USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 245 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 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -138:sc= 1.19 (180deg=0.783) USER MOD Single : A 26 HIS : no HE2:sc= -4.82! C(o=-4.8!,f=-5.5!) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 38 LYS NZ :NH3+ -141:sc= -1.21 (180deg=-3.79!) USER MOD Single : A 39 THR OG1 : rot 123:sc= 0.308 USER MOD Single : A 41 CYS SG : rot 34:sc= 0.238 USER MOD Single : A 45 THR OG1 : rot 130:sc= -0.0265 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.206 4.879 -5.445 1.00 0.00 N ATOM 126 CA LEU A 13 2.891 3.468 -5.595 1.00 0.00 C ATOM 127 C LEU A 13 3.836 2.643 -4.720 1.00 0.00 C ATOM 128 O LEU A 13 3.392 1.929 -3.822 1.00 0.00 O ATOM 129 CB LEU A 13 2.914 3.068 -7.071 1.00 0.00 C ATOM 130 CG LEU A 13 1.659 3.409 -7.879 1.00 0.00 C ATOM 131 CD1 LEU A 13 0.641 2.270 -7.819 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.058 4.740 -7.420 1.00 0.00 C ATOM 0 HA LEU A 13 1.877 3.265 -5.249 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.769 3.551 -7.544 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.081 1.993 -7.133 1.00 0.00 H new ATOM 0 HG LEU A 13 1.947 3.527 -8.924 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.240 2.539 -8.401 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.085 1.363 -8.230 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.352 2.095 -6.783 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.168 4.960 -8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.788 4.673 -6.366 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.790 5.536 -7.557 1.00 0.00 H new ATOM 143 N ALA A 14 5.122 2.768 -5.011 1.00 0.00 N ATOM 144 CA ALA A 14 6.133 2.043 -4.262 1.00 0.00 C ATOM 145 C ALA A 14 5.993 2.371 -2.774 1.00 0.00 C ATOM 146 O ALA A 14 5.697 1.492 -1.966 1.00 0.00 O ATOM 147 CB ALA A 14 7.520 2.389 -4.808 1.00 0.00 C ATOM 0 H ALA A 14 5.487 3.361 -5.756 1.00 0.00 H new ATOM 0 HA ALA A 14 5.997 0.968 -4.376 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.279 1.845 -4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.577 2.109 -5.860 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.693 3.460 -4.708 1.00 0.00 H new ATOM 153 N THR A 15 6.213 3.639 -2.458 1.00 0.00 N ATOM 154 CA THR A 15 6.114 4.094 -1.082 1.00 0.00 C ATOM 155 C THR A 15 4.911 3.449 -0.391 1.00 0.00 C ATOM 156 O THR A 15 4.986 3.080 0.780 1.00 0.00 O ATOM 157 CB THR A 15 6.061 5.623 -1.093 1.00 0.00 C ATOM 158 OG1 THR A 15 7.394 6.015 -1.411 1.00 0.00 O ATOM 159 CG2 THR A 15 5.824 6.210 0.301 1.00 0.00 C ATOM 0 H THR A 15 6.459 4.365 -3.131 1.00 0.00 H new ATOM 0 HA THR A 15 6.984 3.788 -0.501 1.00 0.00 H new ATOM 0 HB THR A 15 5.271 5.954 -1.767 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.449 6.993 -1.441 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.795 7.298 0.238 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.875 5.844 0.693 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.633 5.907 0.966 1.00 0.00 H new ATOM 167 N LEU A 16 3.828 3.334 -1.145 1.00 0.00 N ATOM 168 CA LEU A 16 2.609 2.740 -0.621 1.00 0.00 C ATOM 169 C LEU A 16 2.852 1.257 -0.337 1.00 0.00 C ATOM 170 O LEU A 16 2.752 0.815 0.807 1.00 0.00 O ATOM 171 CB LEU A 16 1.436 3.001 -1.567 1.00 0.00 C ATOM 172 CG LEU A 16 0.855 4.416 -1.540 1.00 0.00 C ATOM 173 CD1 LEU A 16 -0.162 4.613 -2.667 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.260 4.738 -0.168 1.00 0.00 C ATOM 0 H LEU A 16 3.769 3.642 -2.116 1.00 0.00 H new ATOM 0 HA LEU A 16 2.334 3.206 0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.760 2.782 -2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.639 2.297 -1.328 1.00 0.00 H new ATOM 0 HG LEU A 16 1.667 5.122 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.560 5.627 -2.625 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.325 4.454 -3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.977 3.899 -2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.146 5.749 -0.176 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.536 4.029 0.059 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.038 4.665 0.592 1.00 0.00 H new ATOM 185 N ALA A 17 3.167 