USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 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 40 THR OG1 : rot -96:sc= 0.867 USER MOD Set 1.2: A 52 HIS : no HD1:sc= 0.864 K(o=1.7,f=-2.3!) USER MOD Single : A 9 MET CE :methyl 164:sc= -0.0523 (180deg=-0.369) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -170:sc=-0.00701 (180deg=-0.124) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.247 USER MOD Single : A 37 THR OG1 : rot 24:sc= 0.0642 USER MOD Single : A 38 THR OG1 : rot -153:sc= 1.29 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 HIS : no HE2:sc= -0.0751 X(o=-0.075,f=-0.049) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 6.308 -10.154 5.400 1.00 10.00 N ATOM 141 CA MET A 9 5.980 -10.012 6.829 1.00 10.00 C ATOM 142 C MET A 9 4.803 -9.031 7.019 1.00 10.00 C ATOM 143 O MET A 9 4.767 -7.957 6.400 1.00 50.00 O ATOM 144 CB MET A 9 7.230 -9.575 7.662 1.00 50.00 C ATOM 145 CG MET A 9 7.823 -8.196 7.315 1.00 50.00 C ATOM 146 SD MET A 9 9.283 -7.780 8.300 1.00 50.00 S ATOM 147 CE MET A 9 10.459 -9.037 7.784 1.00 75.00 C ATOM 0 HA MET A 9 5.671 -10.988 7.204 1.00 10.00 H new ATOM 0 HB2 MET A 9 6.957 -9.576 8.717 1.00 50.00 H new ATOM 0 HB3 MET A 9 8.009 -10.327 7.533 1.00 50.00 H new ATOM 0 HG2 MET A 9 8.088 -8.177 6.258 1.00 50.00 H new ATOM 0 HG3 MET A 9 7.061 -7.431 7.466 1.00 50.00 H new ATOM 0 HE1 MET A 9 11.464 -8.740 8.084 1.00 75.00 H new ATOM 0 HE2 MET A 9 10.206 -9.987 8.255 1.00 75.00 H new ATOM 0 HE3 MET A 9 10.421 -9.148 6.700 1.00 75.00 H new ATOM 157 N VAL A 10 3.835 -9.458 7.841 1.00 10.00 N ATOM 158 CA VAL A 10 2.593 -8.723 8.127 1.00 10.00 C ATOM 159 C VAL A 10 2.911 -7.390 8.820 1.00 10.00 C ATOM 160 O VAL A 10 3.739 -7.351 9.721 1.00 50.00 O ATOM 161 CB VAL A 10 1.637 -9.609 9.016 1.00 50.00 C ATOM 162 CG1 VAL A 10 1.229 -10.896 8.258 1.00 50.00 C ATOM 163 CG2 VAL A 10 2.294 -9.971 10.375 1.00 50.00 C ATOM 0 H VAL A 10 3.894 -10.346 8.339 1.00 10.00 H new ATOM 0 HA VAL A 10 2.084 -8.502 7.189 1.00 10.00 H new ATOM 0 HB VAL A 10 0.743 -9.022 9.223 1.00 50.00 H new ATOM 0 HG11 VAL A 10 0.570 -11.495 8.886 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.709 -10.627 7.339 1.00 50.00 H new ATOM 0 HG13 VAL A 10 2.121 -11.473 8.015 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.606 -10.582 10.960 1.00 50.00 H new ATOM 0 HG22 VAL A 10 3.213 -10.529 10.197 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.524 -9.057 10.923 1.00 50.00 H new ATOM 173 N GLY A 11 2.258 -6.300 8.389 1.00 10.00 N ATOM 174 CA GLY A 11 2.626 -4.968 8.850 1.00 10.00 C ATOM 175 C GLY A 11 3.602 -4.251 7.922 1.00 10.00 C ATOM 176 O GLY A 11 4.165 -3.222 8.316 1.00 50.00 O ATOM 0 H GLY A 11 1.481 -6.321 7.728 1.00 10.00 H new ATOM 0 HA2 GLY A 11 1.724 -4.365 8.951 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.071 -5.045 9.842 1.00 10.00 H new ATOM 180 N ASP A 12 3.815 -4.821 6.702 1.00 10.00 N ATOM 181 CA ASP A 12 4.780 -4.304 5.695 1.00 10.00 C ATOM 182 C ASP A 12 4.557 -2.786 5.423 1.00 10.00 C ATOM 183 O ASP A 12 3.535 -2.391 4.855 1.00 50.00 O ATOM 184 CB ASP A 12 4.639 -5.142 4.389 1.00 50.00 C ATOM 185 CG ASP A 12 5.681 -4.885 3.278 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.577 -4.031 3.433 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.631 -5.599 2.240 1.00 50.00 O ATOM 0 H ASP A 12 3.318 -5.656 6.391 1.00 10.00 H new ATOM 0 HA ASP A 12 5.794 -4.406 6.081 1.00 10.00 H new ATOM 0 HB2 ASP A 12 4.682 -6.198 4.657 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.648 -4.959 3.974 1.00 50.00 H new ATOM 192 N THR A 13 5.543 -1.963 5.818 1.00 10.00 N ATOM 193 CA THR A 13 5.410 -0.502 5.838 1.00 10.00 C ATOM 194 C THR A 13 5.432 0.057 4.400 1.00 10.00 C ATOM 195 O THR A 13 6.461 0.028 3.729 1.00 50.00 O ATOM 196 CB THR A 13 6.550 0.137 6.694 1.00 50.00 C ATOM 197 OG1 THR A 13 6.620 -0.517 7.979 1.00 50.00 O ATOM 198 CG2 THR A 13 6.337 1.655 6.905 1.00 50.00 C ATOM 0 H THR A 13 6.455 -2.296 6.132 1.00 10.00 H new ATOM 0 HA THR A 13 4.454 -0.245 6.294 1.00 10.00 H new ATOM 0 HB THR A 13 7.484 0.001 6.148 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.337 -0.115 8.512 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.153 2.057 7.505 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.316 2.157 5.938 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.391 1.821 7.421 1.00 50.00 H new ATOM 206 N VAL A 14 4.256 0.520 3.925 1.00 10.00 N ATOM 207 CA VAL A 14 4.066 1.064 2.562 1.00 10.00 C ATOM 208 C VAL A 14 3.299 2.397 2.608 1.00 10.00 C ATOM 209 O VAL A 14 2.935 2.876 3.683 1.00 50.00 O ATOM 210 CB VAL A 14 3.306 0.053 1.621 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.093 -1.270 1.451 1.00 50.00 C ATOM 212 CG2 VAL A 14 1.854 -0.195 2.111 1.00 50.00 C ATOM 0 H VAL A 14 3.402 0.527 4.483 1.00 10.00 H new ATOM 0 HA VAL A 14 5.061 1.230 2.149 1.00 10.00 H new ATOM 0 HB VAL A 14 3.238 0.511 0.634 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.538 -1.942 0.796 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.068 -1.059 1.013 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.227 -1.741 2.425 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.358 -0.897 1.440 1.00 50.00 H new ATOM 0 HG22 VAL A 14 1.876 -0.610 3.118 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.307 0.748 2.119 1.00 50.00 H new ATOM 