USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 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 Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -164:sc= -0.0641 (180deg=-0.331) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 43:sc= 0.00171 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 4:sc= 1.07 USER MOD Single : A 40 THR OG1 : rot -19:sc= 0.834 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.0205 K(o=-0.02,f=-0.59) USER MOD Single : A 55 HIS : no HE2:sc= 0.246 K(o=0.25,f=-1.2) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.882 -10.457 4.569 1.00 10.00 N ATOM 141 CA MET A 9 5.809 -10.225 6.022 1.00 10.00 C ATOM 142 C MET A 9 4.816 -9.097 6.399 1.00 10.00 C ATOM 143 O MET A 9 4.800 -8.023 5.773 1.00 50.00 O ATOM 144 CB MET A 9 7.228 -9.924 6.591 1.00 50.00 C ATOM 145 CG MET A 9 7.907 -8.677 6.007 1.00 50.00 C ATOM 146 SD MET A 9 9.588 -8.441 6.609 1.00 50.00 S ATOM 147 CE MET A 9 10.080 -6.951 5.739 1.00 75.00 C ATOM 0 HA MET A 9 5.426 -11.140 6.475 1.00 10.00 H new ATOM 0 HB2 MET A 9 7.153 -9.806 7.672 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.868 -10.787 6.408 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.924 -8.755 4.920 1.00 50.00 H new ATOM 0 HG3 MET A 9 7.312 -7.798 6.254 1.00 50.00 H new ATOM 0 HE1 MET A 9 11.101 -6.688 6.016 1.00 75.00 H new ATOM 0 HE2 MET A 9 10.029 -7.124 4.664 1.00 75.00 H new ATOM 0 HE3 MET A 9 9.409 -6.135 6.007 1.00 75.00 H new ATOM 157 N VAL A 10 3.969 -9.394 7.405 1.00 10.00 N ATOM 158 CA VAL A 10 2.993 -8.447 7.965 1.00 10.00 C ATOM 159 C VAL A 10 3.704 -7.231 8.585 1.00 10.00 C ATOM 160 O VAL A 10 4.849 -7.338 9.064 1.00 50.00 O ATOM 161 CB VAL A 10 2.088 -9.132 9.053 1.00 50.00 C ATOM 162 CG1 VAL A 10 1.233 -10.271 8.457 1.00 50.00 C ATOM 163 CG2 VAL A 10 2.941 -9.635 10.236 1.00 50.00 C ATOM 0 H VAL A 10 3.946 -10.309 7.854 1.00 10.00 H new ATOM 0 HA VAL A 10 2.360 -8.114 7.143 1.00 10.00 H new ATOM 0 HB VAL A 10 1.397 -8.377 9.427 1.00 50.00 H new ATOM 0 HG11 VAL A 10 0.623 -10.717 9.242 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.585 -9.870 7.678 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.887 -11.031 8.030 1.00 50.00 H new ATOM 0 HG21 VAL A 10 2.294 -10.105 10.977 1.00 50.00 H new ATOM 0 HG22 VAL A 10 3.669 -10.362 9.876 1.00 50.00 H new ATOM 0 HG23 VAL A 10 3.463 -8.794 10.692 1.00 50.00 H new ATOM 173 N GLY A 11 3.026 -6.080 8.572 1.00 10.00 N ATOM 174 CA GLY A 11 3.602 -4.865 9.127 1.00 10.00 C ATOM 175 C GLY A 11 4.444 -4.102 8.111 1.00 10.00 C ATOM 176 O GLY A 11 5.191 -3.190 8.498 1.00 50.00 O ATOM 0 H GLY A 11 2.088 -5.970 8.186 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.802 -4.220 9.489 1.00 10.00 H new ATOM 0 HA3 GLY A 11 4.220 -5.120 9.988 1.00 10.00 H new ATOM 180 N ASP A 12 4.360 -4.491 6.814 1.00 10.00 N ATOM 181 CA ASP A 12 5.185 -3.868 5.744 1.00 10.00 C ATOM 182 C ASP A 12 4.843 -2.368 5.625 1.00 10.00 C ATOM 183 O ASP A 12 3.754 -2.018 5.173 1.00 50.00 O ATOM 184 CB ASP A 12 4.948 -4.574 4.370 1.00 50.00 C ATOM 185 CG ASP A 12 5.855 -4.098 3.200 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.768 -3.267 3.392 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.636 -4.561 2.054 1.00 50.00 O ATOM 0 H ASP A 12 3.735 -5.227 6.484 1.00 10.00 H new ATOM 0 HA ASP A 12 6.235 -3.983 6.012 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.092 -5.646 4.504 