0.527 -1.397 1.00 0.00 N ATOM 186 CA ALA A 17 3.425 -0.898 -1.276 1.00 0.00 C ATOM 187 C ALA A 17 4.227 -1.160 -0.001 1.00 0.00 C ATOM 188 O ALA A 17 4.093 -2.216 0.616 1.00 0.00 O ATOM 189 CB ALA A 17 4.145 -1.395 -2.531 1.00 0.00 C ATOM 0 H ALA A 17 3.249 0.896 -2.344 1.00 0.00 H new ATOM 0 HA ALA A 17 2.490 -1.452 -1.196 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.339 -2.464 -2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.520 -1.212 -3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.090 -0.863 -2.643 1.00 0.00 H new ATOM 195 N GLN A 18 5.045 -0.180 0.358 1.00 0.00 N ATOM 196 CA GLN A 18 5.869 -0.292 1.549 1.00 0.00 C ATOM 197 C GLN A 18 4.990 -0.332 2.801 1.00 0.00 C ATOM 198 O GLN A 18 5.108 -1.244 3.617 1.00 0.00 O ATOM 199 CB GLN A 18 6.880 0.854 1.625 1.00 0.00 C ATOM 200 CG GLN A 18 8.301 0.318 1.817 1.00 0.00 C ATOM 201 CD GLN A 18 8.650 0.209 3.302 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.000 1.177 3.957 1.00 0.00 O ATOM 203 NE2 GLN A 18 8.538 -1.021 3.794 1.00 0.00 N ATOM 0 H GLN A 18 5.154 0.695 -0.155 1.00 0.00 H new ATOM 0 HA GLN A 18 6.430 -1.225 1.493 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.831 1.448 0.712 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.623 1.517 2.451 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.391 -0.661 1.346 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.012 0.978 1.320 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.240 -1.787 3.190 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.751 -1.199 4.776 1.00 0.00 H new ATOM 210 N ARG A 19 4.129 0.668 2.912 1.00 0.00 N ATOM 211 CA ARG A 19 3.230 0.759 4.051 1.00 0.00 C ATOM 212 C ARG A 19 2.259 -0.424 4.057 1.00 0.00 C ATOM 213 O ARG A 19 2.322 -1.280 4.937 1.00 0.00 O ATOM 214 CB ARG A 19 2.434 2.064 4.021 1.00 0.00 C ATOM 215 CG ARG A 19 3.072 3.118 4.928 1.00 0.00 C ATOM 216 CD ARG A 19 2.954 2.718 6.400 1.00 0.00 C ATOM 217 NE ARG A 19 1.641 3.141 6.935 1.00 0.00 N ATOM 218 CZ ARG A 19 0.536 2.383 6.899 1.00 0.00 C ATOM 219 NH1 ARG A 19 0.580 1.160 6.352 1.00 0.00 N ATOM 220 NH2 ARG A 19 -0.613 2.848 7.410 1.00 0.00 N ATOM 0 H ARG A 19 4.034 1.423 2.232 1.00 0.00 H new ATOM 0 HA ARG A 19 3.838 0.739 4.956 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.385 2.440 2.999 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.409 1.876 4.341 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.122 3.242 4.664 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.587 4.081 4.769 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.067 1.639 6.502 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.756 3.179 6.976 1.00 0.00 H new ATOM 0 HE ARG A 19 1.572 4.067 7.357 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.454 0.806 5.963 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.261 0.583 6.325 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.646 3.779 7.826 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.454 2.271 7.383 1.00 0.00 H new ATOM 231 N VAL A 20 1.384 -0.433 3.062 1.00 0.00 N ATOM 232 CA VAL A 20 0.400 -1.497 2.941 1.00 0.00 C ATOM 233 C VAL A 20 1.053 -2.832 3.304 1.00 0.00 C ATOM 234 O VAL A 20 0.462 -3.643 4.014 1.00 0.00 O ATOM 235 CB VAL A 20 -0.208 -1.490 1.537 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.451 -0.601 1.483 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.825 -1.054 0.495 1.00 0.00 C ATOM 0 H VAL A 20 1.335 0.278 2.333 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.423 -1.338 3.637 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.515 -2.508 1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.864 -0.614 0.474 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.197 -0.975 2.185 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.180 0.420 1.751 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.368 -1.057 -0.494 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.176 -0.049 0.729 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.668 -1.745 0.507 1.00 0.00 H new ATOM 247 N LYS A 21 2.264 -3.020 2.797 1.00 0.00 N ATOM 248 CA LYS A 21 3.003 -4.243 3.059 1.00 0.00 C ATOM 249 C LYS A 21 3.388 -4.294 4.539 1.00 0.00 C ATOM 250 O LYS A 21 3.170 -5.304 5.207 