USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 LYS NZ :NH3+ -156:sc= 0.181 (180deg=-2.38!) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0.896 USER MOD Single : A 9 MET CE :methyl 164:sc= -0.114 (180deg=-0.432) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.573 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 13:sc= 0.741 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 163:sc= -0.0957 (180deg=-0.45) USER MOD Single : A 52 HIS : no HD1:sc= 0.0775 K(o=0.078,f=-1.4!) USER MOD Single : A 55 HIS : no HE2:sc= 0.15 K(o=0.15,f=-1) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 6.376 -10.407 5.514 1.00 10.00 N ATOM 141 CA MET A 9 6.041 -10.009 6.888 1.00 10.00 C ATOM 142 C MET A 9 4.835 -9.054 6.854 1.00 10.00 C ATOM 143 O MET A 9 4.757 -8.152 6.001 1.00 50.00 O ATOM 144 CB MET A 9 7.256 -9.361 7.615 1.00 50.00 C ATOM 145 CG MET A 9 7.775 -8.051 7.008 1.00 50.00 C ATOM 146 SD MET A 9 9.160 -7.351 7.941 1.00 50.00 S ATOM 147 CE MET A 9 10.413 -8.633 7.785 1.00 75.00 C ATOM 0 HA MET A 9 5.780 -10.900 7.459 1.00 10.00 H new ATOM 0 HB2 MET A 9 6.977 -9.174 8.652 1.00 50.00 H new ATOM 0 HB3 MET A 9 8.073 -10.082 7.630 1.00 50.00 H new ATOM 0 HG2 MET A 9 8.089 -8.231 5.980 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.963 -7.325 6.971 1.00 50.00 H new ATOM 0 HE1 MET A 9 11.387 -8.225 8.057 1.00 75.00 H new ATOM 0 HE2 MET A 9 10.169 -9.463 8.448 1.00 75.00 H new ATOM 0 HE3 MET A 9 10.443 -8.989 6.755 1.00 75.00 H new ATOM 157 N VAL A 10 3.862 -9.315 7.736 1.00 10.00 N ATOM 158 CA VAL A 10 2.684 -8.463 7.914 1.00 10.00 C ATOM 159 C VAL A 10 3.091 -7.190 8.688 1.00 10.00 C ATOM 160 O VAL A 10 4.027 -7.229 9.505 1.00 50.00 O ATOM 161 CB VAL A 10 1.534 -9.249 8.637 1.00 50.00 C ATOM 162 CG1 VAL A 10 1.257 -10.593 7.920 1.00 50.00 C ATOM 163 CG2 VAL A 10 1.845 -9.478 10.127 1.00 50.00 C ATOM 0 H VAL A 10 3.872 -10.130 8.350 1.00 10.00 H new ATOM 0 HA VAL A 10 2.296 -8.164 6.940 1.00 10.00 H new ATOM 0 HB VAL A 10 0.635 -8.635 8.584 1.00 50.00 H new ATOM 0 HG11 VAL A 10 0.457 -11.123 8.437 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.959 -10.401 6.889 1.00 50.00 H new ATOM 0 HG13 VAL A 10 2.160 -11.203 7.929 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.024 -10.025 10.590 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.765 -10.055 10.222 1.00 50.00 H new ATOM 0 HG23 VAL A 10 1.967 -8.516 10.625 1.00 50.00 H new ATOM 173 N GLY A 11 2.417 -6.066 8.411 1.00 10.00 N ATOM 174 CA GLY A 11 2.805 -4.787 9.011 1.00 10.00 C ATOM 175 C GLY A 11 3.881 -4.063 8.197 1.00 10.00 C ATOM 176 O GLY A 11 4.463 -3.082 8.683 1.00 50.00 O ATOM 0 H GLY A 11 1.613 -6.017 7.785 1.00 10.00 H new ATOM 0 HA2 GLY A 11 1.926 -4.148 9.097 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.173 -4.960 10.022 1.00 10.00 H new ATOM 180 N ASP A 12 4.153 -4.568 6.967 1.00 10.00 N ATOM 181 CA ASP A 12 5.219 -4.037 6.084 1.00 10.00 C ATOM 182 C ASP A 12 4.924 -2.567 5.714 1.00 10.00 C ATOM 183 O ASP A 12 3.950 -2.292 5.019 1.00 50.00 O ATOM 184 CB ASP A 12 5.327 -4.906 4.788 1.00 50.00 C ATOM 185 CG ASP A 12 6.544 -4.591 3.877 1.00 50.00 C ATOM 186 OD1 ASP A 12 7.388 -3.729 4.218 1.00 50.00 O ATOM 187 OD2 ASP A 12 6.655 -5.219 2.800 1.00 50.00 O ATOM 0 H ASP A 12 3.641 -5.352 6.562 1.00 10.00 H new ATOM 0 HA ASP A 12 6.169 -4.080 6.618 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.373 -5.956 5.077 1.00 50.00 H new ATOM 0 HB3 ASP A 12 4.415 -4.775 4.206 1.00 50.00 H new ATOM 192 N THR A 13 5.790 -1.640 6.153 1.00 10.00 N ATOM 193 CA THR A 13 5.514 -0.202 6.067 1.00 10.00 C ATOM 194 C THR A 13 5.638 0.288 4.615 1.00 10.00 C ATOM 195 O THR A 13 6.712 0.228 4.015 1.00 50.00 O ATOM 196 CB THR A 13 6.473 0.602 6.983 1.00 50.00 C ATOM 197 OG1 THR A 13 6.506 -0.022 8.278 1.00 50.00 O ATOM 198 CG2 THR A 13 6.041 2.081 7.129 1.00 50.00 C ATOM 0 H THR A 13 6.692 -1.865 6.573 1.00 10.00 H new ATOM 0 HA THR A 13 4.492 -0.037 6.407 1.00 10.00 H new ATOM 0 HB THR A 13 7.462 0.598 6.526 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.111 0.477 8.866 1.00 50.00 H new ATOM 0 HG21 THR A 13 6.743 2.603 7.779 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.033 2.556 6.148 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.042 2.127 7.563 1.00 50.00 H new ATOM 206 N VAL A 14 4.504 0.723 4.058 1.00 10.00 N ATOM 207 CA VAL A 14 4.383 1.233 2.686 1.00 10.00 C ATOM 208 C VAL A 14 3.595 2.558 2.683 1.00 10.00 C ATOM 209 O VAL A 14 3.202 3.069 3.735 1.00 50.00 O ATOM 210 CB VAL A 14 3.654 0.190 1.755 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.485 -1.104 1.590 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.217 -0.107 2.271 1.00 50.00 C ATOM 0 H VAL A 14 3.618 0.731 4.563 1.00 10.00 H new ATOM 0 HA VAL A 14 5.389 1.401 2.300 1.00 10.00 H new ATOM 0 HB VAL A 14 3.562 0.635 0.764 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.951 -1.799 0.942 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.450 -0.862 1.145 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.640 -1.564 2.566 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.736 -0.829 1.612 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.270 -0.516 3.280 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.637 0.816 2.284 1.00 50.00 H new ATOM 222 N TRP A 15 3.375 3.095 1.482 1.00 10.00 N ATOM 