1.00 0.00 C ATOM 385 C TYR A 27 -4.088 1.880 -3.892 1.00 0.00 C ATOM 386 O TYR A 27 -4.004 1.823 -2.684 1.00 0.00 O ATOM 387 CB TYR A 27 -6.076 1.802 -5.417 1.00 0.00 C ATOM 388 CG TYR A 27 -7.353 1.075 -5.911 1.00 0.00 C ATOM 389 CD1 TYR A 27 -7.330 0.278 -7.037 1.00 0.00 C ATOM 390 CD2 TYR A 27 -8.560 1.227 -5.247 1.00 0.00 C ATOM 391 CE1 TYR A 27 -8.480 -0.349 -7.492 1.00 0.00 C ATOM 392 CE2 TYR A 27 -9.706 0.601 -5.703 1.00 0.00 C ATOM 393 CZ TYR A 27 -9.680 -0.194 -6.831 1.00 0.00 C ATOM 394 OH TYR A 27 -10.824 -0.815 -7.299 1.00 0.00 O ATOM 0 H TYR A 27 -5.793 0.480 -2.718 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.507 0.295 -5.377 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.378 2.618 -4.761 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.582 2.252 -6.279 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.402 0.140 -7.572 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.606 1.843 -4.361 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.435 -0.967 -8.376 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.635 0.736 -5.169 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.578 -0.598 -6.711 1.00 0.00 H new ATOM 635 N ILE A 42 1.016 0.793 -4.909 1.00 0.00 N ATOM 636 CA ILE A 42 2.238 1.217 -4.161 1.00 0.00 C ATOM 637 C ILE A 42 3.279 1.721 -5.186 1.00 0.00 C ATOM 638 O ILE A 42 3.736 2.844 -5.295 1.00 0.00 O ATOM 639 CB ILE A 42 2.822 0.006 -3.404 1.00 0.00 C ATOM 640 CG1 ILE A 42 2.107 -1.339 -3.651 1.00 0.00 C ATOM 641 CG2 ILE A 42 2.767 0.282 -1.945 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.687 -1.311 -3.125 1.00 0.00 C ATOM 0 HA ILE A 42 1.990 2.003 -3.448 1.00 0.00 H new ATOM 0 HB ILE A 42 3.836 -0.108 -3.786 1.00 0.00 H new ATOM 0 HG12 ILE A 42 2.097 -1.558 -4.719 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.661 -2.143 -3.166 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.177 -0.567 -1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.352 1.174 -1.721 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.732 0.442 -1.644 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.210 -2.273 -3.314 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.700 -1.117 -2.052 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.128 -0.523 -3.629 1.00 0.00 H new ATOM 654 N VAL A 43 3.595 0.693 -5.913 1.00 0.00 N ATOM 655 CA VAL A 43 4.567 0.699 -7.036 1.00 0.00 C ATOM 656 C VAL A 43 5.776 1.559 -6.755 1.00 0.00 C ATOM 657 O VAL A 43 6.654 1.105 -6.058 1.00 0.00 O ATOM 658 CB VAL A 43 3.827 1.159 -8.327 1.00 0.00 C ATOM 659 CG1 VAL A 43 2.917 -0.008 -8.687 1.00 0.00 C ATOM 660 CG2 VAL A 43 2.921 2.408 -8.135 1.00 0.00 C ATOM 0 H VAL A 43 3.182 -0.226 -5.757 1.00 0.00 H new ATOM 0 HA VAL A 43 4.953 -0.312 -7.169 1.00 0.00 H new ATOM 0 HB VAL A 43 4.568 1.430 -9.079 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.356 0.233 -9.590 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.520 -0.899 -8.862 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.223 -0.195 -7.867 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.444 2.660 -9.082 