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.907 -4.426 4.081 1.00 50.00 H new ATOM 192 N THR A 13 5.798 -1.499 5.998 1.00 10.00 N ATOM 193 CA THR A 13 5.573 -0.052 6.030 1.00 10.00 C ATOM 194 C THR A 13 5.483 0.477 4.595 1.00 10.00 C ATOM 195 O THR A 13 6.450 0.416 3.836 1.00 50.00 O ATOM 196 CB THR A 13 6.715 0.674 6.812 1.00 50.00 C ATOM 197 OG1 THR A 13 6.773 0.168 8.158 1.00 50.00 O ATOM 198 CG2 THR A 13 6.524 2.210 6.837 1.00 50.00 C ATOM 0 H THR A 13 6.736 -1.780 6.282 1.00 10.00 H new ATOM 0 HA THR A 13 4.636 0.150 6.550 1.00 10.00 H new ATOM 0 HB THR A 13 7.652 0.471 6.293 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.490 0.622 8.648 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.342 2.669 7.392 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.518 2.593 5.816 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.577 2.451 7.321 1.00 50.00 H new ATOM 206 N VAL A 14 4.281 0.930 4.215 1.00 10.00 N ATOM 207 CA VAL A 14 3.986 1.373 2.846 1.00 10.00 C ATOM 208 C VAL A 14 3.174 2.669 2.849 1.00 10.00 C ATOM 209 O VAL A 14 2.603 3.064 3.865 1.00 50.00 O ATOM 210 CB VAL A 14 3.203 0.280 2.024 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.039 -1.006 1.841 1.00 50.00 C ATOM 212 CG2 VAL A 14 1.824 -0.023 2.657 1.00 50.00 C ATOM 0 H VAL A 14 3.485 1.000 4.849 1.00 10.00 H new ATOM 0 HA VAL A 14 4.949 1.545 2.366 1.00 10.00 H new ATOM 0 HB VAL A 14 3.023 0.690 1.030 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.465 -1.735 1.269 1.00 50.00 H new ATOM 0 HG12 VAL A 14 4.959 -0.769 1.306 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.284 -1.423 2.818 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.311 -0.781 2.065 1.00 50.00 H new ATOM 0 HG22 VAL A 14 1.963 -0.390 3.674 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.225 0.888 2.678 1.00 50.00 H new ATOM 222 N TRP A 15 3.138 3.321 1.687 1.00 10.00 N ATOM 223 CA TRP A 15 2.323 4.509 1.435 1.00 10.00 C ATOM 224 C TRP A 15 1.396 4.215 0.247 1.00 10.00 C ATOM 225 O TRP A 15 1.793 3.507 -0.689 1.00 50.00 O ATOM 226 CB TRP A 15 3.232 5.737 1.141 1.00 50.00 C ATOM 227 CG TRP A 15 4.130 6.161 2.296 1.00 50.00 C ATOM 228 CD1 TRP A 15 3.904 5.979 3.635 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.373 6.873 2.206 1.00 50.00 C ATOM 230 NE1 TRP A 15 4.926 6.520 4.373 1.00 50.00 N ATOM 231 CE2 TRP A 15 5.838 7.079 3.523 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.136 7.355 1.144 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.030 7.743 3.797 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.318 8.015 1.417 1.00 50.00 C ATOM 235 CH2 TRP A 15 7.753 8.206 2.733 1.00 50.00 C ATOM 0 H TRP A 15 3.687 3.032 0.877 1.00 10.00 H new ATOM 0 HA TRP A 15 1.725 4.748 2.314 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.858 5.509 0.278 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.600 6.580 0.863 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.042 5.479 4.051 1.00 50.00 H new ATOM 0 HE1 TRP A 15 4.994 6.507 5.391 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.808 7.215 0.125 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 7.371 7.887 4.812 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 7.917 8.390 0.600 1.00 50.00 H new ATOM 0 HH2 TRP A 15 8.680 8.731 2.912 1.00 50.00 H new ATOM 246 N VAL A 16 0.174 4.774 0.278 1.00 10.00 N ATOM 247 CA VAL A 16 -0.846 4.533 -0.757 1.00 10.00 