223 CA TRP A 15 2.531 4.266 1.230 1.00 10.00 C ATOM 224 C TRP A 15 1.472 3.863 0.197 1.00 10.00 C ATOM 225 O TRP A 15 1.775 3.100 -0.728 1.00 50.00 O ATOM 226 CB TRP A 15 3.385 5.446 0.684 1.00 50.00 C ATOM 227 CG TRP A 15 4.456 5.957 1.630 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.422 5.979 3.001 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.721 6.539 1.263 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.575 6.531 3.495 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.385 6.885 2.453 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.350 6.798 0.043 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.644 7.477 2.462 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.600 7.388 0.052 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.236 7.723 1.253 1.00 50.00 C ATOM 0 H TRP A 15 3.791 2.716 0.631 1.00 10.00 H new ATOM 0 HA TRP A 15 2.059 4.595 2.156 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.862 5.130 -0.244 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.718 6.272 0.434 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.604 5.614 3.604 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.794 6.657 4.483 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.869 6.542 -0.889 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 8.136 7.733 3.389 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.095 7.594 -0.885 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.212 8.184 1.225 1.00 50.00 H new ATOM 246 N VAL A 16 0.244 4.364 0.350 1.00 10.00 N ATOM 247 CA VAL A 16 -0.846 4.122 -0.610 1.00 10.00 C ATOM 248 C VAL A 16 -1.106 5.425 -1.370 1.00 10.00 C ATOM 249 O VAL A 16 -1.631 6.405 -0.819 1.00 50.00 O ATOM 250 CB VAL A 16 -2.157 3.594 0.095 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.331 3.457 -0.912 1.00 50.00 C ATOM 252 CG2 VAL A 16 -1.881 2.246 0.807 1.00 50.00 C ATOM 0 H VAL A 16 -0.027 4.949 1.141 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.547 3.336 -1.304 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.454 4.329 0.843 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.216 3.091 -0.391 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.546 4.430 -1.355 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -3.056 2.754 -1.698 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -2.794 1.895 1.288 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.550 1.509 0.075 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.104 2.384 1.559 1.00 50.00 H new ATOM 262 N ARG A 17 -0.671 5.426 -2.633 1.00 10.00 N ATOM 263 CA ARG A 17 -0.686 6.598 -3.498 1.00 10.00 C ATOM 264 C ARG A 17 -2.062 6.756 -4.175 1.00 10.00 C ATOM 265 O ARG A 17 -2.336 6.173 -5.225 1.00 50.00 O ATOM 266 CB ARG A 17 0.492 6.478 -4.505 1.00 50.00 C ATOM 267 CG ARG A 17 0.722 7.726 -5.366 1.00 50.00 C ATOM 268 CD ARG A 17 2.047 7.689 -6.143 1.00 50.00 C ATOM 269 NE ARG A 17 2.145 6.578 -7.106 1.00 50.00 N ATOM 270 CZ ARG A 17 3.116 6.463 -8.032 1.00 50.00 C ATOM 271 NH1 ARG A 17 4.080 7.380 -8.136 1.00 75.00 N ATOM 272 NH2 ARG A 17 3.117 5.427 -8.848 1.00 75.00 N ATOM 0 H ARG A 17 -0.293 4.595 -3.087 1.00 10.00 H new ATOM 0 HA ARG A 17 -0.540 7.511 -2.920 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.406 6.260 -3.952 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.307 5.628 -5.162 1.00 50.00 H new ATOM 0 HG2 ARG A 17 -0.103 7.830 -6.071 1.00 50.00 H new ATOM 0 HG3 ARG A 17 0.708 8.609 -4.726 1.00 50.00 H new ATOM 0 HD2 ARG A 17 2.170 8.631 -6.677 1.00 50.00 H new ATOM 0 HD3 ARG A 17 2.871 7.615 -5.433 1.00 50.00 H new ATOM 0 HE ARG A 17 1.432 5.850 -7.069 1.00 50.00 H new ATOM 0 HH11 ARG A 17 4.089 8.184 -7.508 1.00 75.00 H new ATOM 0 HH12 ARG A 17 4.808 7.277 -8.843 1.00 75.00 H new ATOM 0 HH21 ARG A 17 2.386 4.720 -8.775 1.00 75.00 H new ATOM 0 HH22 ARG A 17 3.849 5.333 -9.552 1.00 75.00 H new ATOM 286 N ARG A 18 -2.925 7.561 -3.529 1.00 10.00 N ATOM 287 CA ARG A 18 -4.327 7.783 -3.929 1.00 10.00 C ATOM 288 C ARG A 18 -4.388 8.804 -5.081 1.00 10.00 C ATOM 289 O ARG A 18 -3.506 9.656 -5.196 1.00 50.00 O ATOM 290 CB ARG A 18 -5.119 8.297 -2.689 1.00 50.00 C ATOM 291 CG ARG A 18 -6.613 8.607 -2.930 1.00 50.00 C ATOM 292 CD ARG A 18 -7.310 9.180 -1.685 1.00 50.00 C ATOM 293 NE ARG A 18 -6.684 10.434 -1.223 1.00 75.00 N ATOM 294 CZ ARG A 18 -7.127 11.194 -0.202 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.207 10.847 0.496 1.00 75.00 N ATOM 296 NH2 ARG A 18 -6.461 12.297 0.121 1.00 75.00 N ATOM 0 H ARG A 18 -2.661 8.087 -2.696 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.772 6.853 -4.282 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -5.045 7.550 -1.898 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.634 9.201 -2.320 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.704 9.318 -3.751 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -7.123 7.695 -3.239 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -8.361 9.362 -1.911 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -7.279 8.443 -0.882 1.00 50.00 H new ATOM 0 HE ARG A 18 -5.849 10.751 -1.716 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.714 9.993 0.261 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -8.527 11.435 1.266 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -5.625 12.560 -0.402 