USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 291 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 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -178:sc= -0.624 (180deg=-0.63) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.676 -17.546 -12.414 1.00 0.00 N ATOM 125 CA GLY A 9 -0.172 -17.199 -13.736 1.00 0.00 C ATOM 126 C GLY A 9 1.283 -16.757 -13.674 1.00 0.00 C ATOM 127 O GLY A 9 2.070 -17.046 -14.577 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.265 -18.058 -14.400 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.779 -16.400 -14.161 1.00 0.00 H new ATOM 131 N LEU A 10 1.625 -16.048 -12.606 1.00 0.00 N ATOM 132 CA LEU A 10 2.985 -15.555 -12.426 1.00 0.00 C ATOM 133 C LEU A 10 3.969 -16.717 -12.311 1.00 0.00 C ATOM 134 O LEU A 10 5.066 -16.658 -12.858 1.00 0.00 O ATOM 135 CB LEU A 10 3.057 -14.666 -11.179 1.00 0.00 C ATOM 136 CG LEU A 10 4.481 -14.065 -11.018 1.00 0.00 C ATOM 137 CD1 LEU A 10 4.381 -12.626 -10.499 1.00 0.00 C ATOM 138 CD2 LEU A 10 5.311 -14.890 -10.017 1.00 0.00 C ATOM 0 H LEU A 10 0.982 -15.802 -11.853 1.00 0.00 H new ATOM 0 HA LEU A 10 3.260 -14.963 -13.299 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.324 -13.863 -11.255 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.800 -15.249 -10.295 1.00 0.00 H new ATOM 0 HG LEU A 10 4.969 -14.083 -11.993 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.382 -12.209 -10.388 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.813 -12.022 -11.207 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.877 -12.622 -9.533 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.304 -14.452 -9.920 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.817 -14.888 -9.046 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.401 -15.915 -10.376 1.00 0.00 H new ATOM 150 N ILE A 11 3.575 -17.769 -11.600 1.00 0.00 N ATOM 151 CA ILE A 11 4.437 -18.930 -11.426 1.00 0.00 C ATOM 152 C ILE A 11 4.773 -19.542 -12.778 1.00 0.00 C ATOM 153 O ILE A 11 5.921 -19.871 -13.029 1.00 0.00 O ATOM 154 CB ILE A 11 3.724 -19.960 -10.526 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.852 -19.557 -9.048 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.329 -21.358 -10.716 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.504 -18.077 -8.866 1.00 0.00 C ATOM 0 H ILE A 11 2.669 -17.840 -11.138 1.00 0.00 H new ATOM 0 HA ILE A 11 5.369 -18.625 -10.951 1.00 0.00 H new ATOM 0 HB ILE A 11 2.672 -19.982 -10.811 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.189 -20.171 -8.438 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.868 -19.744 -8.700 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.812 -22.069 -10.072 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.219 -21.664 -11.756 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.387 -21.335 -10.455 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.599 -17.807 -7.814 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.185 -17.467 -9.460 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.480 -17.901 -9.194 1.00 0.00 H new ATOM 169 N LEU A 12 3.784 -19.685 -13.646 1.00 0.00 N ATOM 170 CA LEU A 12 4.031 -20.268 -14.953 1.00 0.00 C ATOM 171 C LEU A 12 5.073 -19.444 -15.692 1.00 0.00 C ATOM 172 O LEU A 12 6.011 -19.993 -16.257 1.00 0.00 O ATOM 173 CB LEU A 12 2.732 -20.294 -15.751 1.00 0.00 C ATOM 174 CG LEU A 12 2.935 -21.021 -17.087 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.248 -22.511 -16.842 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.656 -20.886 -17.919 1.00 0.00 C ATOM 0 H LEU A 12 2.817 -19.410 -13.473 1.00 0.00 H new ATOM 0 HA LEU A 12 4.401 -21.286 -14.833 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.954 -20.793 -15.174 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.390 -19.275 -15.933 1.00 0.00 H new ATOM 0 HG LEU A 12 3.775 -20.577 -17.621 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.390 -23.015 -17.798 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.157 -22.599 -16.247 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.419 -22.974 -16.307 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.786 -21.399 -18.872 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.821 -21.332 -17.378 