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.156 2.191 -7.389 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.527 3.249 -7.799 1.00 0.00 H new ATOM 670 N GLU A 44 5.860 2.752 -7.250 1.00 0.00 N ATOM 671 CA GLU A 44 7.065 3.556 -6.949 1.00 0.00 C ATOM 672 C GLU A 44 7.478 3.497 -5.465 1.00 0.00 C ATOM 673 O GLU A 44 8.653 3.559 -5.172 1.00 0.00 O ATOM 674 CB GLU A 44 6.727 4.945 -7.448 1.00 0.00 C ATOM 675 CG GLU A 44 6.714 4.806 -8.996 1.00 0.00 C ATOM 676 CD GLU A 44 5.562 5.621 -9.576 1.00 0.00 C ATOM 677 OE1 GLU A 44 5.640 6.834 -9.618 1.00 0.00 O ATOM 678 OE2 GLU A 44 4.594 4.994 -9.969 1.00 0.00 O ATOM 0 H GLU A 44 5.160 3.201 -7.841 1.00 0.00 H new ATOM 0 HA GLU A 44 7.954 3.168 -7.445 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.760 5.279 -7.071 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.466 5.676 -7.121 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.661 5.152 -9.410 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.608 3.758 -9.276 1.00 0.00 H new ATOM 685 N GLU A 45 6.557 3.368 -4.548 1.00 0.00 N ATOM 686 CA GLU A 45 7.016 3.310 -3.125 1.00 0.00 C ATOM 687 C GLU A 45 7.431 1.863 -2.738 1.00 0.00 C ATOM 688 O GLU A 45 8.468 1.693 -2.127 1.00 0.00 O ATOM 689 CB GLU A 45 5.878 3.823 -2.229 1.00 0.00 C ATOM 690 CG GLU A 45 4.774 2.868 -2.276 1.00 0.00 C ATOM 691 CD GLU A 45 3.551 3.480 -1.594 1.00 0.00 C ATOM 692 OE1 GLU A 45 2.969 4.317 -2.264 1.00 0.00 O ATOM 693 OE2 GLU A 45 3.282 3.083 -0.473 1.00 0.00 O ATOM 0 H GLU A 45 5.552 3.303 -4.707 1.00 0.00 H new ATOM 0 HA GLU A 45 7.896 3.939 -2.991 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.230 3.943 -1.204 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.543 4.803 -2.568 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.540 2.615 -3.310 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.058 1.941 -1.777 1.00 0.00 H new ATOM 700 N CYS A 46 6.674 0.838 -3.059 1.00 0.00 N ATOM 701 CA CYS A 46 7.156 -0.517 -2.647 1.00 0.00 C ATOM 702 C CYS A 46 7.987 -1.062 -3.806 1.00 0.00 C ATOM 703 O CYS A 46 9.067 -1.578 -3.614 1.00 0.00 O ATOM 704 CB CYS A 46 5.922 -1.386 -2.308 1.00 0.00 C ATOM 705 SG CYS A 46 5.909 -2.223 -0.699 1.00 0.00 S ATOM 0 H CYS A 46 5.788 0.875 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 46 7.785 -0.503 -1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.037 -0.752 -2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.821 -2.145 -3.084 1.00 0.00 H new ATOM 710 N CYS A 47 7.482 -0.926 -5.007 1.00 0.00 N ATOM 711 CA CYS A 47 8.289 -1.449 -6.142 1.00 0.00 C ATOM 712 C CYS A 47 9.624 -0.644 -6.154 1.00 0.00 C ATOM 713 O CYS A 47 10.671 -1.260 -6.104 1.00 0.00 O ATOM 714 CB CYS A 47 7.628 -1.262 -7.538 1.00 0.00 C ATOM 715 SG CYS A 47 8.663 -1.910 -8.877 1.00 0.00 S ATOM 0 H CYS A 47 6.588 -0.496 -5.242 1.00 0.00 H new ATOM 0 HA CYS A 47 8.409 -2.521 -5.988 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.662 -1.766 -7.551 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.437 -0.203 -7.709 1.00 0.00 H new ATOM 720 N PHE A 48 9.600 0.682 -6.222 1.00 0.00 N ATOM 721 CA PHE A 48 