1.00 0.00 O ATOM 251 CB LYS A 21 4.196 -4.362 2.109 1.00 0.00 C ATOM 252 CG LYS A 21 4.981 -5.648 2.373 1.00 0.00 C ATOM 253 CD LYS A 21 4.505 -6.778 1.459 1.00 0.00 C ATOM 254 CE LYS A 21 5.564 -7.876 1.346 1.00 0.00 C ATOM 255 NZ LYS A 21 5.202 -8.841 0.284 1.00 0.00 N ATOM 0 H LYS A 21 2.751 -2.346 2.207 1.00 0.00 H new ATOM 0 HA LYS A 21 2.379 -5.115 2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.846 -4.351 1.077 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.851 -3.500 2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.044 -5.469 2.212 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.862 -5.944 3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.579 -7.200 1.849 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.282 -6.380 0.469 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.535 -7.431 1.126 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.660 -8.395 2.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.396 -9.808 0.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.191 -8.747 0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.765 -8.646 -0.569 1.00 0.00 H new ATOM 265 N GLU A 22 3.955 -3.193 5.009 1.00 0.00 N ATOM 266 CA GLU A 22 4.372 -3.100 6.397 1.00 0.00 C ATOM 267 C GLU A 22 3.313 -3.718 7.313 1.00 0.00 C ATOM 268 O GLU A 22 3.642 -4.469 8.229 1.00 0.00 O ATOM 269 CB GLU A 22 4.655 -1.647 6.788 1.00 0.00 C ATOM 270 CG GLU A 22 5.880 -1.554 7.701 1.00 0.00 C ATOM 271 CD GLU A 22 5.470 -1.591 9.175 1.00 0.00 C ATOM 272 OE1 GLU A 22 5.121 -2.698 9.639 1.00 0.00 O ATOM 273 OE2 GLU A 22 5.515 -0.512 9.804 1.00 0.00 O ATOM 0 H GLU A 22 4.135 -2.357 4.453 1.00 0.00 H new ATOM 0 HA GLU A 22 5.299 -3.661 6.516 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.820 -1.051 5.891 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.786 -1.227 7.295 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.560 -2.379 7.488 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.423 -0.632 7.494 1.00 0.00 H new ATOM 278 N VAL A 23 2.064 -3.377 7.033 1.00 0.00 N ATOM 279 CA VAL A 23 0.955 -3.890 7.820 1.00 0.00 C ATOM 280 C VAL A 23 0.682 -5.342 7.423 1.00 0.00 C ATOM 281 O VAL A 23 0.481 -6.197 8.283 1.00 0.00 O ATOM 282 CB VAL A 23 -0.267 -2.984 7.653 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.491 -3.581 8.351 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.022 -1.572 8.167 1.00 0.00 C ATOM 0 H VAL A 23 1.795 -2.752 6.273 1.00 0.00 H new ATOM 0 HA VAL A 23 1.204 -3.885 8.881 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.489 -2.914 6.588 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.346 -2.918 8.217 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.717 -4.556 7.919 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.283 -3.695 9.415 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.863 -0.949 8.036 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.282 -1.616 9.225 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.853 -1.144 7.607 1.00 0.00 H new ATOM 294 N LEU A 24 0.682 -5.576 6.119 1.00 0.00 N ATOM 295 CA LEU A 24 0.436 -6.909 5.597 1.00 0.00 C ATOM 296 C LEU A 24 1.612 -7.331 4.714 1.00 0.00 C ATOM 297 O LEU A 24 1.611 -7.079 3.510 1.00 0.00 O ATOM 298 CB LEU A 24 -0.917 -6.965 4.886 1.00 0.00 C ATOM 299 CG LEU A 24 -2.104 -6.379 5.654 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.080 -5.682 4.706 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.792 -7.450 6.501 1.00 0.00 C ATOM 0 H LEU A 24 0.849 -4.864 5.408 1.00 0.00 H new ATOM 0 HA LEU A 24 0.372 -7.631 6.411 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.828 -6.437 3.936 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.139 -8.006 4.652 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.726 -5.621 6.340 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.914 -5.275 5.277 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.567 -4.873 4.186 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.456 -6.401 3.978 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.632 -7.007 7.036 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.155 -8.248 5.854 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.080 -7.860 7.218 1.00 