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.449 -19.831 -18.100 1.00 0.00 H new ATOM 188 N ILE A 13 4.921 -18.126 -15.644 1.00 0.00 N ATOM 189 CA ILE A 13 5.876 -17.222 -16.279 1.00 0.00 C ATOM 190 C ILE A 13 7.221 -17.303 -15.580 1.00 0.00 C ATOM 191 O ILE A 13 8.272 -17.278 -16.220 1.00 0.00 O ATOM 192 CB ILE A 13 5.351 -15.775 -16.223 1.00 0.00 C ATOM 193 CG1 ILE A 13 4.309 -15.568 -17.329 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.509 -14.778 -16.402 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.579 -14.242 -17.112 1.00 0.00 C ATOM 0 H ILE A 13 4.147 -17.658 -15.173 1.00 0.00 H new ATOM 0 HA ILE A 13 5.998 -17.520 -17.320 1.00 0.00 H new ATOM 0 HB ILE A 13 4.890 -15.601 -15.251 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.795 -15.570 -18.304 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.595 -16.391 -17.327 1.00 0.00 H new ATOM 0 HG21 ILE A 13 6.122 -13.760 -16.360 1.00 0.00 H new ATOM 0 HG22 ILE A 13 7.239 -14.922 -15.606 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.987 -14.945 -17.367 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.840 -14.100 -17.901 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.078 -14.256 -16.144 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.298 -13.423 -17.137 1.00 0.00 H new ATOM 207 N PHE A 14 7.177 -17.351 -14.264 1.00 0.00 N ATOM 208 CA PHE A 14 8.391 -17.374 -13.486 1.00 0.00 C ATOM 209 C PHE A 14 9.254 -18.558 -13.898 1.00 0.00 C ATOM 210 O PHE A 14 10.471 -18.439 -14.033 1.00 0.00 O ATOM 211 CB PHE A 14 8.036 -17.452 -12.003 1.00 0.00 C ATOM 212 CG PHE A 14 9.162 -16.893 -11.158 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.515 -15.543 -11.275 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.850 -17.721 -10.264 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.555 -15.021 -10.500 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.892 -17.199 -9.488 1.00 0.00 C ATOM 217 CZ PHE A 14 11.245 -15.849 -9.607 1.00 0.00 C ATOM 0 H PHE A 14 6.317 -17.375 -13.716 1.00 0.00 H new ATOM 0 HA PHE A 14 8.960 -16.462 -13.667 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.119 -16.894 -11.813 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.843 -18.488 -11.723 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.983 -14.904 -11.965 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.577 -18.762 -10.173 1.00 0.00 H new ATOM 0 HE1 PHE A 14 10.826 -13.979 -10.590 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.423 -17.837 -8.798 1.00 0.00 H new ATOM 0 HZ PHE A 14 12.050 -15.447 -9.010 1.00 0.00 H new ATOM 227 N VAL A 15 8.608 -19.694 -14.104 1.00 0.00 N ATOM 228 CA VAL A 15 9.311 -20.904 -14.507 1.00 0.00 C ATOM 229 C VAL A 15 10.080 -20.657 -15.794 1.00 0.00 C ATOM 230 O VAL A 15 11.223 -21.086 -15.937 1.00 0.00 O ATOM 231 CB VAL A 15 8.312 -22.041 -14.727 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.083 -23.357 -14.878 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.330 -22.123 -13.529 1.00 0.00 C ATOM 0 H VAL A 15 7.599 -19.805 -13.999 1.00 0.00 H new ATOM 0 HA VAL A 15 10.008 -21.181 -13.716 1.00 0.00 H new ATOM 0 HB VAL A 15 7.733 -21.855 -15.632 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.380 -24.175 -15.035 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.757 -23.288 -15.732 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.662 -23.545 -13.974 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.622 -22.935 -13.694 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.889 -22.310 -12.612 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.788 -21.182 -13.438 1.00 0.00 H new ATOM 243 N ILE A 16 9.444 -19.958 -16.723 1.00 0.00 N ATOM 244 CA ILE A 16 10.086 -19.654 -18.003 1.00 0.00 C ATOM 245 C ILE A 16 11.436 -19.004 -17.756 1.00 0.00 C ATOM 246 O ILE A 16 12.379 -19.206 -18.511 1.00 0.00 O ATOM 247 CB ILE A 16 9.218 -18.711 -18.828 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.797 -19.266 -18.892 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.792 -18.575 -20.239 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.795 -20.704 -19.429 1.00 0.00 C ATOM 0 H ILE A 16 8.497 -19.593 -16.622 1.00 0.00 H new ATOM 0 HA ILE A 16 10.218 -20.585 -18.553 1.00 0.00 H new ATOM 0 HB ILE