222 N TRP A 15 3.079 2.972 1.420 1.00 10.00 N ATOM 223 CA TRP A 15 2.318 4.212 1.201 1.00 10.00 C ATOM 224 C TRP A 15 1.289 3.954 0.095 1.00 10.00 C ATOM 225 O TRP A 15 1.506 3.077 -0.749 1.00 50.00 O ATOM 226 CB TRP A 15 3.280 5.369 0.793 1.00 50.00 C ATOM 227 CG TRP A 15 4.241 5.809 1.883 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.014 5.805 3.230 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.577 6.317 1.718 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.102 6.280 3.900 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.079 6.598 3.002 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.395 6.555 0.618 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.352 7.110 3.214 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.666 7.063 0.828 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.133 7.336 2.118 1.00 50.00 C ATOM 0 H TRP A 15 3.438 2.574 0.552 1.00 10.00 H new ATOM 0 HA TRP A 15 1.809 4.508 2.118 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.857 5.054 -0.076 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.683 6.228 0.485 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.100 5.472 3.699 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.174 6.382 4.912 1.00 50.00 H new ATOM 0 HE3 TRP A 15 6.045 6.347 -0.382 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 7.711 7.322 4.210 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.308 7.252 -0.019 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.129 7.733 2.249 1.00 50.00 H new ATOM 246 N VAL A 16 0.176 4.709 0.087 1.00 10.00 N ATOM 247 CA VAL A 16 -0.867 4.585 -0.957 1.00 10.00 C ATOM 248 C VAL A 16 -0.843 5.833 -1.860 1.00 10.00 C ATOM 249 O VAL A 16 -1.298 6.920 -1.478 1.00 50.00 O ATOM 250 CB VAL A 16 -2.313 4.354 -0.368 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.392 4.356 -1.492 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.366 3.032 0.435 1.00 50.00 C ATOM 0 H VAL A 16 -0.028 5.416 0.794 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.633 3.696 -1.542 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.535 5.181 0.306 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.376 4.194 -1.052 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.378 5.316 -2.008 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -3.177 3.559 -2.204 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.370 2.889 0.834 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -2.113 2.198 -0.220 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.652 3.077 1.257 1.00 50.00 H new ATOM 262 N ARG A 17 -0.288 5.626 -3.058 1.00 10.00 N ATOM 263 CA ARG A 17 -0.131 6.626 -4.115 1.00 10.00 C ATOM 264 C ARG A 17 -1.458 6.759 -4.909 1.00 10.00 C ATOM 265 O ARG A 17 -1.801 5.881 -5.704 1.00 50.00 O ATOM 266 CB ARG A 17 1.039 6.142 -5.022 1.00 50.00 C ATOM 267 CG ARG A 17 1.354 7.039 -6.224 1.00 50.00 C ATOM 268 CD ARG A 17 2.365 6.406 -7.198 1.00 50.00 C ATOM 269 NE ARG A 17 2.621 7.271 -8.368 1.00 50.00 N ATOM 270 CZ ARG A 17 2.881 6.839 -9.617 1.00 50.00 C ATOM 271 NH1 ARG A 17 2.929 5.539 -9.898 1.00 75.00 N ATOM 272 NH2 ARG A 17 3.094 7.718 -10.587 1.00 75.00 N ATOM 0 H ARG A 17 0.081 4.714 -3.328 1.00 10.00 H new ATOM 0 HA ARG A 17 0.098 7.612 -3.711 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.937 6.054 -4.411 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.803 5.143 -5.388 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.430 7.258 -6.759 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.748 7.990 -5.867 1.00 50.00 H new ATOM 0 HD2 ARG A 17 3.302 6.216 -6.675 1.00 50.00 H new ATOM 0 HD3 ARG A 17 1.988 5.441 -7.536 1.00 50.00 H new ATOM 0 HE ARG A 17 2.599 8.280 -8.217 1.00 50.00 H new ATOM 0 HH11 ARG A 17 2.767 4.852 -9.162 1.00 75.00 H new ATOM 0 HH12 ARG A 17 3.127 5.230 -10.850 1.00 75.00 H new ATOM 0 HH21 ARG A 17 3.061 8.717 -10.386 1.00 75.00 H new ATOM 0 HH22 ARG A 17 3.291 7.395 -11.534 1.00 75.00 H new ATOM 286 N ARG A 18 -2.222 7.849 -4.686 1.00 10.00 N ATOM 287 CA ARG A 18 -3.582 7.997 -5.262 1.00 10.00 C ATOM 288 C ARG A 18 -3.758 9.343 -6.001 1.00 10.00 C ATOM 289 O ARG A 18 -3.394 10.399 -5.483 1.00 50.00 O ATOM 290 CB ARG A 18 -4.639 7.847 -4.144 1.00 50.00 C ATOM 291 CG ARG A 18 -6.107 7.967 -4.634 1.00 50.00 C ATOM 292 CD ARG A 18 -7.138 7.794 -3.512 1.00 50.00 C ATOM 293 NE ARG A 18 -7.127 6.427 -2.953 1.00 75.00 N ATOM 294 CZ ARG A 18 -6.855 6.103 -1.677 1.00 75.00 C ATOM 295 NH1 ARG A 18 -6.554 7.041 -0.779 1.00 75.00 N ATOM 296 NH2 ARG A 18 -6.901 4.836 -1.304 1.00 75.00 N ATOM 0 H ARG A 18 -1.924 8.639 -4.114 1.00 10.00 H new ATOM 0 HA ARG A 18 -3.721 7.209 -6.002 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.507 6.878 -3.663 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.458 8.608 -3.384 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.248 8.942 -5.100 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.288 7.216 -5.403 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.932 8.512 -2.718 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -8.133 8.020 -3.896 1.00 50.00 H new ATOM 0 HE ARG A 18 -7.345 5.662 -3.591 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -6.527 8.022 -1.056 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -6.350 6.777 0.185 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -7.141 