0.00 H new ATOM 312 N PRO A 25 2.614 -7.983 5.364 1.00 0.00 N ATOM 313 CA PRO A 25 3.794 -8.443 4.651 1.00 0.00 C ATOM 314 C PRO A 25 3.480 -9.686 3.816 1.00 0.00 C ATOM 315 O PRO A 25 4.017 -9.855 2.722 1.00 0.00 O ATOM 316 CB PRO A 25 4.830 -8.700 5.731 1.00 0.00 C ATOM 317 CG PRO A 25 4.056 -8.822 7.034 1.00 0.00 C ATOM 318 CD PRO A 25 2.649 -8.299 6.789 1.00 0.00 C ATOM 0 HA PRO A 25 4.162 -7.712 3.930 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.392 -9.611 5.524 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.552 -7.885 5.781 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.026 -9.860 7.365 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.544 -8.250 7.823 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.898 -9.046 7.048 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.443 -7.417 7.395 1.00 0.00 H new ATOM 323 N HIS A 26 2.610 -10.523 4.363 1.00 0.00 N ATOM 324 CA HIS A 26 2.219 -11.745 3.681 1.00 0.00 C ATOM 325 C HIS A 26 1.867 -11.432 2.226 1.00 0.00 C ATOM 326 O HIS A 26 2.536 -11.898 1.307 1.00 0.00 O ATOM 327 CB HIS A 26 1.082 -12.444 4.430 1.00 0.00 C ATOM 328 CG HIS A 26 -0.001 -11.509 4.912 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.118 -10.756 6.067 1.00 0.00 N ATOM 330 CD2 HIS A 26 -1.223 -11.213 4.384 1.00 0.00 C ATOM 331 CE1 HIS A 26 -0.989 -10.043 6.218 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.819 -10.328 5.174 1.00 0.00 N ATOM 0 H HIS A 26 2.165 -10.379 5.270 1.00 0.00 H new ATOM 0 HA HIS A 26 3.055 -12.444 3.672 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.636 -13.193 3.776 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.497 -12.975 5.287 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.921 -10.751 6.695 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.636 -11.628 3.477 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.197 -9.357 7.026 1.00 0.00 H new ATOM 339 N VAL A 27 0.815 -10.642 2.063 1.00 0.00 N ATOM 340 CA VAL A 27 0.365 -10.261 0.735 1.00 0.00 C ATOM 341 C VAL A 27 1.580 -9.945 -0.139 1.00 0.00 C ATOM 342 O VAL A 27 2.563 -9.382 0.338 1.00 0.00 O ATOM 343 CB VAL A 27 -0.620 -9.094 0.832 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.069 -7.983 1.728 1.00 0.00 C ATOM 345 CG2 VAL A 27 -0.970 -8.555 -0.557 1.00 0.00 C ATOM 0 H VAL A 27 0.262 -10.256 2.828 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.171 -11.084 0.262 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.537 -9.467 1.288 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.789 -7.166 1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.106 -8.376 2.729 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.869 -7.614 1.314 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.671 -7.726 -0.460 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.063 -8.207 -1.051 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.425 -9.348 -1.151 1.00 0.00 H new ATOM 355 N PRO A 28 1.469 -10.333 -1.439 1.00 0.00 N ATOM 356 CA PRO A 28 2.547 -10.098 -2.384 1.00 0.00 C ATOM 357 C PRO A 28 2.607 -8.625 -2.793 1.00 0.00 C ATOM 358 O PRO A 28 1.635 -7.890 -2.622 1.00 0.00 O ATOM 359 CB PRO A 28 2.256 -11.027 -3.551 1.00 0.00 C ATOM 360 CG PRO A 28 0.788 -11.404 -3.429 1.00 0.00 C ATOM 361 CD PRO A 28 0.319 -11.002 -2.039 1.00 0.00 C ATOM 0 HA PRO A 28 3.530 -10.307 -1.961 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.454 -10.533 -4.502 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.891 -11.912 -3.513 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.199 -10.897 -4.193 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.655 -12.475 -3.582 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.544 -10.338 -2.089 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.018 -11.872 -1.455 1.00 0.00 H new ATOM 366 N LEU A 29 3.757 -8.237 -3.325 1.00 0.00 N ATOM 367 CA LEU A 29 3.955 -6.865 -3.759 1.00 0.00 C ATOM 368 C LEU A 29 3.325 -6.675 -5.139 1.00 0.00 C ATOM 369 O LEU A 29 2.813 -5.600 -5.449 1.00 0.00 O ATOM 370 CB LEU A 29 5.440 -6.496 -3.705 1.00 0.00 C ATOM 371 CG LEU A 29 5.965 -6.026 -2.347 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.495 -6.007 -2.328 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.370 -4.667 -1.969 1.00 0.00 C ATOM 0 H LEU A 29 4.561 -8.849 -3.465 1.00 0.00 H new ATOM 0 HA LEU A 29 3.453 -6.175 -3.081 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.021 -7.364 -4.016 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.625 -5.709 -4.436 1.00 0.00 H new ATOM 0 HG LEU A 29 5.642 -6.740 -1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.843 -5.669 -1.352 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.874 -7.011 -2.521 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.860 -5.327 -3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.760 -4.356 -1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.642 -3.928 -2.723 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.284 -4.748 -1.915 1.00 0.00 H new ATOM 384 N GLY A 30 3.380 -7.735 -5.931 1.00 0.00 N ATOM 385 CA GLY A 30 2.820 -7.699 -7.272 1.00 0.00 C ATOM 386 C GLY A 30 1.331 -7.352 -7.234 1.00 0.00 C ATOM 387 O GLY A 30 0.861 -6.526 -8.017 1.00 0.00 O ATOM 0 H GLY A 30 3.804 -8.625 -5.670 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.354 -6.963 -7.873 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.960 -8.666 -7.755 1.00 0.00 H new ATOM 391 N VAL A 31 0.628 -8.000 -6.317 1.00 0.00 N ATOM 392 CA VAL A 31 -0.800 -7.771 -6.167 1.00 0.00 C ATOM 393 C VAL A 31 -1.028 -6.389 -5.551 1.00 0.00 C ATOM 394 O VAL A 31 -1.871 -5.628 -6.022 1.00 0.00 O ATOM 395 CB VAL A 31 -1.427 -8.901 -5.349 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.327 -8.614 -3.849 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.881 -9.137 -5.765 1.00 0.00 C ATOM 0 H VAL A 31 1.020 -8.684 -5.670 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.293 -7.779 -7.139 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.866 -9.813 -5.554 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.780 -9.433 -3.291 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.279 -8.518 -3.566 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.851 -7.686 -3.620 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.304 -9.945 -5.168 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.458 -8.227 -5.603 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.918 -9.407 -6.820 1.00 0.00 H new ATOM 407 N ILE A 32 -0.261 -6.106 -4.508 1.00 0.00 N ATOM 408 CA ILE A 32 -0.369 -4.830 -3.824 1.00 0.00 C ATOM 409 C ILE A 32 -0.265 -3.697 -4.846 1.00 0.00 C ATOM 410 O ILE A 32 -1.198 -2.911 -5.006 1.00 0.00 O ATOM 411 CB ILE A 32 0.661 -4.737 -2.697 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.282 -5.653 -1.531 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.854 -3.288 -2.248 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.524 -6.082 -0.745 1.00 0.00 C ATOM 0 H ILE A 32 0.438 -6.740 -4.120 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.343 -4.738 -3.343 1.00 0.00 H new ATOM 0 HB ILE A 32 1.620 -5.085 -3.081 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.412 -5.136 -0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.236 -6.534 -1.909 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.591 -3.251 -1.446 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.203 -2.690 -3.090 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.094 -2.889 -1.888 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.227 -6.732 0.078 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.205 -6.620 -1.405 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.026 -5.200 -0.348 1.00 0.00 H new ATOM 425 N GLN A 33 0.880 -3.649 -5.514 1.00 0.00 N ATOM 426 CA GLN A 33 1.118 -2.626 -6.518 1.00 0.00 C ATOM 427 C GLN A 33 -0.136 -2.414 -7.369 1.00 0.00 C ATOM 428 O GLN A 33 -0.463 -1.285 -7.729 1.00 0.00 O ATOM 429 CB GLN A 33 2.320 -2.985 -7.392 1.00 0.00 C ATOM 430 CG GLN A 33 3.610 -2.390 -6.823 1.00 0.00 C ATOM 431 CD GLN A 33 4.812 -2.749 -7.698 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.794 -3.698 -8.465 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.856 -1.938 -7.542 1.00 0.00 N ATOM 0 H GLN A 33 1.652 -4.302 -5.379 1.00 0.00 H new ATOM 0 HA GLN A 33 1.348 -1.691 -6.008 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.414 -4.069 -7.459 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.161 -2.615 -8.405 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.516 -1.306 -6.755 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.770 -2.760 -5.810 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.805 -1.162 -6.882 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.707 -2.093 -8.082 1.00 0.00 H new ATOM 440 N ARG A 34 -0.803 -3.520 -7.667 1.00 0.00 N ATOM 441 CA ARG A 34 -2.014 -3.470 -8.469 1.00 0.00 C ATOM 442 C ARG A 34 -3.191 -2.979 -7.624 1.00 0.00 C ATOM 443 O ARG A 34 -3.849 -2.003 -7.978 1.00 0.00 O ATOM 444 CB ARG A 34 -2.348 -4.847 -9.047 1.00 0.00 C ATOM 445 CG ARG A 34 -2.497 -4.781 -10.569 1.00 0.00 C ATOM 446 CD ARG A 34 -3.962 -4.937 -10.983 1.00 0.00 C ATOM 447 NE ARG A 34 -4.049 -5.657 -12.272 1.00 0.00 N ATOM 448 CZ ARG A 34 -5.175 -6.196 -12.758 1.00 0.00 C ATOM 449 NH1 ARG A 34 -6.318 -6.097 -12.065 1.00 0.00 N ATOM 450 NH2 ARG A 34 -5.160 -6.832 -13.938 1.00 0.00 N ATOM 0 H ARG A 34 -0.528 -4.455 -7.368 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.839 -2.776 -9.291 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.562 -5.556 -8.785 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.272 -5.217 -8.603 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.111 -3.830 -10.935 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.899 -5.566 -11.031 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -4.510 -5.483 -10.215 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.430 -3.957 -11.072 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.198 -5.749 -12.826 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -6.330 -5.611 -11.168 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -7.176 -6.507 -12.435 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.291 -6.906 -14.467 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.018 -7.242 -14.307 1.00 0.00 H new ATOM 461 N ASP A 35 -3.421 -3.680 -6.523 1.00 0.00 N ATOM 462 CA ASP A 35 -4.507 -3.329 -5.624 1.00 0.00 C ATOM 463 C ASP A 35 -4.456 -1.827 -5.334 1.00 0.00 C ATOM 464 O ASP A 35 -5.480 -1.214 -5.034 1.00 0.00 O ATOM 465 CB ASP A 35 -4.384 -4.073 -4.294 1.00 0.00 C ATOM 466 CG ASP A 35 -5.706 -4.315 -3.564 1.00 0.00 C ATOM 467 OD1 ASP A 35 -6.754 -4.217 -4.239 1.00 0.00 O ATOM 468 OD2 ASP A 35 -5.641 -4.593 -2.347 1.00 0.00 O ATOM 0 H ASP A 35 -2.873 -4.490 -6.233 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.446 -3.605 -6.104 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.905 -5.035 -4.476 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.722 -3.507 -3.638 1.00 0.00 H new ATOM 472 N LEU A 36 -3.254 -1.279 -5.431 1.00 0.00 N ATOM 473 CA LEU A 36 -3.056 0.139 -5.181 1.00 0.00 C ATOM 474 C LEU A 36 -3.791 0.948 -6.253 1.00 0.00 C ATOM 475 O LEU A 36 -4.680 1.739 -5.938 1.00 0.00 O ATOM 476 CB LEU A 36 -1.565 0.463 -5.082 1.00 0.00 C ATOM 477 CG LEU A 36 -0.903 0.169 -3.734 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.555 0.636 -3.725 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.707 0.779 -2.585 1.00 0.00 C ATOM 0 H LEU A 36 -2.407 -1.791 -5.679 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.484 0.419 -4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.039 -0.100 -5.853 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.427 1.520 -5.309 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.896 -0.911 -3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.002 0.415 -2.756 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.109 0.116 -4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.594 1.710 -3.906 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.215 0.556 -1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.767 1.859 -2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.712 0.357 -2.580 1.00 0.00 H new ATOM 490 N ALA A 37 -3.392 0.723 -7.496 1.00 0.00 N ATOM 491 CA ALA A 37 -4.002 1.422 -8.615 1.00 0.00 C ATOM 492 C ALA A 37 -5.512 1.175 -8.603 1.00 0.00 C ATOM 493 O ALA A 37 -6.281 1.983 -9.120 1.00 0.00 O ATOM 494 CB ALA A 37 -3.347 0.965 -9.920 1.00 0.00 C ATOM 0 H ALA A 37 -2.654 0.067 -7.753 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.843 2.497 -8.529 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.804 1.489 -10.759 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.281 1.189 -9.890 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.489 -0.109 -10.042 1.00 0.00 H new ATOM 500 N LYS A 38 -5.891 0.054 -8.008 1.00 0.00 N ATOM 501 CA LYS A 38 -7.296 -0.310 -7.922 1.00 0.00 C ATOM 502 C LYS A 38 -8.055 0.780 -7.163 1.00 0.00 C ATOM 503 O LYS A 38 -9.229 1.028 -7.434 1.00 0.00 O ATOM 504 CB LYS A 38 -7.452 -1.705 -7.313 1.00 0.00 C ATOM 505 CG LYS A 38 -7.814 -2.733 -8.386 1.00 0.00 C ATOM 506 CD LYS A 38 -6.666 -2.915 -9.381 1.00 0.00 C ATOM 507 CE LYS A 38 -7.036 -2.351 -10.754 1.00 0.00 C ATOM 508 NZ LYS A 38 -5.819 -2.104 -11.560 1.00 0.00 N ATOM 0 H LYS A 38 -5.250 -0.615 -7.581 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.735 -0.371 -8.918 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.524 -1.998 -6.822 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.226 -1.687 -6.546 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.047 -3.688 -7.916 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.711 -2.411 -8.915 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -5.773 -2.414 -9.007 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.423 -3.974 -9.472 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.689 -3.050 -11.276 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.594 -1.422 -10.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.932 -1.221 -12.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.996 -2.023 -10.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.673 -2.894 -12.220 1.00 0.00 H new ATOM 518 N THR A 39 -7.353 1.403 -6.227 1.00 0.00 N ATOM 519 CA THR A 39 -7.947 2.462 -5.427 1.00 0.00 C ATOM 520 C THR A 39 -6.973 3.633 -5.287 1.00 0.00 C ATOM 521 O THR A 39 -7.116 4.650 -5.964 1.00 0.00 O ATOM 522 CB THR A 39 -8.371 1.859 -4.086 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.220 1.142 -3.649 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.446 0.781 -4.242 1.00 0.00 C ATOM 0 H THR A 39 -6.379 1.195 -6.005 1.00 0.00 H new ATOM 0 HA THR A 39 -8.834 2.874 -5.909 1.00 0.00 H new ATOM 0 HB THR A 39 -8.743 2.649 -3.434 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.945 1.471 -2.768 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.711 0.386 -3.261 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.330 1.214 -4.710 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.064 -0.026 -4.867 1.00 0.00 H new ATOM 532 N GLY A 40 -6.004 3.452 -4.402 1.00 0.00 N ATOM 533 CA GLY A 40 -5.006 4.481 -4.163 1.00 0.00 C ATOM 534 C GLY A 40 -5.084 4.997 -2.724 1.00 0.00 C ATOM 535 O GLY A 40 -4.833 6.174 -2.469 1.00 0.00 O ATOM 0 H GLY A 40 -5.889 2.608 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.011 4.080 -4.356 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.157 5.307 -4.858 1.00 0.00 H new ATOM 539 N CYS A 41 -5.434 4.091 -1.823 1.00 0.00 N ATOM 540 CA CYS A 41 -5.547 4.440 -0.417 1.00 0.00 C ATOM 541 C CYS A 41 -5.203 3.204 0.414 1.00 0.00 C ATOM 542 O CYS A 41 -5.957 2.232 0.433 1.00 0.00 O ATOM 543 CB CYS A 41 -6.937 4.985 -0.081 1.00 0.00 C ATOM 544 SG CYS A 41 -6.933 6.812 -0.173 1.00 0.00 S ATOM 0 H CYS A 41 -5.643 3.116 -2.039 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.847 5.241 -0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.673 4.580 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.231 4.664 0.918 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.125 7.197 -1.115 1.00 0.00 H new ATOM 549 N VAL A 42 -4.061 3.280 1.083 1.00 0.00 N ATOM 550 CA VAL A 42 -3.606 2.178 1.915 1.00 0.00 C ATOM 551 C VAL A 42 -4.796 1.599 2.683 1.00 0.00 C ATOM 552 O VAL A 42 -5.073 0.404 2.596 1.00 0.00 O ATOM 553 CB VAL A 42 -2.474 2.647 2.831 1.00 0.00 C ATOM 554 CG1 VAL A 42 -1.196 2.911 2.032 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.890 3.886 3.627 1.00 0.00 C ATOM 0 H VAL A 42 -3.438 4.087 1.066 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.197 1.378 1.299 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.265 1.848 3.542 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.407 3.243 2.707 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.884 1.994 1.532 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.386 