A 16 9.202 -17.726 -18.361 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.348 -19.244 -17.899 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.183 -18.633 -19.533 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.166 -17.900 -20.823 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.804 -18.175 -20.183 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.815 -19.554 -20.718 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.772 -21.077 -19.465 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.222 -20.719 -20.432 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.390 -21.339 -18.772 1.00 0.00 H new ATOM 262 N ALA A 17 11.509 -18.228 -16.691 1.00 0.00 N ATOM 263 CA ALA A 17 12.749 -17.555 -16.319 1.00 0.00 C ATOM 264 C ALA A 17 13.720 -18.552 -15.676 1.00 0.00 C ATOM 265 O ALA A 17 14.925 -18.473 -15.864 1.00 0.00 O ATOM 266 CB ALA A 17 12.431 -16.406 -15.347 1.00 0.00 C ATOM 0 H ALA A 17 10.725 -18.045 -16.064 1.00 0.00 H new ATOM 0 HA ALA A 17 13.223 -17.146 -17.211 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.355 -15.900 -15.067 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.761 -15.695 -15.831 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.951 -16.807 -14.454 1.00 0.00 H new ATOM 272 N LEU A 18 13.178 -19.477 -14.902 1.00 0.00 N ATOM 273 CA LEU A 18 13.985 -20.470 -14.213 1.00 0.00 C ATOM 274 C LEU A 18 14.702 -21.387 -15.185 1.00 0.00 C ATOM 275 O LEU A 18 15.866 -21.730 -14.978 1.00 0.00 O ATOM 276 CB LEU A 18 13.079 -21.297 -13.299 1.00 0.00 C ATOM 277 CG LEU A 18 12.415 -20.436 -12.199 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.010 -21.335 -11.044 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.360 -19.368 -11.670 1.00 0.00 C ATOM 0 H LEU A 18 12.175 -19.561 -14.734 1.00 0.00 H new ATOM 0 HA LEU A 18 14.745 -19.950 -13.630 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.306 -21.779 -13.897 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.663 -22.091 -12.833 1.00 0.00 H new ATOM 0 HG LEU A 18 11.548 -19.942 -12.638 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.541 -20.736 -10.264 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.304 -22.087 -11.398 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.894 -21.829 -10.640 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.856 -18.785 -10.899 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.244 -19.843 -11.245 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.658 -18.710 -12.486 1.00 0.00 H new ATOM 291 N ILE A 19 14.019 -21.788 -16.235 1.00 0.00 N ATOM 292 CA ILE A 19 14.639 -22.673 -17.204 1.00 0.00 C ATOM 293 C ILE A 19 15.865 -22.004 -17.822 1.00 0.00 C ATOM 294 O ILE A 19 16.905 -22.640 -17.996 1.00 0.00 O ATOM 295 CB ILE A 19 13.619 -23.070 -18.277 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.314 -23.778 -19.442 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.897 -21.831 -18.784 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.255 -24.395 -20.360 1.00 0.00 C ATOM 0 H ILE A 19 13.055 -21.524 -16.440 1.00 0.00 H new ATOM 0 HA ILE A 19 14.973 -23.581 -16.701 1.00 0.00 H new ATOM 0 HB ILE A 19 12.896 -23.755 -17.835 1.00 0.00 H new ATOM 0 HG12 ILE A 19 14.928 -23.070 -19.999 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.982 -24.553 -19.066 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.173 -22.118 -19.547 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.379 -21.347 -17.956 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.621 -21.138 -19.214 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.745 -24.901 -21.192 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.660 -25.115 -19.797 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.605 -23.609 -20.745 1.00 0.00 H new ATOM 310 N ILE A 20 15.747 -20.718 -18.134 1.00 0.00 N ATOM 311 CA ILE A 20 16.863 -19.973 -18.710 1.00 0.00 C ATOM 312 C ILE A 20 17.830 -19.511 -17.616 1.00 0.00 C ATOM 313 O ILE A 20 19.044 -19.514 -17.817 1.00 0.00 O ATOM 314 CB ILE A 20 16.345 -18.772 -19.514 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.537 -17.916 -20.035 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.403 -17.949 -18.643 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.751 -16.666 -19.173 1.00 0.00 C ATOM 0 H ILE A 20 14.896 -20.172 -17.999 1.00 0.00 H new ATOM 0 HA ILE A 20 17.405 -20.635 -19.385 1.00 0.00 H new ATOM 0 HB ILE A 20 15.790 -19.124 -20.384 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.446 -18.518 -20.036 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.350 -17.620 -21.067 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.034 -17.096 -19.212 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.562 -18.568 -18.331 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.939 -17.594 -17.763 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.591 -16.093 -19.566 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.851 -16.052 -19.193 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.964 -16.964 -18.146 1.00 0.00 H new ATOM 329 N PHE A 21 17.292 -19.115 -16.452 1.00 0.00 N ATOM 330 CA PHE A 21 18.133 -18.659 -15.344 1.00 0.00 C ATOM 331 C PHE A 21 18.399 -19.797 -14.355 1.00 0.00 C ATOM 332 O PHE A 21 19.505 -20.331 -14.313 1.00 0.00 O ATOM 333 CB PHE A 21 17.488 -17.472 -14.623 1.00 0.00 C ATOM 334 CG PHE A 21 17.449 -16.281 -15.562 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.644 -15.703 -16.021 1.00 0.00 C ATOM 336 CD2 PHE A 21 16.219 -15.763 -15.987 1.00 0.00 C ATOM 337 CE1 PHE A 21 18.602 -14.614 -16.901 1.00 0.00 C ATOM 338 CE2 PHE A 21 16.180 -14.673 -16.863 1.00 0.00 C ATOM 339 CZ PHE A 21 17.371 -14.101 -17.322 1.00 0.00 C ATOM 0 H PHE A 21 16.291 -19.102 -16.258 1.00 0.00 H new ATOM 0 HA PHE A 21 19.086 -18.335 -15.761 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.479 -17.731 -14.302 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.055 -17.224 -13.725 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.595 -16.098 -15.696 1.00 0.00 H new ATOM 0 HD2 PHE A 21 15.298 -16.206 -15.637 1.00 0.00 H new ATOM 0 HE1 PHE A 21 19.521 -14.170 -17.255 1.00 0.00 H new ATOM 0 HE2 PHE A 21 15.230 -14.273 -17.185 1.00 0.00 H new ATOM 0 HZ PHE A 21 17.340 -13.263 -18.002 1.00 0.00 H new ATOM 349 N GLY A 22 17.383 -20.179 -13.565 1.00 0.00 N ATOM 350 CA GLY A 22 17.539 -21.267 -12.596 1.00 0.00 C ATOM 351 C GLY A 22 17.224 -20.782 -11.175 1.00 0.00 C ATOM 352 O GLY A 22 17.553 -19.651 -10.819 1.00 0.00 O ATOM 0 H GLY A 22 16.456 -19.754 -13.580 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.876 -22.091 -12.859 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.558 -21.652 -12.636 1.00 0.00 H new ATOM 356 N PRO A 23 16.602 -21.605 -10.360 1.00 0.00 N ATOM 357 CA PRO A 23 16.248 -21.234 -8.955 1.00 0.00 C ATOM 358 C PRO A 23 17.477 -21.167 -8.047 1.00 0.00 C ATOM 359 O PRO A 23 17.398 -20.680 -6.920 1.00 0.00 O ATOM 360 CB PRO A 23 15.286 -22.347 -8.524 1.00 0.00 C ATOM 361 CG PRO A 23 15.713 -23.526 -9.326 1.00 0.00 C ATOM 362 CD PRO A 23 16.160 -22.976 -10.674 1.00 0.00 C ATOM 0 HA PRO A 23 15.807 -20.240 -8.886 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.359 -22.545 -7.455 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.249 -22.080 -8.729 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.526 -24.060 -8.833 1.00 0.00 H new ATOM 0 HG3 PRO A 23 14.893 -24.234 -9.446 1.00 0.00 H new ATOM 0 HD2 PRO A 23 16.968 -23.570 -11.101 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.345 -22.979 -11.398 1.00 0.00 H new ATOM 422 N PRO A 27 19.299 -17.128 -5.299 1.00 0.00 N ATOM 423 CA PRO A 27 20.055 -16.979 -4.026 1.00 0.00 C ATOM 424 C PRO A 27 21.310 -16.115 -4.209 1.00 0.00 C ATOM 425 O PRO A 27 21.622 -15.265 -3.374 1.00 0.00 O ATOM 426 CB PRO A 27 20.469 -18.429 -3.663 1.00 0.00 C ATOM 427 CG PRO A 27 19.711 -19.362 -4.586 1.00 0.00 C ATOM 428 CD PRO A 27 18.757 -18.496 -5.426 1.00 0.00 C ATOM 0 HA PRO A 27 19.457 -16.489 -3.258 1.00 0.00 H new ATOM 0 HB2 PRO A 27 21.544 -18.562 -3.782 1.00 0.00 H new ATOM 0 HB3 PRO A 27 20.234 -18.646 -2.621 1.00 0.00 H new ATOM 0 HG2 PRO A 27 20.400 -19.910 -5.229 1.00 0.00 H new ATOM 0 HG3 PRO A 27 19.154 -20.102 -4.012 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.737 -18.821 -6.466 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.734 -18.555 -5.054 1.00 0.00 H new ATOM 436 N GLU A 28 22.025 -16.359 -5.299 1.00 0.00 N ATOM 437 CA GLU A 28 23.248 -15.621 -5.587 1.00 0.00 C ATOM 438 