4.113 -1.982 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -6.696 4.581 -0.338 1.00 75.00 H new ATOM 443 N ARG A 27 -0.921 11.580 -5.362 1.00 10.00 N ATOM 444 CA ARG A 27 -0.545 12.024 -4.019 1.00 10.00 C ATOM 445 C ARG A 27 -0.540 10.829 -3.055 1.00 10.00 C ATOM 446 O ARG A 27 -1.586 10.201 -2.837 1.00 50.00 O ATOM 447 CB ARG A 27 -1.531 13.115 -3.532 1.00 50.00 C ATOM 448 CG ARG A 27 -1.112 13.830 -2.231 1.00 50.00 C ATOM 449 CD ARG A 27 -2.083 14.949 -1.817 1.00 50.00 C ATOM 450 NE ARG A 27 -2.342 15.913 -2.909 1.00 50.00 N ATOM 451 CZ ARG A 27 -2.321 17.252 -2.806 1.00 75.00 C ATOM 452 NH1 ARG A 27 -2.040 17.853 -1.655 1.00 75.00 N ATOM 453 NH2 ARG A 27 -2.607 17.981 -3.870 1.00 75.00 N ATOM 0 HA ARG A 27 0.458 12.449 -4.047 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -1.644 13.860 -4.319 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.510 12.659 -3.381 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -1.047 13.098 -1.426 1.00 50.00 H new ATOM 0 HG3 ARG A 27 -0.115 14.252 -2.360 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -3.026 14.506 -1.498 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -1.673 15.481 -0.958 1.00 50.00 H new ATOM 0 HE ARG A 27 -2.557 15.524 -3.827 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -1.834 17.296 -0.826 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -2.030 18.871 -1.601 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -2.839 17.526 -4.753 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -2.596 18.999 -3.809 1.00 75.00 H new ATOM 467 N TRP A 28 0.646 10.506 -2.511 1.00 10.00 N ATOM 468 CA TRP A 28 0.821 9.379 -1.586 1.00 10.00 C ATOM 469 C TRP A 28 0.412 9.787 -0.156 1.00 10.00 C ATOM 470 O TRP A 28 0.640 10.927 0.268 1.00 50.00 O ATOM 471 CB TRP A 28 2.289 8.846 -1.612 1.00 50.00 C ATOM 472 CG TRP A 28 3.340 9.840 -1.144 1.00 50.00 C ATOM 473 CD1 TRP A 28 3.985 10.784 -1.897 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.866 9.980 0.194 1.00 50.00 C ATOM 475 NE1 TRP A 28 4.882 11.474 -1.121 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.824 11.001 0.166 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.616 9.326 1.404 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.533 11.391 1.298 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.316 9.713 2.528 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.265 10.741 2.470 1.00 50.00 C ATOM 0 H TRP A 28 1.507 11.019 -2.701 1.00 10.00 H new ATOM 0 HA TRP A 28 0.170 8.569 -1.915 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.348 7.956 -0.986 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.530 8.537 -2.629 1.00 50.00 H new ATOM 0 HD1 TRP A 28 3.813 10.960 -2.949 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.495 12.220 -1.449 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.887 8.531 1.458 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.269 12.180 1.252 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 4.129 9.215 3.468 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.795 11.025 3.367 1.00 50.00 H new ATOM 491 N LYS A 29 -0.222 8.850 0.545 1.00 10.00 N ATOM 492 CA LYS A 29 -0.516 8.955 1.982 1.00 10.00 C ATOM 493 C LYS A 29 0.303 7.904 2.720 1.00 10.00 C ATOM 494 O LYS A 29 0.707 6.897 2.119 1.00 50.00 O ATOM 495 CB LYS A 29 -2.023 8.734 2.257 1.00 50.00 C ATOM 496 CG LYS A 29 -2.952 9.765 1.595 1.00 50.00 C ATOM 497 CD LYS A 29 -4.428 9.545 1.981 1.00 50.00 C ATOM 498 CE LYS A 29 -5.365 10.585 1.359 1.00 50.00 C ATOM 499 NZ LYS A 29 -5.025 11.972 1.769 1.00 75.00 N ATOM 0 H LYS A 29 -0.554 7.980 0.128 1.00 10.00 H new ATOM 0 HA LYS A 29 -0.255 9.954 2.330 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.300 7.739 1.910 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -2.189 8.753 3.334 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.646 10.769 1.889 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.848 9.704 0.512 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -4.737 8.549 1.665 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.524 9.579 3.066 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -5.318 10.508 0.273 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -6.392 10.365 1.650 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.780 12.619 1.464 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -4.929 12.014 2.804 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -4.127 12.255 1.326 1.00 75.00 H new ATOM 513 N GLY A 30 0.524 8.123 4.022 1.00 10.00 N ATOM 514 CA GLY A 30 1.284 7.180 4.820 1.00 10.00 C ATOM 515 C GLY A 30 1.303 7.516 6.310 1.00 10.00 C ATOM 516 O GLY A 30 0.851 8.601 6.705 1.00 50.00 O ATOM 0 H GLY A 30 0.187 8.939 4.532 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.865 6.183 4.686 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.309 7.147 4.450 1.00 10.00 H new ATOM 520 N PRO A 31 1.818 6.583 7.180 1.00 10.00 N ATOM 521 CA PRO A 31 2.255 5.215 6.772 1.00 10.00 C ATOM 522 C PRO A 31 1.084 4.197 6.713 1.00 10.00 C ATOM 523 O PRO A 31 0.009 4.430 7.274 1.00 50.00 O ATOM 524 CB PRO A 31 3.271 4.849 7.882 1.00 50.00 C ATOM 525 CG PRO A 31 2.732 5.520 9.118 1.00 50.00 C ATOM 526 CD PRO A 31 2.047 6.805 8.641 1.00 50.00 C ATOM 0 HA PRO A 31 2.669 5.189 5.764 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.343 