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -6.785 12.881 0.892 1.00 75.00 H new ATOM 443 N ARG A 27 -1.420 11.484 -5.256 1.00 10.00 N ATOM 444 CA ARG A 27 -0.800 11.936 -4.002 1.00 10.00 C ATOM 445 C ARG A 27 -0.706 10.750 -3.022 1.00 10.00 C ATOM 446 O ARG A 27 -1.711 10.051 -2.794 1.00 50.00 O ATOM 447 CB ARG A 27 -1.651 13.096 -3.423 1.00 50.00 C ATOM 448 CG ARG A 27 -1.061 13.818 -2.196 1.00 50.00 C ATOM 449 CD ARG A 27 -1.977 14.954 -1.692 1.00 50.00 C ATOM 450 NE ARG A 27 -2.263 15.953 -2.746 1.00 50.00 N ATOM 451 CZ ARG A 27 -3.167 16.950 -2.655 1.00 75.00 C ATOM 452 NH1 ARG A 27 -3.898 17.119 -1.553 1.00 75.00 N ATOM 453 NH2 ARG A 27 -3.346 17.768 -3.686 1.00 75.00 N ATOM 0 HA ARG A 27 0.212 12.302 -4.176 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -1.811 13.832 -4.211 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.630 12.702 -3.152 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.903 13.097 -1.393 1.00 50.00 H new ATOM 0 HG3 ARG A 27 -0.084 14.228 -2.453 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -2.914 14.530 -1.332 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -1.505 15.449 -0.843 1.00 50.00 H new ATOM 0 HE ARG A 27 -1.732 15.882 -3.614 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -3.779 16.489 -0.760 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -4.577 17.879 -1.503 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -2.802 17.640 -4.539 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -4.028 18.524 -3.625 1.00 75.00 H new ATOM 467 N TRP A 28 0.495 10.507 -2.457 1.00 10.00 N ATOM 468 CA TRP A 28 0.725 9.371 -1.546 1.00 10.00 C ATOM 469 C TRP A 28 0.237 9.699 -0.133 1.00 10.00 C ATOM 470 O TRP A 28 0.299 10.853 0.309 1.00 50.00 O ATOM 471 CB TRP A 28 2.219 8.902 -1.538 1.00 50.00 C ATOM 472 CG TRP A 28 3.230 9.871 -0.938 1.00 50.00 C ATOM 473 CD1 TRP A 28 3.977 10.800 -1.602 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.625 9.972 0.447 1.00 50.00 C ATOM 475 NE1 TRP A 28 4.785 11.478 -0.727 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.592 10.985 0.533 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.250 9.306 1.618 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.187 11.348 1.736 1.00 50.00 C ATOM 479 CZ3 TRP A 28 3.841 9.663 2.814 1.00 50.00 C ATOM 480 CH2 TRP A 28 4.801 10.676 2.865 1.00 50.00 C ATOM 0 H TRP A 28 1.320 11.085 -2.617 1.00 10.00 H new ATOM 0 HA TRP A 28 0.139 8.534 -1.925 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.279 7.962 -0.989 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.516 8.691 -2.565 1.00 50.00 H new ATOM 0 HD1 TRP A 28 3.937 10.976 -2.667 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.427 12.230 -0.976 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.508 8.522 1.587 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 5.928 12.133 1.779 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 3.557 9.152 3.722 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.248 10.935 3.814 1.00 50.00 H new ATOM 491 N LYS A 29 -0.257 8.664 0.552 1.00 10.00 N ATOM 492 CA LYS A 29 -0.670 8.724 1.964 1.00 10.00 C ATOM 493 C LYS A 29 0.188 7.717 2.742 1.00 10.00 C ATOM 494 O LYS A 29 0.470 6.631 2.227 1.00 50.00 O ATOM 495 CB LYS A 29 -2.182 8.364 2.099 1.00 50.00 C ATOM 496 CG LYS A 29 -3.146 9.231 1.262 1.00 50.00 C ATOM 497 CD LYS A 29 -4.652 8.925 1.501 1.00 50.00 C ATOM 498 CE LYS A 29 -5.218 9.505 2.818 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.695 8.841 4.049 1.00 75.00 N ATOM 0 H LYS A 29 -0.385 7.741 0.136 1.00 10.00 H new ATOM 0 HA LYS A 29 -0.529 9.730 2.360 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.317 7.321 1.813 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -2.465 8.445 3.148 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.960 10.281 1.487 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.921 9.087 0.205 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -5.228 9.322 0.665 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.795 7.844 1.502 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -4.984 10.569 2.864 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -6.304 9.417 2.804 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.372 8.970 4.827 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -4.566 7.825 3.867 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -3.782 9.265 4.311 1.00 75.00 H new ATOM 513 N GLY A 30 0.599 8.072 3.968 1.00 10.00 N ATOM 514 CA GLY A 30 1.440 7.195 4.783 1.00 10.00 C ATOM 515 C GLY A 30 1.455 7.617 6.261 1.00 10.00 C ATOM 516 O GLY A 30 1.043 8.735 6.581 1.00 50.00 O ATOM 0 H GLY A 30 0.361 8.959 4.413 1.00 10.00 H new ATOM 0 HA2 GLY A 30 1.078 6.170 4.703 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.458 7.205 4.393 1.00 10.00 H new ATOM 520 N PRO A 31 1.930 6.743 7.208 1.00 10.00 N ATOM 521 CA PRO A 31 2.407 5.373 6.914 1.00 10.00 C ATOM 522 C PRO A 31 1.265 4.323 6.909 1.00 10.00 C ATOM 523 O PRO A 31 0.361 4.352 7.749 1.00 50.00 O ATOM 524 CB PRO A 31 3.409 5.126 8.066 1.00 50.00 C ATOM 525 CG PRO A 31 2.840 5.878 9.238 1.00 50.00 C ATOM 526 CD PRO A 31 2.058 7.055 8.663 1.00 50.00 C ATOM 0 HA PRO A 31 2.842 5.279 5.919 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.504 4.063 8.287 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.404 