C GLU A 28 22.965 -14.147 -5.839 1.00 0.00 C ATOM 439 O GLU A 28 23.687 -13.278 -5.352 1.00 0.00 O ATOM 440 CB GLU A 28 23.955 -16.248 -6.789 1.00 0.00 C ATOM 441 CG GLU A 28 25.193 -15.430 -7.122 1.00 0.00 C ATOM 442 CD GLU A 28 26.028 -16.143 -8.177 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.524 -17.085 -8.765 1.00 0.00 O ATOM 444 OE2 GLU A 28 27.161 -15.738 -8.381 1.00 0.00 O ATOM 0 H GLU A 28 21.780 -17.061 -5.997 1.00 0.00 H new ATOM 0 HA GLU A 28 23.899 -15.681 -4.715 1.00 0.00 H new ATOM 0 HB2 GLU A 28 24.234 -17.278 -6.566 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.283 -16.278 -7.647 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.900 -14.445 -7.485 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.788 -15.274 -6.222 1.00 0.00 H new ATOM 451 N ILE A 29 21.922 -13.874 -6.604 1.00 0.00 N ATOM 452 CA ILE A 29 21.556 -12.495 -6.921 1.00 0.00 C ATOM 453 C ILE A 29 21.125 -11.750 -5.665 1.00 0.00 C ATOM 454 O ILE A 29 21.497 -10.593 -5.459 1.00 0.00 O ATOM 455 CB ILE A 29 20.413 -12.474 -7.937 1.00 0.00 C ATOM 456 CG1 ILE A 29 20.916 -13.024 -9.264 1.00 0.00 C ATOM 457 CG2 ILE A 29 19.920 -11.036 -8.143 1.00 0.00 C ATOM 458 CD1 ILE A 29 19.731 -13.287 -10.193 1.00 0.00 C ATOM 0 H ILE A 29 21.314 -14.581 -7.017 1.00 0.00 H new ATOM 0 HA ILE A 29 22.431 -12.001 -7.344 1.00 0.00 H new ATOM 0 HB ILE A 29 19.591 -13.085 -7.565 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.603 -12.315 -9.726 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.473 -13.946 -9.099 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.106 -11.031 -8.868 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.564 -10.634 -7.195 1.00 0.00 H new ATOM 0 HG23 ILE A 29 20.740 -10.420 -8.513 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.093 -13.681 -11.143 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.061 -14.012 -9.732 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.192 -12.356 -10.368 1.00 0.00 H new ATOM 470 N GLY A 30 20.329 -12.411 -4.836 1.00 0.00 N ATOM 471 CA GLY A 30 19.841 -11.796 -3.609 1.00 0.00 C ATOM 472 C GLY A 30 21.002 -11.386 -2.716 1.00 0.00 C ATOM 473 O GLY A 30 21.001 -10.298 -2.141 1.00 0.00 O ATOM 0 H GLY A 30 20.009 -13.367 -4.989 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.235 -10.923 -3.850 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.196 -12.495 -3.077 1.00 0.00 H new ATOM 477 N ARG A 31 21.993 -12.261 -2.605 1.00 0.00 N ATOM 478 CA ARG A 31 23.159 -11.980 -1.784 1.00 0.00 C ATOM 479 C ARG A 31 23.916 -10.786 -2.321 1.00 0.00 C ATOM 480 O ARG A 31 24.319 -9.898 -1.571 1.00 0.00 O ATOM 481 CB ARG A 31 24.086 -13.177 -1.838 1.00 0.00 C ATOM 482 CG ARG A 31 23.472 -14.344 -1.077 1.00 0.00 C ATOM 483 CD ARG A 31 24.192 -15.616 -1.466 1.00 0.00 C ATOM 484 NE ARG A 31 23.945 -16.661 -0.476 1.00 0.00 N ATOM 485 CZ ARG A 31 24.763 -17.700 -0.346 1.00 0.00 C ATOM 486 NH1 ARG A 31 25.807 -17.817 -1.120 1.00 0.00 N ATOM 487 NH2 ARG A 31 24.521 -18.607 0.562 1.00 0.00 N ATOM 0 H ARG A 31 22.011 -13.168 -3.072 1.00 0.00 H new ATOM 0 HA ARG A 31 22.829 -11.773 -0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.266 -13.462 -2.875 1.00 0.00 H new ATOM 0 HB3 ARG A 31 25.053 -12.919 -1.406 1.00 0.00 H new ATOM 0 HG2 ARG A 31 23.554 -14.178 -0.003 1.00 0.00 H new ATOM 0 HG3 ARG A 31 22.410 -14.427 -1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 31 23.853 -15.948 -2.447 1.00 0.00 H new ATOM 0 HD3 ARG A 31 25.262 -15.426 -1.545 1.00 0.00 H new ATOM 0 HE ARG A 31 23.127 -16.592 0.129 1.00 0.00 H new ATOM 0 HH11 ARG A 31 25.998 -17.109 -1.829 1.00 0.00 H new ATOM 0 HH12 ARG A 31 26.432 -18.616 -1.016 1.00 0.00 H new ATOM 0 HH21 ARG A 31 23.706 -18.517 1.169 1.00 0.00 H new ATOM 0 HH22 ARG A 31 25.147 -19.406 0.664 1.00 0.00 H new ATOM 501 N ALA A 32 24.120 -10.784 -3.628 1.00 0.00 N ATOM 502 CA ALA A 32 24.854 -9.702 -4.257 1.00 0.00 C ATOM 503 C ALA A 32 24.115 -8.388 -4.044 1.00 0.00 C ATOM 504 O ALA A 32 24.708 -7.390 -3.634 1.00 0.00 O ATOM 505 CB ALA A 32 25.011 -9.967 -5.752 1.00 0.00 C ATOM 0 H ALA A 32 23.792 -11.510 -4.266 1.00 0.00 H new ATOM 0 HA ALA A 32 25.844 -9.639 -3.805 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.564 -9.147 -6.211 