3.770 8.015 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.271 5.207 7.639 1.00 50.00 H new ATOM 0 HG2 PRO A 31 2.026 4.872 9.637 1.00 50.00 H new ATOM 0 HG3 PRO A 31 3.534 5.744 9.821 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.109 6.975 9.169 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.674 7.679 8.817 1.00 50.00 H new ATOM 534 N TYR A 32 1.317 3.098 5.992 1.00 10.00 N ATOM 535 CA TYR A 32 0.383 1.963 5.851 1.00 10.00 C ATOM 536 C TYR A 32 1.125 0.656 6.142 1.00 10.00 C ATOM 537 O TYR A 32 2.358 0.630 6.180 1.00 50.00 O ATOM 538 CB TYR A 32 -0.253 1.936 4.436 1.00 50.00 C ATOM 539 CG TYR A 32 -1.285 3.041 4.186 1.00 50.00 C ATOM 540 CD1 TYR A 32 -0.915 4.284 3.680 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.645 2.829 4.455 1.00 50.00 C ATOM 542 CE1 TYR A 32 -1.850 5.269 3.460 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.581 3.820 4.233 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.175 5.038 3.732 1.00 50.00 C ATOM 545 OH TYR A 32 -4.101 6.036 3.506 1.00 50.00 O ATOM 0 H TYR A 32 2.184 2.963 5.472 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.428 2.081 6.569 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.540 2.021 3.693 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.731 0.968 4.284 1.00 50.00 H new ATOM 0 HD1 TYR A 32 0.124 4.478 3.456 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -2.966 1.874 4.843 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -1.540 6.228 3.072 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.624 3.642 4.450 1.00 50.00 H new ATOM 0 HH TYR A 32 -4.994 5.714 3.748 1.00 50.00 H new ATOM 555 N THR A 33 0.355 -0.421 6.381 1.00 10.00 N ATOM 556 CA THR A 33 0.892 -1.730 6.791 1.00 10.00 C ATOM 557 C THR A 33 0.184 -2.871 6.026 1.00 10.00 C ATOM 558 O THR A 33 -0.997 -3.130 6.254 1.00 50.00 O ATOM 559 CB THR A 33 0.719 -1.932 8.344 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.661 -1.790 8.717 1.00 50.00 O ATOM 561 CG2 THR A 33 1.574 -0.951 9.171 1.00 50.00 C ATOM 0 H THR A 33 -0.661 -0.407 6.295 1.00 10.00 H new ATOM 0 HA THR A 33 1.955 -1.755 6.549 1.00 10.00 H new ATOM 0 HB THR A 33 1.065 -2.941 8.566 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.754 -1.920 9.684 1.00 50.00 H new ATOM 0 HG21 THR A 33 1.415 -1.136 10.233 1.00 50.00 H new ATOM 0 HG22 THR A 33 2.627 -1.095 8.931 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.285 0.073 8.934 1.00 50.00 H new ATOM 569 N VAL A 34 0.921 -3.557 5.133 1.00 10.00 N ATOM 570 CA VAL A 34 0.396 -4.684 4.336 1.00 10.00 C ATOM 571 C VAL A 34 0.365 -5.954 5.204 1.00 10.00 C ATOM 572 O VAL A 34 1.409 -6.394 5.706 1.00 50.00 O ATOM 573 CB VAL A 34 1.260 -4.956 3.045 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.667 -6.092 2.186 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.444 -3.678 2.208 1.00 50.00 C ATOM 0 H VAL A 34 1.900 -3.346 4.942 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.610 -4.417 4.011 1.00 10.00 H new ATOM 0 HB VAL A 34 2.244 -5.279 3.386 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.292 -6.247 1.307 1.00 50.00 H new ATOM 0 HG12 VAL A 34 0.630 -7.010 2.772 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.341 -5.822 1.871 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.044 -3.904 1.327 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.469 -3.303 1.897 1.00 50.00 H new ATOM 0 HG23 VAL A 34 1.949 -2.920 2.807 1.00 50.00 H new ATOM 585 N LEU A 35 -0.842 -6.509 5.392 1.00 10.00 N ATOM 586 CA LEU A 35 -1.061 -7.738 6.179 1.00 10.00 C ATOM 587 C LEU A 35 -0.972 -8.987 5.286 1.00 10.00 C ATOM 588 O LEU A 35 -0.765 -10.095 5.788 1.00 50.00 O ATOM 589 CB LEU A 35 -2.435 -7.675 6.889 1.00 50.00 C ATOM 590 CG LEU A 35 -2.657 -6.439 7.816 1.00 50.00 C ATOM 591 CD1 LEU A 35 -4.061 -6.463 8.442 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.554 -6.336 8.901 1.00 50.00 C ATOM 0 H LEU A 35 -1.699 -6.118 5.002 1.00 10.00 H new ATOM 0 HA LEU A 35 -0.277 -7.809 6.933 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -3.217 -7.683 6.130 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.559 -8.580 7.484 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.585 -5.545 7.197 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -4.189 -5.591 9.083 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.812 -6.446 7.652 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -4.179 -7.370 9.035 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.741 -5.464 9.528 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.565 -7.235 9.517 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.580 -6.236 8.422 1.00 50.00 H new ATOM 604 N LEU A 36 -1.159 -8.803 3.963 1.00 10.00 N ATOM 605 CA LEU A 36 -1.043 -9.899 2.984 1.00 10.00 C ATOM 606 C LEU A 36 -0.717 -9.351 1.590 1.00 10.00 C ATOM 607 O LEU A 36 -1.275 -8.342 1.177 1.00 50.00 O ATOM 608 CB LEU A 36 -2.361 -10.715 2.932 1.00 50.00 C ATOM 609 CG LEU A 36 -2.432 -11.851 1.853 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.350 -12.927 2.089 1.00 50.00 C ATOM 611 CD2 LEU A 36 -3.838 -12.459 1.787 1.00 50.00 C ATOM 0 H LEU A 36 -1.392 -7.901 3.548 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.230 -10.552 3.301 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.525 -11.163 3.912 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.185 -10.024 2.756 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.224 -11.402 0.882 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -1.430 -13.698 1.322 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.363 -12.467 2.040 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -1.492 -13.377 3.072 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -3.860 -13.244 1.031 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.097 -12.882 2.757 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.558 -11.683 1.525 1.00 50.00 H new ATOM 623 N THR A 37 0.161 -10.049 0.863 1.00 10.00 N ATOM 624 CA THR A 37 0.502 -9.724 -0.527 1.00 10.00 C ATOM 625 C THR A 37 -0.121 -10.763 -1.475 1.00 10.00 C ATOM 626 O THR A 37 0.033 -11.967 -1.261 1.00 50.00 O ATOM 627 CB THR A 37 2.055 -9.668 -0.704 1.00 50.00 C ATOM 628 OG1 THR A 37 2.654 -10.894 -0.229 1.00 50.00 O ATOM 629 CG2 THR A 37 2.663 -8.483 0.063 1.00 50.00 C ATOM 0 H THR A 37 0.659 -10.862 1.225 1.00 10.00 H new ATOM 0 HA THR A 37 0.097 -8.743 -0.775 1.00 10.00 H new ATOM 0 HB THR A 37 2.261 -9.540 -1.767 1.00 50.00 H new ATOM 0 HG1 THR A 37 1.990 -11.614 -0.255 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.743 -8.473 -0.081 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.238 -7.551 -0.311 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.439 -8.584 1.125 1.00 50.00 H new ATOM 637 N THR A 38 -0.834 -10.278 -2.496 1.00 10.00 N ATOM 638 CA THR A 38 -1.514 -11.109 -3.505 1.00 10.00 C ATOM 639 C THR A 38 -1.050 -10.665 -4.925 1.00 10.00 C ATOM 640 O THR A 38 -0.411 -9.604 -5.047 1.00 50.00 O ATOM 641 CB THR A 38 -3.079 -10.997 -3.338 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.490 -9.619 -3.343 1.00 50.00 O ATOM 643 CG2 THR A 38 -3.585 -11.680 -2.044 1.00 50.00 C ATOM 0 H THR A 38 -0.960 -9.278 -2.651 1.00 10.00 H new ATOM 0 HA THR A 38 -1.249 -12.157 -3.368 1.00 10.00 H new ATOM 0 HB THR A 38 -3.522 -11.518 -4.187 1.00 50.00 H new ATOM 0 HG1 THR A 38 -4.325 -9.525 -2.839 1.00 50.00 H new ATOM 0 HG21 THR A 38 -4.668 -11.575 -1.976 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.324 -12.738 -2.065 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.120 -11.209 -1.178 1.00 50.00 H new ATOM 651 N PRO A 39 -1.308 -11.492 -6.015 1.00 10.00 N ATOM 652 CA PRO A 39 -0.916 -11.145 -7.414 1.00 10.00 C ATOM 653 C PRO A 39 -1.366 -9.714 -7.811 1.00 10.00 C ATOM 654 O PRO A 39 -2.563 -9.415 -7.781 1.00 50.00 O ATOM 655 CB PRO A 39 -1.616 -12.243 -8.284 1.00 50.00 C ATOM 656 CG PRO A 39 -2.588 -12.925 -7.356 1.00 50.00 C ATOM 657 CD PRO A 39 -1.971 -12.828 -5.983 1.00 50.00 C ATOM 0 HA PRO A 39 0.165 -11.133 -7.549 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -2.131 -11.800 -9.137 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.890 -12.951 -8.683 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -3.563 -12.439 -7.383 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -2.742 -13.965 -7.644 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.723 -12.888 -5.196 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -1.256 -13.631 -5.803 1.00 50.00 H new ATOM 665 N THR A 40 -0.364 -8.845 -8.095 1.00 10.00 N ATOM 666 CA THR A 40 -0.504 -7.429 -8.547 1.00 10.00 C ATOM 667 C THR A 40 -1.375 -6.532 -7.610 1.00 10.00 C ATOM 668 O THR A 40 -1.761 -5.413 -7.985 1.00 50.00 O ATOM 669 CB THR A 40 -0.957 -7.320 -10.070 1.00 50.00 C ATOM 670 OG1 THR A 40 -0.643 -6.010 -10.586 1.00 50.00 O ATOM 671 CG2 THR A 40 -2.460 -7.596 -10.318 1.00 50.00 C ATOM 0 H THR A 40 0.614 -9.122 -8.012 1.00 10.00 H new ATOM 0 HA THR A 40 0.503 -7.017 -8.475 1.00 10.00 H new ATOM 0 HB THR A 40 -0.403 -8.102 -10.588 1.00 50.00 H new ATOM 0 HG1 THR A 40 -1.433 -5.434 -10.517 1.00 50.00 H new ATOM 0 HG21 THR A 40 -2.677 -7.499 -11.382 1.00 50.00 H new ATOM 0 HG22 THR A 40 -2.704 -8.606 -9.988 1.00 50.00 H new ATOM 0 HG23 THR A 40 -3.059 -6.877 -9.759 1.00 50.00 H new ATOM 679 N ALA A 41 -1.603 -6.986 -6.356 1.00 10.00 N ATOM 680 CA ALA A 41 -2.440 -6.257 -5.374 1.00 10.00 C ATOM 681 C ALA A 41 -1.928 -6.512 -3.958 1.00 10.00 C ATOM 682 O ALA A 41 -1.531 -7.624 -3.634 1.00 50.00 O ATOM 683 CB ALA A 41 -3.911 -6.685 -5.501 1.00 50.00 C ATOM 0 H ALA A 41 -1.216 -7.859 -5.998 1.00 10.00 H new ATOM 0 HA ALA A 41 -2.375 -5.189 -5.581 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -4.512 -6.141 -4.773 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.269 -6.463 -6.506 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -3.996 -7.755 -5.314 1.00 50.00 H new ATOM 689 N LEU A 42 -1.931 -5.479 -3.109 1.00 10.00 N ATOM 690 CA LEU A 42 -1.471 -5.585 -1.716 1.00 10.00 C ATOM 691 C LEU A 42 -2.647 -5.342 -0.764 1.00 10.00 C ATOM 692 O LEU A 42 -3.300 -4.293 -0.827 1.00 50.00 O ATOM 693 CB LEU A 42 -0.321 -4.582 -1.435 1.00 50.00 C ATOM 694 CG LEU A 42 0.932 -4.670 -2.375 1.00 50.00 C ATOM 695 CD1 LEU A 42 2.066 -3.757 -1.879 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.429 -6.121 -2.543 1.00 50.00 C ATOM 0 H LEU A 42 -2.252 -4.545 -3.366 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.083 -6.590 -1.550 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.726 -3.572 -1.500 1.00 50.00 H new ATOM 0 HB3 LEU A 42 0.013 -4.726 -0.407 1.00 50.00 H new ATOM 0 HG LEU A 42 0.617 -4.319 -3.357 