C ATOM 248 C VAL A 16 -0.997 5.799 -1.617 1.00 10.00 C ATOM 249 O VAL A 16 -1.545 6.812 -1.168 1.00 50.00 O ATOM 250 CB VAL A 16 -2.242 4.127 -0.127 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.309 3.876 -1.229 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.098 2.892 0.796 1.00 50.00 C ATOM 0 H VAL A 16 -0.134 5.404 1.019 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.518 3.698 -1.376 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.585 4.964 0.481 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.255 3.599 -0.763 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.446 4.784 -1.817 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.976 3.068 -1.881 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.071 2.635 1.215 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.717 2.049 0.219 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.404 3.121 1.605 1.00 50.00 H new ATOM 262 N ARG A 17 -0.447 5.724 -2.832 1.00 10.00 N ATOM 263 CA ARG A 17 -0.484 6.792 -3.843 1.00 10.00 C ATOM 264 C ARG A 17 -1.736 6.652 -4.724 1.00 10.00 C ATOM 265 O ARG A 17 -2.090 5.542 -5.126 1.00 50.00 O ATOM 266 CB ARG A 17 0.817 6.701 -4.682 1.00 50.00 C ATOM 267 CG ARG A 17 0.861 7.580 -5.940 1.00 50.00 C ATOM 268 CD ARG A 17 2.223 7.526 -6.645 1.00 50.00 C ATOM 269 NE ARG A 17 3.274 8.179 -5.846 1.00 50.00 N ATOM 270 CZ ARG A 17 4.589 7.920 -5.922 1.00 50.00 C ATOM 271 NH1 ARG A 17 5.066 6.994 -6.760 1.00 75.00 N ATOM 272 NH2 ARG A 17 5.425 8.614 -5.168 1.00 75.00 N ATOM 0 H ARG A 17 0.052 4.894 -3.152 1.00 10.00 H new ATOM 0 HA ARG A 17 -0.540 7.771 -3.366 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.659 6.970 -4.044 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.963 5.663 -4.981 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.084 7.257 -6.633 1.00 50.00 H new ATOM 0 HG3 ARG A 17 0.637 8.611 -5.667 1.00 50.00 H new ATOM 0 HD2 ARG A 17 2.497 6.487 -6.828 1.00 50.00 H new ATOM 0 HD3 ARG A 17 2.149 8.013 -7.618 1.00 50.00 H new ATOM 0 HE ARG A 17 2.977 8.889 -5.177 1.00 50.00 H new ATOM 0 HH11 ARG A 17 4.427 6.469 -7.357 1.00 75.00 H new ATOM 0 HH12 ARG A 17 6.069 6.813 -6.802 1.00 75.00 H new ATOM 0 HH21 ARG A 17 5.068 9.334 -4.540 1.00 75.00 H new ATOM 0 HH22 ARG A 17 6.427 8.429 -5.214 1.00 75.00 H new ATOM 286 N ARG A 18 -2.393 7.781 -5.027 1.00 10.00 N ATOM 287 CA ARG A 18 -3.622 7.790 -5.831 1.00 10.00 C ATOM 288 C ARG A 18 -3.742 9.107 -6.615 1.00 10.00 C ATOM 289 O ARG A 18 -3.441 10.177 -6.077 1.00 50.00 O ATOM 290 CB ARG A 18 -4.847 7.597 -4.906 1.00 50.00 C ATOM 291 CG ARG A 18 -6.181 7.409 -5.652 1.00 50.00 C ATOM 292 CD ARG A 18 -7.366 7.241 -4.693 1.00 50.00 C ATOM 293 NE ARG A 18 -8.641 7.060 -5.409 1.00 75.00 N ATOM 294 CZ ARG A 18 -9.711 6.414 -4.922 1.00 75.00 C ATOM 295 NH1 ARG A 18 -9.684 5.864 -3.701 1.00 75.00 N ATOM 296 NH2 ARG A 18 -10.809 6.322 -5.658 1.00 75.00 N ATOM 0 H ARG A 18 -2.090 8.707 -4.724 1.00 10.00 H new ATOM 0 HA ARG A 18 -3.585 6.970 -6.549 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.674 6.729 -4.270 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.931 8.462 -4.248 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.358 8.269 -6.297 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.113 6.534 -6.299 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -7.189 6.381 -4.047 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -7.435 