3.684 1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.067 4.199 4.270 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.140 4.694 2.939 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.760 3.650 4.240 1.00 0.00 H new ATOM 565 N ASP A 43 -5.469 2.475 3.416 1.00 0.00 N ATOM 566 CA ASP A 43 -6.623 2.066 4.199 1.00 0.00 C ATOM 567 C ASP A 43 -7.511 1.154 3.350 1.00 0.00 C ATOM 568 O ASP A 43 -7.832 0.039 3.758 1.00 0.00 O ATOM 569 CB ASP A 43 -7.456 3.276 4.625 1.00 0.00 C ATOM 570 CG ASP A 43 -8.124 3.150 5.995 1.00 0.00 C ATOM 571 OD1 ASP A 43 -7.454 3.505 6.988 1.00 0.00 O ATOM 572 OD2 ASP A 43 -9.291 2.701 6.019 1.00 0.00 O ATOM 0 H ASP A 43 -5.237 3.466 3.484 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.262 1.547 5.087 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.814 4.157 4.630 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -8.228 3.449 3.875 1.00 0.00 H new ATOM 576 N LEU A 44 -7.885 1.662 2.185 1.00 0.00 N ATOM 577 CA LEU A 44 -8.730 0.908 1.275 1.00 0.00 C ATOM 578 C LEU A 44 -8.064 -0.433 0.961 1.00 0.00 C ATOM 579 O LEU A 44 -8.686 -1.486 1.096 1.00 0.00 O ATOM 580 CB LEU A 44 -9.055 1.740 0.032 1.00 0.00 C ATOM 581 CG LEU A 44 -10.488 2.270 -0.063 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.959 2.823 1.283 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.616 3.302 -1.185 1.00 0.00 C ATOM 0 H LEU A 44 -7.618 2.588 1.850 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.690 0.686 1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.372 2.588 -0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.854 1.133 -0.851 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.145 1.437 -0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.980 3.193 1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.928 2.032 2.032 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.305 3.639 1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.643 3.663 -1.232 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.946 4.139 -0.988 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.350 2.840 -2.136 1.00 0.00 H new ATOM 594 N THR A 45 -6.808 -0.351 0.547 1.00 0.00 N ATOM 595 CA THR A 45 -6.052 -1.546 0.212 1.00 0.00 C ATOM 596 C THR A 45 -6.241 -2.615 1.288 1.00 0.00 C ATOM 597 O THR A 45 -6.601 -3.751 0.983 1.00 0.00 O ATOM 598 CB THR A 45 -4.591 -1.139 0.009 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.635 -0.214 -1.074 1.00 0.00 O ATOM 600 CG2 THR A 45 -3.730 -2.289 -0.517 1.00 0.00 C ATOM 0 H THR A 45 -6.295 0.524 0.436 1.00 0.00 H new ATOM 0 HA THR A 45 -6.411 -1.995 -0.714 1.00 0.00 H new ATOM 0 HB THR A 45 -4.180 -0.781 0.953 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.142 0.597 -0.831 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.703 -1.946 -0.643 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.752 -3.115 0.194 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.121 -2.626 -1.477 1.00 0.00 H new ATOM 608 N ILE A 46 -5.988 -2.215 2.526 1.00 0.00 N ATOM 609 CA ILE A 46 -6.127 -3.126 3.650 1.00 0.00 C ATOM 610 C ILE A 46 -7.461 -3.866 3.540 1.00 0.00 C ATOM 611 O ILE A 46 -7.499 -5.095 3.578 1.00 0.00 O ATOM 612 CB ILE A 46 -5.945 -2.378 4.972 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.461 -2.173 5.287 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.680 -3.089 6.110 1.00 0.00 C ATOM 615 CD1 ILE A 46 -4.146 -0.692 5.504 1.00 0.00 C ATOM 0 H ILE A 46 -5.688 -1.273 2.775 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.341 -3.881 3.627 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.391 -1.389 4.869 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.193 -2.740 6.179 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.855 -2.561 4.469 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.534 -2.537 7.038 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.744 -3.139 5.881 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.286 -4.099 6.223 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.085 -0.574 5.726 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.392 -0.132 4.602 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.736 -0.313 6.339 1.00 0.00 H new