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.555 -10.900 -5.901 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.026 -10.044 -6.213 1.00 0.00 H new ATOM 511 N ALA A 33 22.811 -8.405 -4.289 1.00 0.00 N ATOM 512 CA ALA A 33 21.994 -7.218 -4.083 1.00 0.00 C ATOM 513 C ALA A 33 21.981 -6.881 -2.605 1.00 0.00 C ATOM 514 O ALA A 33 21.819 -5.725 -2.211 1.00 0.00 O ATOM 515 CB ALA A 33 20.558 -7.477 -4.542 1.00 0.00 C ATOM 0 H ALA A 33 22.301 -9.221 -4.628 1.00 0.00 H new ATOM 0 HA ALA A 33 22.412 -6.393 -4.660 1.00 0.00 H new ATOM 0 HB1 ALA A 33 19.958 -6.581 -4.382 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.555 -7.732 -5.602 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.136 -8.303 -3.969 1.00 0.00 H new ATOM 521 N GLY A 34 22.123 -7.920 -1.794 1.00 0.00 N ATOM 522 CA GLY A 34 22.098 -7.754 -0.358 1.00 0.00 C ATOM 523 C GLY A 34 23.141 -6.737 0.093 1.00 0.00 C ATOM 524 O GLY A 34 22.867 -5.885 0.937 1.00 0.00 O ATOM 0 H GLY A 34 22.256 -8.881 -2.110 1.00 0.00 H new ATOM 0 HA2 GLY A 34 21.107 -7.428 -0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 34 22.286 -8.712 0.126 1.00 0.00 H new ATOM 528 N ARG A 35 24.337 -6.839 -0.474 1.00 0.00 N ATOM 529 CA ARG A 35 25.421 -5.925 -0.127 1.00 0.00 C ATOM 530 C ARG A 35 25.120 -4.517 -0.615 1.00 0.00 C ATOM 531 O ARG A 35 25.379 -3.538 0.080 1.00 0.00 O ATOM 532 CB ARG A 35 26.733 -6.414 -0.748 1.00 0.00 C ATOM 533 CG ARG A 35 26.807 -7.941 -0.659 1.00 0.00 C ATOM 534 CD ARG A 35 26.514 -8.398 0.775 1.00 0.00 C ATOM 535 NE ARG A 35 27.097 -9.715 1.018 1.00 0.00 N ATOM 536 CZ ARG A 35 28.353 -9.846 1.437 1.00 0.00 C ATOM 537 NH1 ARG A 35 29.096 -8.788 1.616 1.00 0.00 N ATOM 538 NH2 ARG A 35 28.843 -11.033 1.666 1.00 0.00 N ATOM 0 H ARG A 35 24.581 -7.541 -1.172 1.00 0.00 H new ATOM 0 HA ARG A 35 25.516 -5.903 0.959 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.794 -6.097 -1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.581 -5.968 -0.229 1.00 0.00 H new ATOM 0 HG2 ARG A 35 26.089 -8.389 -1.346 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.796 -8.284 -0.964 1.00 0.00 H new ATOM 0 HD2 ARG A 35 26.921 -7.677 1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 35 25.437 -8.434 0.939 1.00 0.00 H new ATOM 0 HE ARG A 35 26.531 -10.549 0.864 1.00 0.00 H new ATOM 0 HH11 ARG A 35 28.714 -7.860 1.435 1.00 0.00 H new ATOM 0 HH12 ARG A 35 30.059 -8.889 1.937 1.00 0.00 H new ATOM 0 HH21 ARG A 35 28.263 -11.860 1.524 1.00 0.00 H new ATOM 0 HH22 ARG A 35 29.806 -11.134 1.987 1.00 0.00 H new ATOM 552 N THR A 36 24.575 -4.437 -1.818 1.00 0.00 N ATOM 553 CA THR A 36 24.233 -3.159 -2.424 1.00 0.00 C ATOM 554 C THR A 36 23.159 -2.449 -1.607 1.00 0.00 C ATOM 555 O THR A 36 23.235 -1.247 -1.369 1.00 0.00 O ATOM 556 CB THR A 36 23.740 -3.415 -3.858 1.00 0.00 C ATOM 557 OG1 THR A 36 24.858 -3.637 -4.706 1.00 0.00 O ATOM 558 CG2 THR A 36 22.923 -2.229 -4.380 1.00 0.00 C ATOM 0 H THR A 36 24.358 -5.248 -2.398 1.00 0.00 H new ATOM 0 HA THR A 36 25.112 -2.515 -2.446 1.00 0.00 H new ATOM 0 HB THR A 36 23.096 -4.295 -3.852 1.00 0.00 H new ATOM 0 HG1 THR A 36 24.547 -3.802 -5.621 1.00 0.00 H new ATOM 0 HG21 THR A 36 22.587 -2.437 -5.396 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.057 -2.072 -3.737 1.00 0.00 H new ATOM 0 HG23 THR A 36 23.542 -1.332 -4.379 1.00 0.00 H new ATOM 566 N LEU A 37 22.153 -3.193 -1.198 1.00 0.00 N ATOM 567 CA LEU A 37 21.070 -2.623 -0.422 1.00 0.00 C ATOM 568 C LEU A 37 21.541 -2.193 0.959 1.00 0.00 C ATOM 569 O LEU A 37 21.094 -1.185 1.504 1.00 0.00 O ATOM 570 CB LEU A 37 19.960 -3.633 -0.292 1.00 0.00 C ATOM 571 CG LEU A 37 19.319 -3.853 -1.672 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.552 -5.177 -1.679 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.342 -2.707 -2.011 1.00 0.00 C ATOM 0 H LEU A 37 22.062 -4.191 -1.389 1.00 0.00 H new ATOM 0 HA LEU A 37 20.707 -1.737 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.351 -4.574 0.096 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.212 -3.281 0.419 1.00 0.00 H new ATOM 0 HG LEU A 37 20.113 -3.875 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.099 -5.330 -2.659 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.238 -5.996 -1.465 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.772 -5.149 -0.919 1.00 0.00 H new ATOM 0 HD21 LEU A 37 17.900 -2.884 -2.992 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.553 -2.667 -1.260 1.00 0.00 H new ATOM 0 HD23 LEU A 37 18.882 -1.760 -2.021 1.00 0.00 H new ATOM 585 N LEU A 38 22.435 -2.987 1.515 1.00 0.00 N ATOM 586 CA LEU A 38 22.976 -2.729 2.841 1.00 0.00 C ATOM 587 C LEU A 38 23.634 -1.365 2.895 1.00 0.00 C ATOM 588 O LEU A 38 23.500 -0.646 3.876 1.00 0.00 O ATOM 589 CB LEU A 38 24.013 -3.816 3.154 1.00 0.00 C ATOM 590 CG LEU A 38 24.740 -3.534 4.475 1.00 0.00 C ATOM 591 CD1 LEU A 38 23.787 -3.731 5.652 1.00 0.00 C ATOM 592 CD2 LEU A 38 25.922 -4.490 4.598 1.00 0.00 C ATOM 0 H LEU A 38 22.807 -3.824 1.067 1.00 0.00 H new ATOM 0 HA LEU A 38 22.170 -2.745 3.574 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.520 -4.786 3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.739 -3.873 2.343 1.00 0.00 H new ATOM 0 HG LEU A 38 25.094 -2.503 4.486 1.00 0.00 H new ATOM 0 HD11 LEU A 38 24.314 -3.528 6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 38 22.944 -3.047 5.556 1.00 0.00 H new ATOM 0 HD13 LEU A 38 23.423 -4.758 5.657 1.00 0.00 H new ATOM 0 HD21 LEU A 38 26.448 -4.300 5.534 1.00 0.00 H new ATOM 0 HD22 LEU A 38 25.561 -5.518 4.587 1.00 0.00 H new ATOM 0 HD23 LEU A 38 26.603 -4.336 3.761 1.00 0.00 H new ATOM 604 N GLU A 39 24.355 -1.017 1.854 1.00 0.00 N ATOM 605 CA GLU A 39 25.025 0.271 1.815 1.00 0.00 C ATOM 606 C GLU A 39 24.022 1.366 1.469 1.00 0.00 C ATOM 607 O GLU A 39 24.265 2.545 1.721 1.00 0.00 O ATOM 608 CB GLU A 39 26.171 0.254 0.806 1.00 0.00 C ATOM 609 CG GLU A 39 25.652 -0.238 -0.525 1.00 0.00 C ATOM 610 CD GLU A 39 26.719 -0.077 -1.601 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.879 -0.303 -1.295 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.363 0.271 -2.714 1.00 0.00 O ATOM 0 H GLU A 39 24.495 -1.599 1.028 1.00 0.00 H new ATOM 0 HA GLU A 39 25.446 0.477 2.799 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.592 1.254 0.699 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.973 -0.394 1.159 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.362 -1.286 -0.445 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.758 0.320 -0.803 1.00 0.00 H new ATOM 619 N PHE A 40 22.900 0.968 0.862 1.00 0.00 N ATOM 620 CA PHE A 40 21.879 1.929 0.458 1.00 0.00 C ATOM 621 C PHE A 40 21.247 2.619 1.661 1.00 0.00 C ATOM 622 O PHE A 40 21.116 3.842 1.693 1.00 0.00 O ATOM 623 CB PHE A 40 20.805 1.181 -0.350 1.00 0.00 C ATOM 624 CG PHE A 40 20.428 1.937 -1.602 1.00 0.00 C ATOM 625 CD1 PHE A 40 20.243 3.321 -1.558 1.00 0.00 C ATOM 626 CD2 PHE A 40 20.278 1.242 -2.806 1.00 0.00 C ATOM 627 CE1 PHE A 40 19.901 4.016 -2.723 1.00 0.00 C ATOM 628 CE2 PHE A 40 19.938 1.935 -3.973 1.00 0.00 C ATOM 629 CZ PHE A 40 19.751 3.322 -3.933 1.00 0.00 C ATOM 0 H PHE A 40 22.680 -0.004 0.643 1.00 0.00 H new ATOM 0 HA PHE A 40 22.343 2.706 -0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.174 0.191 -0.619 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.919 1.034 0.268 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.364 3.854 -0.626 1.00 0.00 H new ATOM 0 HD2 PHE A 40 20.424 0.172 -2.835 1.00 0.00 H new ATOM 0 HE1 PHE A 40 19.753 5.085 -2.691 1.00 0.00 H new ATOM 0 HE2 PHE A 40 19.820 1.400 -4.904 1.00 0.00 H new ATOM 0 HZ PHE A 40 19.491 3.858 -4.834 1.00 0.00 H new ATOM 639 N LYS A 41 20.845 1.821 2.637 1.00 0.00 N ATOM 640 CA LYS A 41 20.211 2.360 3.826 1.00 0.00 C ATOM 641 C LYS A 41 21.181 3.244 4.594 1.00 0.00 C ATOM 642 O LYS A 41 20.790 4.248 5.191 1.00 0.00 O ATOM 643 CB LYS A 41 19.725 1.220 4.711 1.00 0.00 C ATOM 644 CG LYS A 41 20.905 0.309 5.108 1.00 0.00 C ATOM 645 CD LYS A 41 21.173 0.423 6.618 1.00 0.00 C ATOM 646 CE LYS A 41 22.310 -0.519 7.014 1.00 0.00 C ATOM 647 NZ LYS A 41 21.746 -1.857 7.347 1.00 0.00 N ATOM 0 H LYS A 41 20.946 0.806 2.629 1.00 0.00 H new ATOM 0 HA LYS A 41 19.358 2.968 3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 41 19.250 1.622 5.606 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.969 0.638 4.184 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.680 -0.725 4.847 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.797 0.592 4.550 1.00 0.00 H new ATOM 0 HD2 LYS A 41 21.433 1.450 6.874 1.00 0.00 H new ATOM 0 HD3 LYS A 41 20.271 0.174 7.177 1.00 0.00 H new ATOM 0 HE2 LYS A 41 23.027 -0.606 6.197 1.00 0.00 H new ATOM 0 HE3 LYS A 41 22.850 -0.116 7.