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.920 -3.840 -2.551 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.719 -2.724 -1.859 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.364 -4.059 -0.875 1.00 50.00 H new ATOM 0 HD21 LEU A 42 2.298 -6.134 -3.202 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.706 -6.526 -1.570 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.635 -6.729 -2.977 1.00 50.00 H new ATOM 708 N LYS A 43 -2.909 -6.328 0.111 1.00 10.00 N ATOM 709 CA LYS A 43 -3.952 -6.239 1.132 1.00 10.00 C ATOM 710 C LYS A 43 -3.369 -5.536 2.363 1.00 10.00 C ATOM 711 O LYS A 43 -2.535 -6.108 3.096 1.00 50.00 O ATOM 712 CB LYS A 43 -4.481 -7.648 1.505 1.00 50.00 C ATOM 713 CG LYS A 43 -5.609 -7.640 2.555 1.00 50.00 C ATOM 714 CD LYS A 43 -6.188 -9.044 2.814 1.00 50.00 C ATOM 715 CE LYS A 43 -7.313 -9.032 3.859 1.00 50.00 C ATOM 716 NZ LYS A 43 -7.819 -10.398 4.145 1.00 75.00 N ATOM 0 H LYS A 43 -2.398 -7.210 0.125 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.795 -5.667 0.745 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -4.844 -8.139 0.602 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.652 -8.247 1.882 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.227 -7.231 3.490 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.407 -6.978 2.220 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.569 -9.454 1.879 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.390 -9.706 3.151 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -6.947 -8.580 4.781 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -8.133 -8.409 3.502 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -8.577 -10.346 4.855 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -8.192 -10.820 3.271 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -7.043 -10.986 4.510 1.00 75.00 H new ATOM 730 N VAL A 44 -3.825 -4.297 2.565 1.00 10.00 N ATOM 731 CA VAL A 44 -3.306 -3.371 3.579 1.00 10.00 C ATOM 732 C VAL A 44 -4.352 -3.173 4.695 1.00 10.00 C ATOM 733 O VAL A 44 -5.555 -3.146 4.424 1.00 50.00 O ATOM 734 CB VAL A 44 -2.958 -1.981 2.918 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.359 -0.987 3.939 1.00 50.00 C ATOM 736 CG2 VAL A 44 -2.025 -2.140 1.688 1.00 50.00 C ATOM 0 H VAL A 44 -4.585 -3.898 2.014 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.399 -3.794 4.011 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.901 -1.563 2.566 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -2.135 -0.044 3.440 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -3.077 -0.812 4.740 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.443 -1.403 4.357 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.811 -1.159 1.264 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -1.093 -2.613 1.997 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.515 -2.760 0.938 1.00 50.00 H new ATOM 746 N ASP A 45 -3.872 -3.047 5.943 1.00 10.00 N ATOM 747 CA ASP A 45 -4.694 -2.719 7.125 1.00 10.00 C ATOM 748 C ASP A 45 -5.325 -1.316 6.965 1.00 10.00 C ATOM 749 O ASP A 45 -4.642 -0.375 6.551 1.00 50.00 O ATOM 750 CB ASP A 45 -3.809 -2.772 8.399 1.00 50.00 C ATOM 751 CG ASP A 45 -4.587 -2.537 9.706 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.201 -3.492 10.219 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.591 -1.395 10.225 1.00 50.00 O ATOM 0 H ASP A 45 -2.884 -3.172 6.165 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.499 -3.448 7.218 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.318 -3.744 8.449 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -3.023 -2.022 8.315 1.00 50.00 H new ATOM 758 N GLY A 46 -6.625 -1.198 7.290 1.00 10.00 N ATOM 759 CA GLY A 46 -7.371 0.063 7.178 1.00 10.00 C ATOM 760 C GLY A 46 -8.032 0.246 5.813 1.00 10.00 C ATOM 761 O GLY A 46 -8.988 1.015 5.681 1.00 50.00 O ATOM 0 H GLY A 46 -7.186 -1.976 7.638 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.136 0.096 7.954 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -6.694 0.897 7.362 1.00 10.00 H new ATOM 765 N ILE A 47 -7.504 -0.464 4.798 1.00 10.00 N ATOM 766 CA ILE A 47 -8.028 -0.469 3.419 1.00 10.00 C ATOM 767 C ILE A 47 -9.211 -1.452 3.316 1.00 10.00 C ATOM 768 O ILE A 47 -9.296 -2.408 4.101 1.00 50.00 O ATOM 769 CB ILE A 47 -6.867 -0.833 2.411 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.757 0.276 2.435 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.365 -1.093 0.968 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.225 1.679 2.072 1.00 50.00 C ATOM 0 H ILE A 47 -6.686 -1.061 4.916 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.398 0.522 3.155 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.439 -1.776 2.752 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.318 0.305 3.432 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -4.964 -0.013 1.746 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.517 -1.337 0.329 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.069 -1.925 0.970 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -7.860 -0.200 0.588 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.381 2.368 2.119 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.635 1.676 1.062 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -6.994 1.999 2.775 1.00 50.00 H new ATOM 784 N ALA A 48 -10.127 -1.202 2.350 1.00 10.00 N ATOM 785 CA