5.488 7.809 1.00 50.00 H new ATOM 0 HG2 PRO A 31 2.191 5.235 9.833 1.00 50.00 H new ATOM 0 HG3 PRO A 31 3.635 6.226 9.898 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.081 7.151 9.136 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.583 7.997 8.822 1.00 50.00 H new ATOM 534 N TYR A 32 1.303 3.433 5.920 1.00 10.00 N ATOM 535 CA TYR A 32 0.430 2.246 5.831 1.00 10.00 C ATOM 536 C TYR A 32 1.251 0.973 6.028 1.00 10.00 C ATOM 537 O TYR A 32 2.476 1.030 6.138 1.00 50.00 O ATOM 538 CB TYR A 32 -0.322 2.221 4.478 1.00 50.00 C ATOM 539 CG TYR A 32 -1.458 3.243 4.385 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.207 4.592 4.182 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.796 2.843 4.519 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.234 5.504 4.115 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.825 3.758 4.451 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.534 5.087 4.249 1.00 50.00 C ATOM 545 OH TYR A 32 -4.551 6.014 4.174 1.00 50.00 O ATOM 0 H TYR A 32 1.952 3.511 5.137 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.315 2.299 6.625 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.390 2.408 3.674 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.729 1.223 4.317 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.188 4.932 4.075 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -3.024 1.799 4.678 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -2.017 6.550 3.957 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.850 3.434 4.555 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.414 5.563 4.287 1.00 50.00 H new ATOM 555 N THR A 33 0.554 -0.171 6.092 1.00 10.00 N ATOM 556 CA THR A 33 1.152 -1.471 6.426 1.00 10.00 C ATOM 557 C THR A 33 0.508 -2.592 5.585 1.00 10.00 C ATOM 558 O THR A 33 -0.676 -2.878 5.758 1.00 50.00 O ATOM 559 CB THR A 33 0.954 -1.772 7.959 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.419 -1.571 8.324 1.00 50.00 O ATOM 561 CG2 THR A 33 1.846 -0.900 8.869 1.00 50.00 C ATOM 0 H THR A 33 -0.449 -0.220 5.912 1.00 10.00 H new ATOM 0 HA THR A 33 2.218 -1.434 6.201 1.00 10.00 H new ATOM 0 HB THR A 33 1.248 -2.811 8.109 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.535 -1.762 9.278 1.00 50.00 H new ATOM 0 HG21 THR A 33 1.662 -1.156 9.912 1.00 50.00 H new ATOM 0 HG22 THR A 33 2.894 -1.080 8.631 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.612 0.152 8.707 1.00 50.00 H new ATOM 569 N VAL A 34 1.284 -3.209 4.665 1.00 10.00 N ATOM 570 CA VAL A 34 0.849 -4.418 3.945 1.00 10.00 C ATOM 571 C VAL A 34 0.755 -5.591 4.932 1.00 10.00 C ATOM 572 O VAL A 34 1.721 -5.902 5.659 1.00 50.00 O ATOM 573 CB VAL A 34 1.806 -4.804 2.747 1.00 50.00 C ATOM 574 CG1 VAL A 34 1.370 -6.126 2.058 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.889 -3.662 1.716 1.00 50.00 C ATOM 0 H VAL A 34 2.216 -2.885 4.406 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.127 -4.201 3.510 1.00 10.00 H new ATOM 0 HB VAL A 34 2.798 -4.964 3.170 1.00 50.00 H new ATOM 0 HG11 VAL A 34 2.055 -6.353 1.241 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.389 -6.938 2.784 1.00 50.00 H new ATOM 0 HG13 VAL A 34 0.360 -6.015 1.664 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.554 -3.954 0.903 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.895 -3.459 1.317 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.277 -2.765 2.198 1.00 50.00 H new ATOM 585 N LEU A 35 -0.442 -6.178 4.997 1.00 10.00 N ATOM 586 CA LEU A 35 -0.711 -7.401 5.747 1.00 10.00 C ATOM 587 C LEU A 35 -0.573 -8.626 4.822 1.00 10.00 C ATOM 588 O LEU A 35 0.011 -9.644 5.203 1.00 50.00 O ATOM 589 CB LEU A 35 -2.127 -7.343 6.382 1.00 50.00 C ATOM 590 CG LEU A 35 -2.368 -6.205 7.425 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.763 -6.341 8.075 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.249 -6.161 8.494 1.00 50.00 C ATOM 0 H LEU A 35 -1.264 -5.808 4.520 1.00 10.00 H new ATOM 0 HA LEU A 35 0.018 -7.493 6.552 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.858 -7.234 5.581 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.325 -8.299 6.866 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.337 -5.256 6.890 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.908 -5.538 8.797 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.531 -6.279 7.304 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.836 -7.303 8.583 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.453 -5.357 9.201 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.216 -7.112 9.026 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.289 -5.983 8.009 1.00 50.00 H new ATOM 604 N LEU A 36 -1.092 -8.520 3.586 1.00 10.00 N ATOM 605 CA LEU A 36 -1.104 -9.662 2.647 1.00 10.00 C ATOM 606 C LEU A 36 -0.620 -9.223 1.251 1.00 10.00 C ATOM 607 O LEU A 36 -0.909 -8.113 0.804 1.00 50.00 O ATOM 608 CB LEU A 36 -2.519 -10.283 2.567 1.00 50.00 C ATOM 609 CG LEU A 36 -2.611 -11.665 1.853 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.966 -12.765 2.722 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.064 -12.004 1.468 1.00 50.00 C ATOM 0 H LEU A 36 -1.506 -7.665 3.214 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.418 -10.422 3.020 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.906 -10.392 3.580 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.174 -9.583 2.049 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.048 -11.609 0.921 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -2.039 -13.724 2.209 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.917 -12.524 2.894 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -2.486 -12.825 3.678 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.092 -12.974 0.972 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.680 -12.038 2.367 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.449 -11.240 0.793 1.00 50.00 H new ATOM 623 N THR A 37 0.099 -10.131 0.570 1.00 10.00 N ATOM 624 CA THR A 37 0.674 -9.897 -0.761 1.00 10.00 C ATOM 625 C THR A 37 0.085 -10.907 -1.760 1.00 10.00 C ATOM 626 O THR A 37 0.092 -12.119 -1.496 1.00 50.00 O ATOM 627 CB THR A 37 2.234 -10.042 -0.716 1.00 50.00 C ATOM 628 OG1 THR A 37 2.773 -9.158 0.283 1.00 50.00 O ATOM 629 CG2 THR A 37 2.909 -9.762 -2.080 1.00 50.00 C ATOM 0 H THR A 37 0.299 -11.062 0.936 1.00 10.00 H new ATOM 0 HA THR A 37 0.428 -8.884 -1.079 1.00 10.00 H new ATOM 0 HB THR A 37 2.450 -11.080 -0.464 1.00 50.00 H new ATOM 0 HG1 THR A 37 3.748 -9.251 0.311 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.988 -9.879 -1.983 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.534 -10.466 -2.823 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.681 -8.744 -2.397 1.00 50.00 H new ATOM 637 N THR A 38 -0.415 -10.391 -2.896 1.00 10.00 N ATOM 638 CA THR A 38 -0.947 -11.197 -4.017 1.00 10.00 C ATOM 639 C THR A 38 -0.490 -10.548 -5.367 1.00 10.00 C ATOM 640 O THR A 38 -0.087 -9.378 -5.365 1.00 50.00 O ATOM 641 CB THR A 38 -2.526 -11.342 -3.925 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.149 -10.073 -3.699 1.00 50.00 O ATOM 643 CG2 THR A 38 -2.967 -12.328 -2.816 1.00 50.00 C ATOM 0 H THR A 38 -0.463 -9.387 -3.067 1.00 10.00 H new ATOM 0 HA THR A 38 -0.547 -12.210 -3.963 1.00 10.00 H new ATOM 0 HB THR A 38 -2.849 -11.743 -4.886 1.00 50.00 H new ATOM 0 HG1 THR A 38 -2.499 -9.357 -3.857 1.00 50.00 H new ATOM 0 HG21 THR A 38 -4.055 -12.390 -2.796 1.00 50.00 H new ATOM 0 HG22 THR A 38 -2.551 -13.315 -3.020 1.00 50.00 H new ATOM 0 HG23 THR A 38 -2.606 -11.974 -1.850 1.00 50.00 H new ATOM 651 N PRO A 39 -0.469 -11.317 -6.518 1.00 10.00 N ATOM 652 CA PRO A 39 -0.083 -10.777 -7.860 1.00 10.00 C ATOM 653 C PRO A 39 -0.752 -9.418 -8.224 1.00 10.00 C ATOM 654 O PRO A 39 -1.972 -9.359 -8.432 1.00 50.00 O ATOM 655 CB PRO A 39 -0.536 -11.910 -8.815 1.00 50.00 C ATOM 656 CG PRO A 39 -0.348 -13.159 -8.008 1.00 50.00 C ATOM 657 CD PRO A 39 -0.759 -12.785 -6.595 1.00 50.00 C ATOM 0 HA PRO A 39 0.979 -10.539 -7.910 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -1.575 -11.784 -9.120 1.00 50.00 H new ATOM 0 HB3 PRO A 39 0.063 -11.929 -9.725 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -0.961 -13.973 -8.394 1.00 50.00 H new ATOM 0 HG3 PRO A 39 0.688 -13.497 -8.041 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -1.813 -12.995 -6.416 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -0.192 -13.345 -5.851 1.00 50.00 H new ATOM 665 N THR A 40 0.071 -8.339 -8.227 1.00 10.00 N ATOM 666 CA THR A 40 -0.316 -6.952 -8.625 1.00 10.00 C ATOM 667 C THR A 40 -1.433 -6.339 -7.709 1.00 10.00 C ATOM 668 O THR A 40 -2.052 -5.317 -8.046 1.00 50.00 O ATOM 669 CB THR A 40 -0.715 -6.879 -10.153 1.00 50.00 C ATOM 670 OG1 THR A 40 0.153 -7.732 -10.919 1.00 50.00 O ATOM 671 CG2 THR A 40 -0.601 -5.451 -10.736 1.00 50.00 C ATOM 0 H THR A 40 1.049 -8.406 -7.946 1.00 10.00 H new ATOM 0 HA THR A 40 0.570 -6.334 -8.479 1.00 10.00 H new ATOM 0 HB THR A 40 -1.756 -7.197 -10.217 1.00 50.00 H new ATOM 0 HG1 THR A 40 -0.096 -7.687 -11.866 1.00 50.00 H new ATOM 0 HG21 THR A 40 -0.887 -5.463 -11.788 1.00 50.00 H new ATOM 0 HG22 THR A 40 -1.262 -4.780 -10.188 1.00 50.00 H new ATOM 0 HG23 THR A 40 0.427 -5.102 -10.644 1.00 50.00 H new ATOM 679 N ALA A 41 -1.628 -6.941 -6.521 1.00 10.00 N ATOM 680 CA ALA A 41 -2.621 -6.485 -5.531 1.00 10.00 C ATOM 681 C ALA A 41 -2.055 -6.682 -4.116 1.00 10.00 C ATOM 682 O ALA A 41 -1.477 -7.725 -3.812 1.00 50.00 O ATOM 683 CB ALA A 41 -3.951 -7.248 -5.709 1.00 50.00 C ATOM 0 H ALA A 41 -1.100 -7.760 -6.220 1.00 10.00 H new ATOM 0 HA ALA A 41 -2.826 -5.425 -5.683 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -4.672 -6.899 -4.970 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.342 -7.069 -6.711 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -3.779 -8.316 -5.572 1.00 50.00 H new ATOM 689 N LEU A 42 -2.193 -5.669 -3.257 1.00 10.00 N ATOM 690 CA LEU A 42 -1.688 -5.713 -1.875 1.00 10.00 C ATOM 691 C LEU A 42 -2.830 -5.396 -0.915 1.00 10.00 C ATOM 692 O LEU A 42 -3.480 -4.351 -1.038 1.00 50.00 O ATOM 693 CB LEU A 42 -0.513 -4.704 -1.695 1.00 50.00 C ATOM 694 CG LEU A 42 0.779 -5.023 -2.517 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.832 -3.912 -2.374 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.366 -6.395 -2.124 1.00 50.00 C ATOM 0 H LEU A 42 -2.658 -4.793 -3.496 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.307 -6.710 -1.656 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.864 -3.710 -1.974 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.250 -4.664 -0.638 1.00 50.00 H new ATOM 0 HG LEU A 42 0.491 -5.068 -3.567 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.715 -4.170 -2.959 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.419 -2.970 -2.736 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.110 -3.807 -1.325 1.00 50.00 H new ATOM 0 HD21 LEU A 42 2.263 -6.589 -2.712 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.621 -6.392 -1.064 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.630 -7.175 -2.318 1.00 50.00 H new ATOM 708 N LYS A 43 -3.072 -6.304 0.041 1.00 10.00 N ATOM 709 CA LYS A 43 -4.020 -6.058 1.121 1.00 10.00 C ATOM 710 C LYS A 43 -3.279 -5.278 2.197 1.00 10.00 C ATOM 711 O LYS A 43 -2.370 -5.800 2.856 1.00 50.00 O ATOM 712 CB LYS A 43 -4.577 -7.374 1.713 1.00 50.00 C ATOM 713 CG LYS A 43 -5.504 -7.174 2.936 1.00 50.00 C ATOM 714 CD LYS A 43 -6.033 -8.496 3.521 1.00 50.00 C ATOM 715 CE LYS A 43 -7.047 -8.258 4.650 1.00 50.00 C ATOM 716 NZ LYS A 43 -8.205 -7.442 4.188 1.00 75.00 N ATOM 0 H LYS A 43 -2.619 -7.217 0.082 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.874 -5.501 0.737 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.127 -7.905 0.936 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.742 -8.011 2.004 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -4.960 -6.634 3.711 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.349 -6.550 2.645 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.501 -9.081 2.730 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.198 -9.085 3.901 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -7.404 -9.217 5.026 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -6.554 -7.753 5.481 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -8.990 -7.539 4.863 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -7.923 -6.443 4.126 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -8.512 -7.773 3.251 1.00 75.00 H new ATOM 730 N VAL A 44 -3.654 -4.015 2.321 1.00 10.00 N ATOM 731 CA VAL A 44 -3.040 -3.070 3.237 1.00 10.00 C ATOM 732 C VAL A 44 -4.047 -2.751 4.356 1.00 10.00 C ATOM 733 O VAL A 44 -5.243 -2.586 4.089 1.00 50.00 O ATOM 734 CB VAL A 44 -2.623 -1.764 2.457 1.00 50.00 C ATOM 735 CG1 VAL A 44 -1.958 -0.744 3.390 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.710 -2.091 1.244 1.00 50.00 C ATOM 0 H VAL A 44 -4.413 -3.609 1.773 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.139 -3.496 3.678 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.536 -1.313 2.069 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -1.683 0.144 2.821 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.654 -0.467 4.181 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.064 -1.184 3.831 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.443 -1.167 0.730 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.805 -2.587 1.593 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.241 -2.748 0.556 1.00 50.00 H new ATOM 746 N ASP A 45 -3.569 -2.717 5.606 1.00 10.00 N ATOM 747 CA ASP A 45 -4.369 -2.279 6.759 1.00 10.00 C ATOM 748 C ASP A 45 -4.699 -0.783 6.616 1.00 10.00 C ATOM 749 O ASP A 45 -3.845 0.007 6.180 1.00 50.00 O ATOM 750 CB ASP A 45 -3.605 -2.558 8.071 1.00 50.00 C ATOM 751 CG ASP A 45 -4.414 -2.235 9.340 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.343 -2.997 9.667 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.117 -1.227 10.018 1.00 50.00 O ATOM 0 H ASP A 45 -2.617 -2.992 5.848 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.304 -2.839 6.790 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.313 -3.608 8.095 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.686 -1.971 8.078 1.00 50.00 H new ATOM 758 N GLY A 46 -5.938 -0.413 6.957 1.00 10.00 N ATOM 759 CA GLY A 46 -6.445 0.945 6.724 1.00 10.00 C ATOM 760 C GLY A 46 -7.191 1.056 5.397 1.00 10.00 C ATOM 761 O GLY A 46 -7.913 2.027 5.169 1.00 50.00 O ATOM 0 H GLY A 46 -6.612 -1.039 7.398 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -7.111 1.228 7.539 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -5.613 1.649 6.732 1.00 10.00 H new ATOM 765 N ILE A 47 -7.006 0.050 4.520 1.00 10.00 N ATOM 766 CA ILE A 47 -7.682 -0.048 3.215 1.00 10.00 C ATOM 767 C ILE A 47 -8.846 -1.060 3.315 1.00 10.00 C ATOM 768 O ILE A 47 -8.749 -2.034 4.067 1.00 50.00 O ATOM 769 CB ILE A 47 -6.649 -0.480 2.107 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.508 0.589 1.967 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.323 -0.766 0.748 1.00 50.00 C ATOM 772 CD1 ILE A 47 -5.967 1.997 1.614 1.00 50.00 C ATOM 0 H ILE A 47 -6.373 -0.728 4.703 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.089 0.924 2.936 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.203 -1.420 2.432 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -4.956 0.631 2.906 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -4.810 0.251 1.201 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.566 -1.059 0.021 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.047 -1.573 0.864 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -7.833 0.132 0.399 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.101 2.655 1.542 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.490 1.980 0.658 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -6.639 2.366 2.389 1.00 50.00 H new ATOM 784 N ALA A 48 -9.927 -0.808 2.537 1.00 10.00 N ATOM 785 CA ALA A 48 -11.170 -1.614 2.559 1.00 10.00 C ATOM 786 C ALA A 