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 22.513 -2.491 7.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 21.053 -1.760 8.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 21.278 -2.255 6.508 1.00 0.00 H new ATOM 661 N SER A 42 22.448 2.863 4.568 1.00 0.00 N ATOM 662 CA SER A 42 23.481 3.620 5.255 1.00 0.00 C ATOM 663 C SER A 42 23.630 4.995 4.614 1.00 0.00 C ATOM 664 O SER A 42 23.795 6.000 5.306 1.00 0.00 O ATOM 665 CB SER A 42 24.804 2.872 5.181 1.00 0.00 C ATOM 666 OG SER A 42 24.723 1.690 5.968 1.00 0.00 O ATOM 0 H SER A 42 22.785 2.034 4.079 1.00 0.00 H new ATOM 0 HA SER A 42 23.196 3.743 6.300 1.00 0.00 H new ATOM 0 HB2 SER A 42 25.033 2.618 4.146 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.614 3.507 5.541 1.00 0.00 H new ATOM 0 HG SER A 42 25.574 1.206 5.920 1.00 0.00 H new ATOM 672 N ALA A 43 23.549 5.032 3.288 1.00 0.00 N ATOM 673 CA ALA A 43 23.654 6.291 2.561 1.00 0.00 C ATOM 674 C ALA A 43 22.430 7.153 2.846 1.00 0.00 C ATOM 675 O ALA A 43 22.526 8.369 2.983 1.00 0.00 O ATOM 676 CB ALA A 43 23.766 6.024 1.058 1.00 0.00 C ATOM 0 H ALA A 43 23.412 4.211 2.699 1.00 0.00 H new ATOM 0 HA ALA A 43 24.549 6.818 2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 43 23.844 6.972 0.525 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.653 5.423 0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 43 22.881 5.487 0.717 1.00 0.00 H new ATOM 682 N THR A 44 21.282 6.496 2.946 1.00 0.00 N ATOM 683 CA THR A 44 20.028 7.169 3.231 1.00 0.00 C ATOM 684 C THR A 44 20.058 7.831 4.606 1.00 0.00 C ATOM 685 O THR A 44 19.575 8.951 4.779 1.00 0.00 O ATOM 686 CB THR A 44 18.899 6.138 3.163 1.00 0.00 C ATOM 687 OG1 THR A 44 18.548 5.905 1.806 1.00 0.00 O ATOM 688 CG2 THR A 44 17.682 6.615 3.953 1.00 0.00 C ATOM 0 H THR A 44 21.197 5.486 2.832 1.00 0.00 H new ATOM 0 HA THR A 44 19.865 7.955 2.494 1.00 0.00 H new ATOM 0 HB THR A 44 19.246 5.206 3.609 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.826 5.243 1.764 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.892 5.867 3.891 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.961 6.763 4.996 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.324 7.556 3.536 1.00 0.00 H new ATOM 696 N LYS A 45 20.601 7.121 5.578 1.00 0.00 N ATOM 697 CA LYS A 45 20.660 7.634 6.934 1.00 0.00 C ATOM 698 C LYS A 45 21.305 9.009 6.940 1.00 0.00 C ATOM 699 O LYS A 45 20.984 9.859 7.769 1.00 0.00 O ATOM 700 CB LYS A 45 21.466 6.678 7.818 1.00 0.00 C ATOM 701 CG LYS A 45 21.761 7.324 9.199 1.00 0.00 C ATOM 702 CD LYS A 45 23.207 7.843 9.253 1.00 0.00 C ATOM 703 CE LYS A 45 24.169 6.696 9.577 1.00 0.00 C ATOM 704 NZ LYS A 45 25.557 7.228 9.664 1.00 0.00 N ATOM 0 H LYS A 45 21.005 6.193 5.455 1.00 0.00 H new ATOM 0 HA LYS A 45 19.647 7.715 7.327 1.00 0.00 H new ATOM 0 HB2 LYS A 45 20.913 5.749 7.956 1.00 0.00 H new ATOM 0 HB3 LYS A 45 22.403 6.421 7.324 1.00 0.00 H new ATOM 0 HG2 LYS A 45 21.067 8.145 9.379 1.00 0.00 H new ATOM 0 HG3 LYS A 45 21.601 6.592 9.991 1.00 0.00 H new ATOM 0 HD2 LYS A 45 23.475 8.293 8.297 1.00 0.00 H new ATOM 0 HD3 LYS A 45 23.293 8.624 10.009 1.00 0.00 H new ATOM 0 HE2 LYS A 45 23.888 6.225 10.519 1.00 0.00 H new ATOM 0 HE3 LYS A 45 24.109 5.927 8.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 26.213 6.452 9.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 25.822 7.658 8.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 25.607 7.947 10.414 1.00 0.00 H new ATOM 718 N SER A 46 22.221 9.220 6.012 1.00 0.00 N ATOM 719 CA SER A 46 22.910 10.492 5.922 1.00 0.00 C ATOM 720 C SER A 46 22.007 11.567 5.311 1.00 0.00 C ATOM 721 O SER A 46 22.119 12.744 5.652 1.00 0.00 O ATOM 722 CB SER A 46 24.176 10.323 5.090 1.00 0.00 C ATOM 723 OG SER A 46 25.212 9.802 5.913 1.00 0.00 O ATOM 0 H SER A 46 22.503 8.531 5.315 1.00 0.00 H new ATOM 0 HA SER A 46 23.177 10.818 6.927 1.00 0.00 H new ATOM 0 HB2 SER A 46 23.988 9.651 4.253 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.478 11.281 4.668 1.00 0.00 H new ATOM 0 HG SER A 46 26.027 9.690 5.381 1.00 0.00 H new