ALA A 48 -11.326 -2.034 2.140 1.00 10.00 C ATOM 786 C ALA A 48 -10.948 -3.505 1.845 1.00 10.00 C ATOM 787 O ALA A 48 -11.448 -4.417 2.525 1.00 50.00 O ATOM 788 CB ALA A 48 -12.196 -1.445 1.015 1.00 50.00 C ATOM 0 H ALA A 48 -10.052 -0.420 1.699 1.00 10.00 H new ATOM 0 HA ALA A 48 -11.908 -2.029 3.061 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.077 -2.070 0.872 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.507 -0.436 1.286 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -11.621 -1.411 0.090 1.00 50.00 H new ATOM 794 N ALA A 49 -10.050 -3.737 0.861 1.00 10.00 N ATOM 795 CA ALA A 49 -9.554 -5.098 0.560 1.00 10.00 C ATOM 796 C ALA A 49 -8.132 -5.080 -0.028 1.00 10.00 C ATOM 797 O ALA A 49 -7.203 -5.623 0.573 1.00 50.00 O ATOM 798 CB ALA A 49 -10.524 -5.807 -0.402 1.00 50.00 C ATOM 0 H ALA A 49 -9.657 -3.007 0.267 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.506 -5.649 1.499 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.153 -6.809 -0.620 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.509 -5.877 0.060 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.598 -5.238 -1.329 1.00 50.00 H new ATOM 804 N TRP A 50 -7.955 -4.421 -1.188 1.00 10.00 N ATOM 805 CA TRP A 50 -6.663 -4.398 -1.910 1.00 10.00 C ATOM 806 C TRP A 50 -6.424 -3.035 -2.559 1.00 10.00 C ATOM 807 O TRP A 50 -7.349 -2.429 -3.122 1.00 50.00 O ATOM 808 CB TRP A 50 -6.586 -5.502 -3.013 1.00 50.00 C ATOM 809 CG TRP A 50 -6.528 -6.928 -2.501 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.433 -7.567 -1.994 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.589 -7.901 -2.498 1.00 50.00 C ATOM 812 NE1 TRP A 50 -5.755 -8.853 -1.639 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.070 -9.087 -1.940 1.00 50.00 C ATOM 814 CE3 TRP A 50 -8.927 -7.880 -2.898 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -7.839 -10.239 -1.775 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -9.692 -9.023 -2.737 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.147 -10.189 -2.178 1.00 50.00 C ATOM 0 H TRP A 50 -8.695 -3.893 -1.651 1.00 10.00 H new ATOM 0 HA TRP A 50 -5.891 -4.594 -1.166 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.454 -5.403 -3.664 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.704 -5.318 -3.627 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.454 -7.124 -1.888 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -5.116 -9.527 -1.218 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.358 -6.987 -3.326 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -7.419 -11.137 -1.346 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -10.726 -9.017 -3.047 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -9.771 -11.063 -2.063 1.00 50.00 H new ATOM 828 N ILE A 51 -5.175 -2.572 -2.460 1.00 10.00 N ATOM 829 CA ILE A 51 -4.640 -1.469 -3.260 1.00 10.00 C ATOM 830 C ILE A 51 -3.742 -2.094 -4.344 1.00 10.00 C ATOM 831 O ILE A 51 -2.750 -2.758 -4.015 1.00 50.00 O ATOM 832 CB ILE A 51 -3.813 -0.452 -2.379 1.00 50.00 C ATOM 833 CG1 ILE A 51 -4.691 0.159 -1.242 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.190 0.669 -3.247 1.00 50.00 C ATOM 835 CD1 ILE A 51 -5.852 1.017 -1.718 1.00 50.00 C ATOM 0 H ILE A 51 -4.494 -2.962 -1.808 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.458 -0.900 -3.702 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.001 -1.012 -1.916 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.085 -0.653 -0.632 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.054 0.763 -0.596 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -2.628 1.352 -2.610 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.521 0.228 -3.986 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -3.982 1.217 -3.757 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.402 1.396 -0.856 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.470 1.855 -2.302 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.518 0.417 -2.338 1.00 50.00 H new ATOM 847 N HIS A 52 -4.117 -1.911 -5.636 1.00 10.00 N ATOM 848 CA HIS A 52 -3.330 -2.417 -6.786 1.00 10.00 C ATOM 849 C HIS A 52 -1.906 -1.814 -6.743 1.00 10.00 C ATOM 850 O HIS A 52 -1.751 -0.659 -6.334 1.00 50.00 O ATOM 851 CB HIS A 52 -4.041 -2.089 -8.136 1.00 50.00 C ATOM 852 CG HIS A 52 -3.374 -2.680 -9.364 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.279 -2.108 -9.977 1.00 50.00 N ATOM 854 CD2 HIS A 52 -3.622 -3.821 -10.050 1.00 50.00 C ATOM 855 CE1 HIS A 52 -1.897 -2.866 -10.986 1.00 50.00 C ATOM 856 NE2 HIS A 52 -2.693 -3.912 -11.048 1.00 50.00 N ATOM 0 H HIS A 52 -4.965 -1.413 -5.906 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.254 -3.502 -6.715 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.068 -2.451 -8.087 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.090 -1.006 -8.252 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.411 -4.530 -9.846 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.070 -2.663 -11.650 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -2.627 -4.668 -11.730 1.00 50.00 H new ATOM 865 N ALA A 53 -0.903 -2.608 -7.178 1.00 10.00 N ATOM 866 CA ALA A 53 0.545 -2.316 -7.011 1.00 10.00 C ATOM 867 C ALA A 53 0.960 -0.917 -7.520 1.00 10.00 C ATOM 868 O ALA A 53 1.825 -0.278 -6.916 1.00 50.00 O ATOM 869 CB ALA A 53 1.379 -3.425 -7.690 1.00 50.00 C ATOM 0 H