48 -10.897 -3.117 2.360 1.00 10.00 C ATOM 787 O ALA A 48 -11.371 -3.946 3.148 1.00 50.00 O ATOM 788 CB ALA A 48 -12.159 -1.083 1.498 1.00 50.00 C ATOM 0 H ALA A 48 -9.960 -0.035 1.873 1.00 10.00 H new ATOM 0 HA ALA A 48 -11.617 -1.509 3.548 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.071 -1.680 1.519 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.401 -0.043 1.715 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -11.704 -1.151 0.510 1.00 50.00 H new ATOM 794 N ALA A 49 -10.109 -3.462 1.316 1.00 10.00 N ATOM 795 CA ALA A 49 -9.701 -4.857 1.065 1.00 10.00 C ATOM 796 C ALA A 49 -8.322 -4.945 0.362 1.00 10.00 C ATOM 797 O ALA A 49 -7.392 -5.533 0.911 1.00 50.00 O ATOM 798 CB ALA A 49 -10.786 -5.567 0.242 1.00 50.00 C ATOM 0 H ALA A 49 -9.746 -2.793 0.637 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.591 -5.358 2.027 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.485 -6.598 0.056 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.726 -5.557 0.794 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.918 -5.050 -0.709 1.00 50.00 H new ATOM 804 N TRP A 50 -8.188 -4.332 -0.836 1.00 10.00 N ATOM 805 CA TRP A 50 -6.929 -4.382 -1.646 1.00 10.00 C ATOM 806 C TRP A 50 -6.679 -3.038 -2.361 1.00 10.00 C ATOM 807 O TRP A 50 -7.608 -2.262 -2.590 1.00 50.00 O ATOM 808 CB TRP A 50 -6.962 -5.528 -2.717 1.00 50.00 C ATOM 809 CG TRP A 50 -6.929 -6.942 -2.164 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.826 -7.649 -1.765 1.00 50.00 C ATOM 811 CD2 TRP A 50 -8.051 -7.823 -1.970 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.196 -8.892 -1.313 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.552 -9.025 -1.431 1.00 50.00 C ATOM 814 CE3 TRP A 50 -9.425 -7.703 -2.192 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -8.384 -10.098 -1.112 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.250 -8.766 -1.880 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.728 -9.949 -1.343 1.00 50.00 C ATOM 0 H TRP A 50 -8.935 -3.792 -1.273 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.119 -4.584 -0.945 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.864 -5.413 -3.319 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -6.112 -5.399 -3.388 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.811 -7.282 -1.801 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -5.561 -9.602 -0.948 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.836 -6.792 -2.602 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -7.985 -11.012 -0.698 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -11.313 -8.683 -2.053 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -10.398 -10.762 -1.105 1.00 50.00 H new ATOM 828 N ILE A 51 -5.400 -2.785 -2.713 1.00 10.00 N ATOM 829 CA ILE A 51 -4.988 -1.699 -3.636 1.00 10.00 C ATOM 830 C ILE A 51 -4.127 -2.316 -4.752 1.00 10.00 C ATOM 831 O ILE A 51 -3.312 -3.208 -4.489 1.00 50.00 O ATOM 832 CB ILE A 51 -4.172 -0.545 -2.908 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.045 0.201 -1.853 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.574 0.478 -3.912 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.224 0.990 -2.421 1.00 50.00 C ATOM 0 H ILE A 51 -4.615 -3.333 -2.362 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.890 -1.237 -4.038 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.347 -1.038 -2.395 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.428 -0.530 -1.140 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.406 0.886 -1.295 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -3.026 1.246 -3.366 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.896 -0.035 -4.594 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.379 0.942 -4.481 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.766 1.471 -1.607 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.855 1.750 -3.110 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.893 0.313 -2.952 1.00 50.00 H new ATOM 847 N HIS A 52 -4.329 -1.844 -5.993 1.00 10.00 N ATOM 848 CA HIS A 52 -3.507 -2.228 -7.154 1.00 10.00 C ATOM 849 C HIS A 52 -2.055 -1.730 -6.932 1.00 10.00 C ATOM 850 O HIS A 52 -1.859 -0.606 -6.466 1.00 50.00 O ATOM 851 CB HIS A 52 -4.130 -1.613 -8.435 1.00 50.00 C ATOM 852 CG HIS A 52 -3.515 -2.068 -9.728 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.362 -1.524 -10.249 1.00 50.00 N ATOM 854 CD2 HIS A 52 -3.892 -3.038 -10.592 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.063 -2.138 -11.374 1.00 50.00 C ATOM 856 NE2 HIS A 52 -2.973 -3.056 -11.602 1.00 50.00 N ATOM 0 H HIS A 52 -5.071 -1.182 -6.221 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.481 -3.311 -7.271 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.193 -1.852 -8.453 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.048 -0.528 -8.374 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.757 -3.678 -10.500 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.212 -1.923 -12.004 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -2.991 -3.683 -12.406 1.00 50.00 H new ATOM 865 N ALA A 53 -1.064 -2.565 -7.309 1.00 10.00 N ATOM 866 CA ALA A 53 0.376 -2.371 -6.959 1.00 10.00 C ATOM 867 C ALA A 53 0.991 -1.043 -7.478 1.00 10.00 C ATOM 868 O ALA A 53 1.996 -0.574 -6.935 1.00 50.00 O ATOM 869 CB ALA A 53 1.204 -3.575 -7.457 1.00 50.00 C ATOM 