10.842 1.459 -6.233 1.00 0.00 C ATOM 722 C PHE A 48 11.367 1.963 -4.856 1.00 0.00 C ATOM 723 O PHE A 48 12.576 1.998 -4.730 1.00 0.00 O ATOM 724 CB PHE A 48 10.571 2.606 -7.169 1.00 0.00 C ATOM 725 CG PHE A 48 10.518 2.229 -8.656 1.00 0.00 C ATOM 726 CD1 PHE A 48 9.468 1.477 -9.133 1.00 0.00 C ATOM 727 CD2 PHE A 48 11.497 2.641 -9.536 1.00 0.00 C ATOM 728 CE1 PHE A 48 9.383 1.135 -10.461 1.00 0.00 C ATOM 729 CE2 PHE A 48 11.420 2.302 -10.872 1.00 0.00 C ATOM 730 CZ PHE A 48 10.363 1.547 -11.339 1.00 0.00 C ATOM 0 H PHE A 48 8.747 1.240 -6.270 1.00 0.00 H new ATOM 0 HA PHE A 48 11.655 0.806 -6.550 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.622 3.066 -6.892 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.344 3.361 -7.028 1.00 0.00 H new ATOM 0 HD1 PHE A 48 8.697 1.150 -8.451 1.00 0.00 H new ATOM 0 HD2 PHE A 48 12.328 3.231 -9.178 1.00 0.00 H new ATOM 0 HE1 PHE A 48 8.551 0.545 -10.816 1.00 0.00 H new ATOM 0 HE2 PHE A 48 12.190 2.629 -11.555 1.00 0.00 H new ATOM 0 HZ PHE A 48 10.304 1.281 -12.384 1.00 0.00 H new ATOM 740 N ARG A 49 10.578 2.349 -3.868 1.00 0.00 N ATOM 741 CA ARG A 49 11.270 2.807 -2.597 1.00 0.00 C ATOM 742 C ARG A 49 11.515 1.610 -1.649 1.00 0.00 C ATOM 743 O ARG A 49 11.682 0.499 -2.109 1.00 0.00 O ATOM 744 CB ARG A 49 10.398 3.921 -1.889 1.00 0.00 C ATOM 745 CG ARG A 49 10.272 5.130 -2.843 1.00 0.00 C ATOM 746 CD ARG A 49 9.343 6.214 -2.244 1.00 0.00 C ATOM 747 NE ARG A 49 9.933 6.762 -0.979 1.00 0.00 N ATOM 748 CZ ARG A 49 11.003 7.489 -1.022 1.00 0.00 C ATOM 749 NH1 ARG A 49 10.868 8.745 -1.328 1.00 0.00 N ATOM 750 NH2 ARG A 49 12.128 6.902 -0.754 1.00 0.00 N ATOM 0 H ARG A 49 9.558 2.370 -3.874 1.00 0.00 H new ATOM 0 HA ARG A 49 12.241 3.232 -2.852 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.411 3.529 -1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 49 10.863 4.226 -0.951 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.258 5.554 -3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.879 4.800 -3.805 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.199 7.019 -2.965 1.00 0.00 H new ATOM 0 HD3 ARG A 49 8.360 5.789 -2.041 1.00 0.00 H new ATOM 0 HE ARG A 49 9.490 6.561 -0.082 1.00 0.00 H new ATOM 0 HH11 ARG A 49 9.942 9.125 -1.524 1.00 0.00 H new ATOM 0 HH12 ARG A 49 11.688 9.350 -1.372 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.142 5.909 -0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 49 12.998 7.434 -0.775 1.00 0.00 H new ATOM 764 N SER A 50 11.547 1.852 -0.361 1.00 0.00 N ATOM 765 CA SER A 50 11.781 0.757 0.637 1.00 0.00 C ATOM 766 C SER A 50 10.489 -0.030 0.925 1.00 0.00 C ATOM 767 O SER A 50 10.367 -1.170 0.529 1.00 0.00 O ATOM 768 CB SER A 50 12.329 1.395 1.945 1.00 0.00 C ATOM 769 OG SER A 50 13.010 2.569 1.503 1.00 0.00 O ATOM 0 H SER A 50 11.419 2.777 0.049 1.00 0.00 H new ATOM 0 HA SER A 50 12.503 0.050 0.229 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.523 1.639 2.637 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.003 0.716 2.467 1.00 0.00 H new ATOM 0 HG SER A 50 13.389 3.038 2.276 1.00 0.00 H new ATOM 775 N CYS A 