8.116 -4.047 1.00 50.00 H new ATOM 0 HE ARG A 18 -8.716 7.456 -6.346 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.842 5.934 -3.129 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -10.505 5.376 -3.343 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -10.836 6.741 -6.588 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -11.627 5.832 -5.295 1.00 75.00 H new ATOM 443 N ARG A 27 -0.932 11.666 -5.569 1.00 10.00 N ATOM 444 CA ARG A 27 -0.508 12.080 -4.228 1.00 10.00 C ATOM 445 C ARG A 27 -0.689 10.897 -3.270 1.00 10.00 C ATOM 446 O ARG A 27 -1.705 10.193 -3.334 1.00 50.00 O ATOM 447 CB ARG A 27 -1.336 13.307 -3.783 1.00 50.00 C ATOM 448 CG ARG A 27 -0.971 13.888 -2.401 1.00 50.00 C ATOM 449 CD ARG A 27 -1.683 15.226 -2.146 1.00 50.00 C ATOM 450 NE ARG A 27 -1.303 16.238 -3.156 1.00 50.00 N ATOM 451 CZ ARG A 27 -2.145 17.064 -3.801 1.00 75.00 C ATOM 452 NH1 ARG A 27 -3.458 17.038 -3.571 1.00 75.00 N ATOM 453 NH2 ARG A 27 -1.661 17.907 -4.692 1.00 75.00 N ATOM 0 HA ARG A 27 0.543 12.370 -4.226 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -1.220 14.092 -4.530 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.390 13.029 -3.774 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -1.243 13.176 -1.622 1.00 50.00 H new ATOM 0 HG3 ARG A 27 0.108 14.031 -2.339 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -2.762 15.076 -2.167 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -1.431 15.591 -1.150 1.00 50.00 H new ATOM 0 HE ARG A 27 -0.312 16.316 -3.384 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -3.844 16.381 -2.893 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -4.076 17.675 -4.073 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -0.659 17.927 -4.884 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -2.288 18.540 -5.189 1.00 75.00 H new ATOM 467 N TRP A 28 0.310 10.673 -2.403 1.00 10.00 N ATOM 468 CA TRP A 28 0.342 9.527 -1.475 1.00 10.00 C ATOM 469 C TRP A 28 -0.182 9.907 -0.083 1.00 10.00 C ATOM 470 O TRP A 28 -0.275 11.091 0.262 1.00 50.00 O ATOM 471 CB TRP A 28 1.785 8.953 -1.374 1.00 50.00 C ATOM 472 CG TRP A 28 2.827 9.945 -0.887 1.00 50.00 C ATOM 473 CD1 TRP A 28 3.526 10.842 -1.645 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.274 10.138 0.464 1.00 50.00 C ATOM 475 NE1 TRP A 28 4.373 11.569 -0.853 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.235 11.156 0.443 1.00 50.00 C ATOM 477 CE3 TRP A 28 2.949 9.547 1.691 1.00 50.00 C ATOM 478 CZ2 TRP A 28 4.879 11.596 1.597 1.00 50.00 C ATOM 479 CZ3 TRP A 28 3.587 9.983 2.836 1.00 50.00 C ATOM 480 CH2 TRP A 28 4.545 10.998 2.781 1.00 50.00 C ATOM 0 H TRP A 28 1.123 11.283 -2.324 1.00 10.00 H new ATOM 0 HA TRP A 28 -0.319 8.759 -1.876 1.00 10.00 H new ATOM 0 HB2 TRP A 28 1.775 8.096 -0.700 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.084 8.583 -2.355 1.00 50.00 H new ATOM 0 HD1 TRP A 28 3.425 10.960 -2.714 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.005 12.301 -1.177 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.210 8.761 1.742 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 5.617 12.383 1.558 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 3.342 9.533 3.787 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.031 11.317 3.691 1.00 50.00 H new ATOM 491 N LYS A 29 -0.508 8.875 0.711 1.00 10.00 N ATOM 492 CA LYS A 29 -0.854 9.006 2.142 1.00 10.00 