0 H ALA A 53 -1.232 -3.401 -7.869 1.00 10.00 H new ATOM 0 HA ALA A 53 0.414 -2.305 -5.872 1.00 10.00 H new ATOM 0 HB1 ALA A 53 2.253 -3.427 -7.199 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.839 -4.487 -6.985 1.00 50.00 H new ATOM 0 HB3 ALA A 53 1.106 -3.662 -8.539 1.00 50.00 H new ATOM 875 N ALA A 54 0.381 -0.451 -8.519 1.00 10.00 N ATOM 876 CA ALA A 54 0.825 0.850 -9.086 1.00 10.00 C ATOM 877 C ALA A 54 0.504 2.050 -8.156 1.00 10.00 C ATOM 878 O ALA A 54 1.045 3.147 -8.333 1.00 50.00 O ATOM 879 CB ALA A 54 0.212 1.063 -10.474 1.00 50.00 C ATOM 0 H ALA A 54 -0.428 -0.851 -8.994 1.00 10.00 H new ATOM 0 HA ALA A 54 1.910 0.805 -9.176 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.546 2.019 -10.876 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.528 0.259 -11.139 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.875 1.062 -10.396 1.00 50.00 H new ATOM 885 N HIS A 55 -0.381 1.829 -7.174 1.00 10.00 N ATOM 886 CA HIS A 55 -0.767 2.842 -6.168 1.00 10.00 C ATOM 887 C HIS A 55 -0.350 2.395 -4.750 1.00 10.00 C ATOM 888 O HIS A 55 -0.939 2.828 -3.754 1.00 50.00 O ATOM 889 CB HIS A 55 -2.290 3.128 -6.250 1.00 50.00 C ATOM 890 CG HIS A 55 -2.716 3.788 -7.535 1.00 50.00 C ATOM 891 ND1 HIS A 55 -2.375 5.083 -7.860 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.427 3.320 -8.586 1.00 50.00 C ATOM 893 CE1 HIS A 55 -2.854 5.377 -9.048 1.00 50.00 C ATOM 894 NE2 HIS A 55 -3.494 4.329 -9.513 1.00 50.00 N ATOM 0 H HIS A 55 -0.856 0.935 -7.050 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.238 3.770 -6.386 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.833 2.190 -6.137 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.576 3.765 -5.413 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -1.834 5.715 -7.270 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -3.861 2.335 -8.678 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -2.740 6.323 -9.557 1.00 50.00 H new ATOM 903 N VAL A 56 0.665 1.519 -4.671 1.00 10.00 N ATOM 904 CA VAL A 56 1.397 1.229 -3.422 1.00 10.00 C ATOM 905 C VAL A 56 2.897 1.367 -3.720 1.00 10.00 C ATOM 906 O VAL A 56 3.365 0.902 -4.765 1.00 50.00 O ATOM 907 CB VAL A 56 1.125 -0.215 -2.831 1.00 50.00 C ATOM 908 CG1 VAL A 56 1.868 -0.413 -1.485 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.382 -0.505 -2.661 1.00 50.00 C ATOM 0 H VAL A 56 1.004 0.989 -5.474 1.00 10.00 H new ATOM 0 HA VAL A 56 1.048 1.935 -2.669 1.00 10.00 H new ATOM 0 HB VAL A 56 1.514 -0.929 -3.556 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.664 -1.412 -1.101 1.00 50.00 H new ATOM 0 HG12 VAL A 56 2.940 -0.296 -1.641 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.522 0.330 -0.766 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.516 -1.507 -2.253 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.819 0.226 -1.980 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.877 -0.439 -3.630 1.00 50.00 H new ATOM 919 N LYS A 57 3.645 2.023 -2.814 1.00 10.00 N ATOM 920 CA LYS A 57 5.109 2.176 -2.927 1.00 10.00 C ATOM 921 C LYS A 57 5.741 1.924 -1.553 1.00 10.00 C ATOM 922 O LYS A 57 5.245 2.434 -0.551 1.00 50.00 O ATOM 923 CB LYS A 57 5.488 3.591 -3.446 1.00 50.00 C ATOM 924 CG LYS A 57 4.916 3.934 -4.843 1.00 50.00 C ATOM 925 CD LYS A 57 5.517 5.219 -5.455 1.00 50.00 C ATOM 926 CE LYS A 57 7.036 5.107 -5.675 1.00 50.00 C ATOM 927 NZ LYS A 57 7.559 6.194 -6.548 1.00 75.00 N ATOM 0 H LYS A 57 3.252 2.463 -1.982 1.00 10.00 H new ATOM 0 HA LYS A 57 5.488 1.451 -3.648 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.136 4.334 -2.730 1.00 50.00 H new ATOM 0 HB3 LYS A 57 6.574 3.673 -3.482 1.00 50.00 H new ATOM 0 HG2 LYS A 57 5.101 3.098 -5.518 1.00 50.00 H new ATOM 0 HG3 LYS A 57 3.835 4.049 -4.766 1.00 50.00 H new ATOM 0 HD2 LYS A 57 5.029 5.428 -6.407 1.00 50.00 H new ATOM 0 HD3 LYS A 57 5.309 6.063 -4.798 1.00 50.00 H new ATOM 0 HE2 LYS A 57 7.545 5.141 -4.711 1.00 50.00 H new ATOM 0 HE3 LYS A 57 7.266 4.141 -6.123 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 8.586 6.079 -6.669 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.094 6.147 -7.477 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.363 7.116 -6.109 1.00 75.00 H new ATOM 941 N ALA A 58 6.841 1.156 -1.529 1.00 10.00 N ATOM 942 CA ALA A 58 7.496 0.705 -0.287 1.00 10.00 C ATOM 943 C ALA A 58 8.124 1.875 0.499 1.00 10.00 C ATOM 944 O ALA A 58 8.724 2.783 -0.085 1.00 50.00 O ATOM 945 CB ALA A 58 8.556 -0.363 -0.616 1.00 50.00 C ATOM 0 H ALA A 58 7.306 0.827 -2.375 1.00 10.00 H new ATOM 0 HA ALA A 58 6.731 0.269 0.355 1.00 10.00 H new ATOM 0 HB1 ALA A 58 9.037 -0.693 0.304 1.00 50.00 H new ATOM 0 HB2 ALA A 58 8.077 -1.214 -1.101 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.305 0.061 -1.285 1.00 50.00 H new ATOM 951 N ALA A 59 7.949 1.836 1.827 1.00 10.00 N ATOM 952 CA ALA A 59 8.551 2.777 2.791 1.00 10.00 C ATOM 953 C ALA A 59 9.492 2.002 3.729 1.00 10.00 C ATOM 954 O ALA A 59 9.536 0.770 3.678 1.00 50.00 O ATOM 955 CB ALA A 59 7.453 3.498 3.587 1.00 50.00 C ATOM 0 H ALA A 59 7.368 1.129 2.277 1.00 10.00 H new ATOM 0 HA ALA A 59 9.126 3.533 2.257 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.911 4.189 4.295 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.811 4.052 2.902 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.857 2.765 4.130 1.00 50.00 H new