51 9.560 0.604 1.609 1.00 0.00 N ATOM 776 CA CYS A 51 8.244 -0.050 1.959 1.00 0.00 C ATOM 777 C CYS A 51 8.454 -1.451 2.593 1.00 0.00 C ATOM 778 O CYS A 51 9.310 -1.558 3.448 1.00 0.00 O ATOM 779 CB CYS A 51 7.447 -0.108 0.654 1.00 0.00 C ATOM 780 SG CYS A 51 5.734 -0.687 0.603 1.00 0.00 S ATOM 0 H CYS A 51 9.656 1.562 1.946 1.00 0.00 H new ATOM 0 HA CYS A 51 7.701 0.518 2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.451 0.900 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.013 -0.738 -0.032 1.00 0.00 H new ATOM 785 N ASP A 52 7.669 -2.423 2.158 1.00 0.00 N ATOM 786 CA ASP A 52 7.658 -3.885 2.594 1.00 0.00 C ATOM 787 C ASP A 52 6.271 -4.261 3.173 1.00 0.00 C ATOM 788 O ASP A 52 5.608 -5.179 2.719 1.00 0.00 O ATOM 789 CB ASP A 52 8.750 -4.173 3.691 1.00 0.00 C ATOM 790 CG ASP A 52 8.771 -5.654 4.058 1.00 0.00 C ATOM 791 OD1 ASP A 52 7.755 -6.076 4.579 1.00 0.00 O ATOM 792 OD2 ASP A 52 9.760 -6.338 3.828 1.00 0.00 O ATOM 0 H ASP A 52 6.963 -2.242 1.445 1.00 0.00 H new ATOM 0 HA ASP A 52 7.877 -4.485 1.711 1.00 0.00 H new ATOM 0 HB2 ASP A 52 9.730 -3.871 3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.545 -3.576 4.580 1.00 0.00 H new ATOM 797 N LEU A 53 5.889 -3.522 4.178 1.00 0.00 N ATOM 798 CA LEU A 53 4.574 -3.713 4.877 1.00 0.00 C ATOM 799 C LEU A 53 4.148 -2.276 5.215 1.00 0.00 C ATOM 800 O LEU A 53 4.447 -1.399 4.425 1.00 0.00 O ATOM 801 CB LEU A 53 4.816 -4.607 6.145 1.00 0.00 C ATOM 802 CG LEU A 53 3.815 -5.820 6.210 1.00 0.00 C ATOM 803 CD1 LEU A 53 2.361 -5.352 6.365 1.00 0.00 C ATOM 804 CD2 LEU A 53 3.865 -6.675 4.933 1.00 0.00 C ATOM 0 H LEU A 53 6.453 -2.763 4.561 1.00 0.00 H new ATOM 0 HA LEU A 53 3.801 -4.220 4.300 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.840 -4.982 6.135 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.708 -3.999 7.043 1.00 0.00 H new ATOM 0 HG LEU A 53 4.128 -6.403 7.076 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.702 -6.219 6.406 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.260 -4.776 7.285 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.087 -4.728 5.514 1.00 0.00 H new ATOM 0 HD21 LEU A 53 3.159 -7.501 5.020 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.600 -6.060 4.073 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.872 -7.071 4.799 1.00 0.00 H new ATOM 816 N ALA A 54 3.481 -2.024 6.315 1.00 0.00 N ATOM 817 CA ALA A 54 3.041 -0.633 6.702 1.00 0.00 C ATOM 818 C ALA A 54 2.148 0.081 5.676 1.00 0.00 C ATOM 819 O ALA A 54 0.969 0.297 5.896 1.00 0.00 O ATOM 820 CB ALA A 54 4.310 0.218 6.977 1.00 0.00 C ATOM 0 H ALA A 54 3.212 -2.744 6.986 1.00 0.00 H new ATOM 0 HA ALA A 54 2.415 -0.741 7.588 1.00 0.00 H new ATOM 0 HB1 ALA A 54 4.016 1.229 7.259 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.882 -0.233 7.788 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.924 0.256 6.077 1.00 0.00 H new ATOM 826 N LEU A 55 2.755 0.432 4.575 1.00 0.00 N ATOM 827 CA LEU A 55 2.116 1.124 3.458 1.00 0.00 C ATOM 828 C LEU A 55 1.028 0.223 2.870 1.00 0.00 C ATOM 829 O LEU A 55 -0.104 0.625 2.672 1.00 0.00 O ATOM 830 CB LEU A 55 