C ATOM 493 C LYS A 29 -0.132 7.905 2.921 1.00 10.00 C ATOM 494 O LYS A 29 0.111 6.825 2.375 1.00 50.00 O ATOM 495 CB LYS A 29 -2.391 8.895 2.362 1.00 50.00 C ATOM 496 CG LYS A 29 -3.200 10.088 1.812 1.00 50.00 C ATOM 497 CD LYS A 29 -4.706 9.973 2.113 1.00 50.00 C ATOM 498 CE LYS A 29 -5.466 11.247 1.723 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.976 12.454 2.453 1.00 75.00 N ATOM 0 H LYS A 29 -0.540 7.912 0.376 1.00 10.00 H new ATOM 0 HA LYS A 29 -0.540 9.988 2.496 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.749 7.980 1.889 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -2.587 8.800 3.430 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.817 11.012 2.244 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -3.053 10.156 0.734 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -5.121 9.123 1.571 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.850 9.775 3.175 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -5.367 11.411 0.650 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -6.528 11.109 1.928 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.676 13.219 2.368 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -4.838 12.220 3.457 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -4.072 12.765 2.043 1.00 75.00 H new ATOM 513 N GLY A 30 0.208 8.171 4.192 1.00 10.00 N ATOM 514 CA GLY A 30 0.868 7.177 5.019 1.00 10.00 C ATOM 515 C GLY A 30 1.071 7.650 6.456 1.00 10.00 C ATOM 516 O GLY A 30 0.734 8.791 6.778 1.00 50.00 O ATOM 0 H GLY A 30 0.034 9.062 4.657 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.277 6.261 5.022 1.00 10.00 H new ATOM 0 HA3 GLY A 30 1.835 6.930 4.582 1.00 10.00 H new ATOM 520 N PRO A 31 1.668 6.801 7.347 1.00 10.00 N ATOM 521 CA PRO A 31 2.152 5.443 7.006 1.00 10.00 C ATOM 522 C PRO A 31 1.086 4.329 7.201 1.00 10.00 C ATOM 523 O PRO A 31 0.207 4.420 8.064 1.00 50.00 O ATOM 524 CB PRO A 31 3.344 5.280 7.970 1.00 50.00 C ATOM 525 CG PRO A 31 2.988 6.085 9.191 1.00 50.00 C ATOM 526 CD PRO A 31 1.944 7.117 8.774 1.00 50.00 C ATOM 0 HA PRO A 31 2.409 5.342 5.952 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.503 4.232 8.224 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.267 5.642 7.517 1.00 50.00 H new ATOM 0 HG2 PRO A 31 2.595 5.438 9.975 1.00 50.00 H new ATOM 0 HG3 PRO A 31 3.872 6.577 9.597 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.042 7.039 9.381 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.320 8.133 8.891 1.00 50.00 H new ATOM 534 N TYR A 32 1.187 3.292 6.361 1.00 10.00 N ATOM 535 CA TYR A 32 0.316 2.093 6.385 1.00 10.00 C ATOM 536 C TYR A 32 1.180 0.835 6.608 1.00 10.00 C ATOM 537 O TYR A 32 2.412 0.922 6.630 1.00 50.00 O ATOM 538 CB TYR A 32 -0.455 1.955 5.046 1.00 50.00 C ATOM 539 CG TYR A 32 -1.564 2.988 4.797 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.271 4.270 4.340 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.911 2.666 5.006 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.273 5.197 4.110 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.915 3.590 4.774 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.591 4.850 4.325 1.00 50.00 C ATOM 545 OH TYR A 32 -4.594 5.774 4.097 1.00 50.00 O ATOM 0 H TYR A 32 1.892 3.255 5.625 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.403 2.199 7.197 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.263 2.018 4.228 