ALA A 53 -1.076 -3.487 -7.665 1.00 10.00 H new ATOM 0 HA ALA A 53 0.746 -2.305 -5.940 1.00 10.00 H new ATOM 0 HB1 ALA A 53 2.440 -3.209 -7.567 1.00 50.00 H new ATOM 0 HB2 ALA A 53 1.148 -4.386 -7.231 1.00 50.00 H new ATOM 0 HB3 ALA A 53 1.138 -3.463 -8.752 1.00 50.00 H new ATOM 875 N ALA A 54 0.314 -0.448 -8.607 1.00 10.00 N ATOM 876 CA ALA A 54 0.561 0.890 -9.216 1.00 10.00 C ATOM 877 C ALA A 54 0.325 2.057 -8.229 1.00 10.00 C ATOM 878 O ALA A 54 0.884 3.153 -8.391 1.00 50.00 O ATOM 879 CB ALA A 54 -0.349 1.068 -10.442 1.00 50.00 C ATOM 0 H ALA A 54 -0.401 -0.986 -9.096 1.00 10.00 H new ATOM 0 HA ALA A 54 1.612 0.921 -9.504 1.00 10.00 H new ATOM 0 HB1 ALA A 54 -0.170 2.046 -10.889 1.00 50.00 H new ATOM 0 HB2 ALA A 54 -0.131 0.289 -11.173 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -1.392 0.995 -10.134 1.00 50.00 H new ATOM 885 N HIS A 55 -0.515 1.804 -7.226 1.00 10.00 N ATOM 886 CA HIS A 55 -0.963 2.803 -6.241 1.00 10.00 C ATOM 887 C HIS A 55 -0.307 2.554 -4.881 1.00 10.00 C ATOM 888 O HIS A 55 -0.837 2.955 -3.850 1.00 50.00 O ATOM 889 CB HIS A 55 -2.508 2.750 -6.116 1.00 50.00 C ATOM 890 CG HIS A 55 -3.221 2.971 -7.414 1.00 50.00 C ATOM 891 ND1 HIS A 55 -3.295 4.200 -8.014 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.866 2.112 -8.235 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.950 4.092 -9.145 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.305 2.835 -9.307 1.00 50.00 N ATOM 0 H HIS A 55 -0.915 0.879 -7.067 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.665 3.795 -6.581 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.799 1.780 -5.712 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.833 3.505 -5.399 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -2.902 5.064 -7.640 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.007 1.054 -8.073 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -4.163 4.900 -9.829 1.00 50.00 H new ATOM 903 N VAL A 56 0.864 1.894 -4.883 1.00 10.00 N ATOM 904 CA VAL A 56 1.631 1.619 -3.652 1.00 10.00 C ATOM 905 C VAL A 56 3.088 2.092 -3.832 1.00 10.00 C ATOM 906 O VAL A 56 3.607 2.099 -4.955 1.00 50.00 O ATOM 907 CB VAL A 56 1.626 0.083 -3.273 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.289 -0.148 -1.895 1.00 50.00 C ATOM 909 CG2 VAL A 56 0.202 -0.522 -3.303 1.00 50.00 C ATOM 0 H VAL A 56 1.305 1.538 -5.731 1.00 10.00 H new ATOM 0 HA VAL A 56 1.149 2.165 -2.840 1.00 10.00 H new ATOM 0 HB VAL A 56 2.213 -0.434 -4.032 1.00 50.00 H new ATOM 0 HG11 VAL A 56 2.273 -1.212 -1.657 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.321 0.202 -1.924 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.741 0.403 -1.131 1.00 50.00 H new ATOM 0 HG21 VAL A 56 0.250 -1.578 -3.036 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.432 0.004 -2.590 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.216 -0.419 -4.304 1.00 50.00 H new ATOM 919 N LYS A 57 3.723 2.507 -2.728 1.00 10.00 N ATOM 920 CA LYS A 57 5.173 2.709 -2.663 1.00 10.00 C ATOM 921 C LYS A 57 5.691 2.059 -1.376 1.00 10.00 C ATOM 922 O LYS A 57 5.223 2.399 -0.292 1.00 50.00 O ATOM 923 CB LYS A 57 5.551 4.208 -2.703 1.00 50.00 C ATOM 924 CG LYS A 57 7.078 4.459 -2.565 1.00 50.00 C ATOM 925 CD LYS A 57 7.491 5.932 -2.748 1.00 50.00 C ATOM 926 CE LYS A 57 7.226 6.468 -4.167 1.00 50.00 C ATOM 927 NZ LYS A 57 7.649 7.884 -4.308 1.00 75.00 N ATOM 0 H LYS A 57 3.242 2.712 -1.852 1.00 10.00 H new ATOM 0 HA LYS A 57 5.634 2.247 -3.536 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.202 4.639 -3.641 1.00 50.00 H new ATOM 0 HB3 LYS A 57 5.030 4.729 -1.900 1.00 50.00 H new ATOM 0 HG2 LYS A 57 7.404 4.121 -1.581 1.00 50.00 H new ATOM 0 HG3 LYS A 57 7.604 3.851 -3.301 1.00 50.00 H new ATOM 0 HD2 LYS A 57 6.949 6.546 -2.028 1.00 50.00 H new ATOM 0 HD3 LYS A 57 8.552 6.035 -2.520 1.00 50.00 H new ATOM 0 HE2 LYS A 57 7.760 5.855 -4.893 1.00 50.00 H new ATOM 0 HE3 LYS A 57 6.164 6.381 -4.396 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 7.455 8.210 -5.276 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.121 8.473 -3.632 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 8.668 7.963 -4.114 1.00 75.00 H new ATOM 941 N ALA A 58 6.643 1.117 -1.517 1.00 10.00 N ATOM 942 CA ALA A 58 7.301 0.450 -0.380 1.00 10.00 C ATOM 943 C ALA A 58 8.054 1.493 0.469 1.00 10.00 C ATOM 944 O ALA A 58 9.056 2.058 0.015 1.00 50.00 O ATOM 945 CB ALA A 58 8.267 -0.633 -0.894 1.00 50.00 C ATOM 0 H ALA A 58 6.978 0.797 -2.426 1.00 10.00 H new ATOM 0 HA ALA A 58 6.547 -0.030 0.245 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.750 -1.122 -0.048 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.711 -1.372 -1.471 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.025 -0.173 -1.528 1.00 50.00 H new ATOM 951 N ALA A 59 7.546 1.762 1.675 1.00 10.00 N ATOM 952 CA ALA A 59 8.084 2.792 2.578 1.00 10.00 C ATOM 953 C ALA A 59 9.231 2.220 3.407 1.00 10.00 C ATOM 954 O ALA A 59 9.182 1.051 3.808 1.00 50.00 O ATOM 955 CB ALA A 59 6.969 3.313 3.492 1.00 50.00 C ATOM 0 H ALA A 59 6.741 1.267 2.059 1.00 10.00 H new ATOM 0 HA ALA A 59 8.469 3.621 1.985 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.372 4.075 4.159 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.173 3.745 2.885 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.568 2.489 4.083 1.00 50.00 H new