3.298 1.422 2.553 1.00 0.00 C ATOM 831 CG LEU A 55 4.131 2.642 3.069 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.422 2.749 2.244 1.00 0.00 C ATOM 833 CD2 LEU A 55 3.365 3.960 2.834 1.00 0.00 C ATOM 0 H LEU A 55 3.744 0.243 4.413 1.00 0.00 H new ATOM 0 HA LEU A 55 1.579 2.045 3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.940 0.543 2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.941 1.626 1.544 1.00 0.00 H new ATOM 0 HG LEU A 55 4.327 2.492 4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.010 3.597 2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.003 1.833 2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.171 2.893 1.193 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.960 4.797 3.199 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.177 4.086 1.768 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.416 3.929 3.369 1.00 0.00 H new ATOM 845 N LEU A 56 1.403 -0.999 2.611 1.00 0.00 N ATOM 846 CA LEU A 56 0.393 -1.938 2.037 1.00 0.00 C ATOM 847 C LEU A 56 -0.800 -2.144 2.971 1.00 0.00 C ATOM 848 O LEU A 56 -1.908 -2.387 2.523 1.00 0.00 O ATOM 849 CB LEU A 56 0.973 -3.309 1.799 1.00 0.00 C ATOM 850 CG LEU A 56 2.202 -3.381 0.871 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.232 -2.268 -0.142 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.507 -3.457 1.641 1.00 0.00 C ATOM 0 H LEU A 56 2.336 -1.382 2.765 1.00 0.00 H new ATOM 0 HA LEU A 56 0.080 -1.474 1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.248 -3.736 2.764 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.191 -3.943 1.381 1.00 0.00 H new ATOM 0 HG LEU A 56 2.097 -4.314 0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.119 -2.369 -0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.340 -2.320 -0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.259 -1.308 0.373 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.341 -3.506 0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.612 -2.572 2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.508 -4.348 2.269 1.00 0.00 H new ATOM 864 N GLU A 57 -0.521 -2.046 4.244 1.00 0.00 N ATOM 865 CA GLU A 57 -1.591 -2.231 5.255 1.00 0.00 C ATOM 866 C GLU A 57 -2.653 -1.151 4.989 1.00 0.00 C ATOM 867 O GLU A 57 -3.836 -1.401 4.854 1.00 0.00 O ATOM 868 CB GLU A 57 -1.021 -2.034 6.674 1.00 0.00 C ATOM 869 CG GLU A 57 0.256 -2.879 6.888 1.00 0.00 C ATOM 870 CD GLU A 57 0.782 -2.738 8.324 1.00 0.00 C ATOM 871 OE1 GLU A 57 -0.027 -2.560 9.219 1.00 0.00 O ATOM 872 OE2 GLU A 57 1.994 -2.823 8.438 1.00 0.00 O ATOM 0 H GLU A 57 0.404 -1.845 4.623 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.012 -3.234 5.186 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.793 -0.980 6.834 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.773 -2.313 7.412 1.00 0.00 H new ATOM 0 HG2 GLU A 57 0.041 -3.927 6.678 1.00 0.00 H new ATOM 0 HG3 GLU A 57 1.026 -2.564 6.184 1.00 0.00 H new ATOM 879 N THR A 58 -2.144 0.048 4.916 1.00 0.00 N ATOM 880 CA THR A 58 -3.020 1.223 4.668 1.00 0.00 C ATOM 881 C THR A 58 -3.453 1.350 3.181 1.00 0.00 C ATOM 882 O THR A 58 -4.492 1.919 2.906 1.00 0.00 O ATOM 883 CB THR A 58 -2.202 2.443 5.240 1.00 0.00 C ATOM 884 OG1 THR A 58 -2.931 3.634 4.989 1.00 0.00 O ATOM 885 CG2 THR A 58 -0.853 2.657 4.555 1.00 0.00 C ATOM 0 H THR A 58 -1.152 0.263 5.018 1.00 0.00 H new ATOM 0 HA THR A 58 -3.987 1.147 5.166 1.00 0.00 H new ATOM 0 HB THR A 58 -2.042 2.223 6.296 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.434 4.402 5.341 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.349 3.514 5.003 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.236 1.767 4.680 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.010 2.843 3.493 1.00 0.00 H new ATOM 893 N TYR A 59 -2.707 0.821 2.233 1.00 0.00 N ATOM 894 CA TYR A 59 -3.150 0.962 0.790 1.00 0.00 C ATOM 895 C TYR A 59 -4.398 0.144 0.413 1.00 0.00 C ATOM 896 O TYR A 59 -4.734 -0.059 -0.738 1.00 0.00 O ATOM 897 CB TYR A 59 -1.917 0.612 -0.107 1.00 0.00 C ATOM 898 CG TYR A 59 -1.157 1.931 -0.398 1.00 0.00 C ATOM 899 CD1 TYR A 59 -1.053 2.912 0.575 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.590 2.176 -1.639 1.00 0.00 C ATOM 901 CE1 TYR A 59 -0.410 4.097 0.318 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.061 3.377 -1.888 1.00 0.00 C ATOM 903 CZ TYR A 59 0.147 4.334 -0.901 1.00 0.00 C ATOM 904 OH TYR A 59 0.793 5.533 -1.091 1.00 0.00 O ATOM 0 H TYR A 59 -1.836 0.312 2.382 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.476 1.989 0.628 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -1.266 -0.101 0.399 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.241 0.144 -1.037 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -1.484 2.742 1.550 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -0.655 1.429 -2.416 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -0.345 4.849 1.091 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.501 3.561 -2.857 1.00 0.00 H new ATOM 0 HH TYR A 59 1.658 5.374 -1.523 1.00 0.00 H new ATOM 914 N CYS A 60 -5.055 -0.328 1.429 1.00 0.00 N ATOM 915 CA CYS A 60 -6.291 -1.123 1.311 1.00 0.00 C ATOM 916 C CYS A 60 -7.472 -0.310 0.711 1.00 0.00 C ATOM 917 O CYS A 60 -7.526 0.893 0.863 1.00 0.00 O ATOM 918 CB CYS A 60 -6.591 -1.607 2.716 1.00 0.00 C ATOM 919 SG CYS A 60 -7.762 -2.965 2.818 1.00 0.00 S ATOM 0 H CYS A 60 -4.760 -0.181 2.394 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.158 -1.953 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.657 -1.917 3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -6.977 -0.770 3.298 1.00 0.00 H new ATOM 924 N ALA A 61 -8.408 -0.948 0.044 1.00 0.00 N ATOM 925 CA ALA A 61 -9.563 -0.165 -0.543 1.00 0.00 C ATOM 926 C ALA A 61 -10.886 -0.926 -0.532 1.00 0.00 C ATOM 927 O ALA A 61 -10.921 -2.134 -0.608 1.00 0.00 O ATOM 928 CB ALA A 61 -9.279 0.199 -1.996 1.00 0.00 C ATOM 0 H ALA A 61 -8.430 -1.954 -0.121 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.657 0.717 0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -10.120 0.761 -2.401 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -8.376 0.808 -2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -9.137 -0.712 -2.578 1.00 0.00 H new