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.897 0.960 5.006 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.242 4.547 4.162 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -3.171 1.678 5.355 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -2.024 6.189 3.763 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.948 3.324 4.944 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.464 5.369 4.296 1.00 50.00 H new ATOM 555 N THR A 33 0.522 -0.343 6.739 1.00 10.00 N ATOM 556 CA THR A 33 1.209 -1.635 6.941 1.00 10.00 C ATOM 557 C THR A 33 0.500 -2.777 6.174 1.00 10.00 C ATOM 558 O THR A 33 -0.656 -3.089 6.460 1.00 50.00 O ATOM 559 CB THR A 33 1.310 -1.987 8.472 1.00 50.00 C ATOM 560 OG1 THR A 33 0.067 -1.693 9.137 1.00 50.00 O ATOM 561 CG2 THR A 33 2.468 -1.240 9.167 1.00 50.00 C ATOM 0 H THR A 33 -0.495 -0.420 6.707 1.00 10.00 H new ATOM 0 HA THR A 33 2.218 -1.533 6.541 1.00 10.00 H new ATOM 0 HB THR A 33 1.517 -3.055 8.543 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.681 -2.002 8.584 1.00 50.00 H new ATOM 0 HG21 THR A 33 2.498 -1.515 10.221 1.00 50.00 H new ATOM 0 HG22 THR A 33 3.412 -1.512 8.694 1.00 50.00 H new ATOM 0 HG23 THR A 33 2.314 -0.165 9.077 1.00 50.00 H new ATOM 569 N VAL A 34 1.198 -3.395 5.190 1.00 10.00 N ATOM 570 CA VAL A 34 0.666 -4.555 4.441 1.00 10.00 C ATOM 571 C VAL A 34 0.701 -5.808 5.330 1.00 10.00 C ATOM 572 O VAL A 34 1.674 -6.019 6.086 1.00 50.00 O ATOM 573 CB VAL A 34 1.463 -4.853 3.112 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.781 -5.950 2.265 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.679 -3.583 2.280 1.00 50.00 C ATOM 0 H VAL A 34 2.132 -3.107 4.898 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.357 -4.301 4.162 1.00 10.00 H new ATOM 0 HB VAL A 34 2.442 -5.226 3.414 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.362 -6.124 1.359 1.00 50.00 H new ATOM 0 HG12 VAL A 34 0.724 -6.873 2.843 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.225 -5.628 1.995 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.231 -3.831 1.374 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.713 -3.156 2.011 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.246 -2.858 2.863 1.00 50.00 H new ATOM 585 N LEU A 35 -0.374 -6.612 5.222 1.00 10.00 N ATOM 586 CA LEU A 35 -0.562 -7.863 5.977 1.00 10.00 C ATOM 587 C LEU A 35 -0.523 -9.065 5.020 1.00 10.00 C ATOM 588 O LEU A 35 0.136 -10.078 5.295 1.00 50.00 O ATOM 589 CB LEU A 35 -1.920 -7.817 6.727 1.00 50.00 C ATOM 590 CG LEU A 35 -2.099 -6.625 7.708 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.516 -6.608 8.322 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.005 -6.638 8.797 1.00 50.00 C ATOM 0 H LEU A 35 -1.151 -6.405 4.594 1.00 10.00 H new ATOM 0 HA LEU A 35 0.243 -7.971 6.704 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.722 -7.782 5.990 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.039 -8.746 7.285 1.00 50.00 H new ATOM 0 HG LEU A 35 -1.986 -5.702 7.139 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.607 -5.762 9.003 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.256 -6.515 7.527 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.686 -7.535 8.870 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.152 -5.794 9.471 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.065 -7.568 9.362 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.024 -6.561 8.328 1.00 50.00 H new ATOM 604 N LEU A 36 -1.246 -8.933 3.895 1.00 10.00 N ATOM 605 CA LEU A 36 -1.371 -9.997 2.879 1.00 10.00 C ATOM 606 C LEU A 36 -1.019 -9.426 1.498 1.00 10.00 C ATOM 607 O LEU A 36 -1.301 -8.263 1.209 1.00 50.00 O ATOM 608 CB LEU A 36 -2.818 -10.583 2.878 1.00 50.00 C ATOM 609 CG LEU A 36 -3.146 -11.652 1.780 1.00 50.00 C ATOM 610 CD1 LEU A 36 -2.298 -12.930 1.958 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.660 -11.972 1.748 1.00 50.00 C ATOM 0 H LEU A 36 -1.762 -8.084 3.662 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.680 -10.805 3.118 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -3.004 -11.031 3.854 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.519 -9.756 2.767 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.879 -11.224 0.814 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -2.554 -13.648 1.178 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -1.240 -12.678 1.886 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -2.501 -13.368 2.935 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.858 -12.716 0.977 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.970 -12.362 2.717 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -5.219 -11.063 1.527 1.00 50.00 H new ATOM 623 N THR A 37 -0.403 -10.253 0.652 1.00 10.00 N ATOM 624 CA THR A 37 -0.046 -9.894 -0.726 1.00 10.00 C ATOM 625 C THR A 37 -0.549 -10.991 -1.681 1.00 10.00 C ATOM 626 O THR A 37 -0.324 -12.183 -1.442 1.00 50.00 O ATOM 627 CB THR A 37 1.508 -9.699 -0.897 1.00 50.00 C ATOM 628 OG1 THR A 37 2.226 -10.885 -0.515 1.00 50.00 O ATOM 629 CG2 THR A 37 2.032 -8.519 -0.068 1.00 50.00 C ATOM 0 H THR A 37 -0.134 -11.204 0.905 1.00 10.00 H new ATOM 0 HA THR A 37 -0.521 -8.943 -0.965 1.00 10.00 H new ATOM 0 HB THR A 37 1.676 -9.492 -1.954 1.00 50.00 H new ATOM 0 HG1 THR A 37 3.188 -10.737 -0.632 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.108 -8.420 -0.215 1.00 50.00 H new ATOM 0 HG22 THR A 37 1.536 -7.602 -0.387 1.00 50.00 H new ATOM 0 HG23 THR A 37 1.825 -8.695 0.987 1.00 50.00 H new ATOM 637 N THR A 38 -1.263 -10.573 -2.731 1.00 10.00 N ATOM 638 CA THR A 38 -1.752 -11.445 -3.809 1.00 10.00 C ATOM 639 C THR A 38 -1.275 -10.855 -5.166 1.00 10.00 C ATOM 640 O THR A 38 -0.856 -9.689 -5.199 1.00 50.00 O ATOM 641 CB THR A 38 -3.329 -11.568 -3.737 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.937 -10.261 -3.714 1.00 50.00 O ATOM 643 CG2 THR A 38 -3.796 -12.359 -2.496 1.00 50.00 C ATOM 0 H THR A 38 -1.524 -9.596 -2.860 1.00 10.00 H new ATOM 0 HA THR A 38 -1.351 -12.453 -3.703 1.00 10.00 H new ATOM 0 HB THR A 38 -3.642 -12.111 -4.629 1.00 50.00 H new ATOM 0 HG1 THR A 38 -3.243 -9.576 -3.811 1.00 50.00 H new ATOM 0 HG21 THR A 38 -4.884 -12.417 -2.490 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.379 -13.366 -2.528 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.454 -11.854 -1.593 1.00 50.00 H new ATOM 651 N PRO A 39 -1.278 -11.637 -6.298 1.00 10.00 N ATOM 652 CA PRO A 39 -0.856 -11.130 -7.636 1.00 10.00 C ATOM 653 C PRO A 39 -1.487 -9.763 -8.030 1.00 10.00 C ATOM 654 O PRO A 39 -2.714 -9.627 -8.072 1.00 50.00 O ATOM 655 CB PRO A 39 -1.326 -12.251 -8.588 1.00 50.00 C ATOM 656 CG PRO A 39 -1.230 -13.499 -7.768 1.00 50.00 C ATOM 657 CD PRO A 39 -1.620 -13.091 -6.361 1.00 50.00 C ATOM 0 HA PRO A 39 0.215 -10.928 -7.665 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -2.346 -12.079 -8.932 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.696 -12.309 -9.475 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -1.896 -14.272 -8.151 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -0.220 -13.908 -7.792 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.681 -13.260 -6.176 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -1.071 -13.663 -5.613 1.00 50.00 H new ATOM 665 N THR A 40 -0.606 -8.757 -8.224 1.00 10.00 N ATOM 666 CA THR A 40 -0.933 -7.372 -8.654 1.00 10.00 C ATOM 667 C THR A 40 -1.851 -6.607 -7.668 1.00 10.00 C ATOM 668 O THR A 40 -2.316 -5.514 -7.991 1.00 50.00 O ATOM 669 CB THR A 40 -1.515 -7.301 -10.125 1.00 50.00 C ATOM 670 OG1 THR A 40 -2.818 -7.907 -10.215 1.00 50.00 O ATOM 671 CG2 THR A 40 -0.576 -7.977 -11.145 1.00 50.00 C ATOM 0 H THR A 40 0.395 -8.889 -8.080 1.00 10.00 H new ATOM 0 HA THR A 40 0.030 -6.861 -8.650 1.00 10.00 H new ATOM 0 HB THR A 40 -1.599 -6.241 -10.365 1.00 50.00 H new ATOM 0 HG1 THR A 40 -2.955 -8.502 -9.449 1.00 50.00 H new ATOM 0 HG21 THR A 40 -1.011 -7.907 -12.142 1.00 50.00 H new ATOM 0 HG22 THR A 40 0.392 -7.476 -11.136 1.00 50.00 H new ATOM 0 HG23 THR A 40 -0.445 -9.026 -10.879 1.00 50.00 H new ATOM 679 N ALA A 41 -2.074 -7.151 -6.451 1.00 10.00 N ATOM 680 CA ALA A 41 -2.996 -6.542 -5.466 1.00 10.00 C ATOM 681 C ALA A 41 -2.519 -6.841 -4.040 1.00 10.00 C ATOM 682 O ALA A 41 -2.351 -7.999 -3.669 1.00 50.00 O ATOM 683 CB ALA A 41 -4.426 -7.067 -5.695 1.00 50.00 C ATOM 0 H ALA A 41 -1.629 -8.010 -6.127 1.00 10.00 H new ATOM 0 HA ALA A 41 -3.002 -5.460 -5.599 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.100 -6.615 -4.967 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.752 -6.807 -6.702 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.439 -8.151 -5.578 1.00 50.00 H new ATOM 689 N LEU A 42 -2.295 -5.793 -3.240 1.00 10.00 N ATOM 690 CA LEU A 42 -1.749 -5.923 -1.882 1.00 10.00 C ATOM 691 C LEU A 42 -2.833 -5.566 -0.861 1.00 10.00 C ATOM 692 O LEU A 42 -3.405 -4.472 -0.926 1.00 50.00 O ATOM 693 CB LEU A 42 -0.505 -5.000 -1.712 1.00 50.00 C ATOM 694 CG LEU A 42 0.596 -5.118 -2.817 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.809 -4.222 -2.503 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.030 -6.581 -3.046 1.00 50.00 C ATOM 0 H LEU A 42 -2.487 -4.830 -3.515 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.432 -6.952 -1.715 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.847 -3.966 -1.678 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.047 -5.216 -0.747 1.00 50.00 H new ATOM 0 HG LEU A 42 0.151 -4.763 -3.746 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.554 -4.329 -3.291 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.488 -3.182 -2.446 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.244 -4.520 -1.549 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.796 -6.616 -3.821 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.433 -6.990 -2.119 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.169 -7.171 -3.359 1.00 50.00 H new ATOM 708 N LYS A 43 -3.111 -6.485 0.071 1.00 10.00 N ATOM 709 CA LYS A 43 -4.057 -6.234 1.160 1.00 10.00 C ATOM 710 C LYS A 43 -3.309 -5.547 2.312 1.00 10.00 C ATOM 711 O LYS A 43 -2.488 -6.170 3.019 1.00 50.00 O ATOM 712 CB LYS A 43 -4.721 -7.549 1.644 1.00 50.00 C ATOM 713 CG LYS A 43 -5.659 -7.367 2.859 1.00 50.00 C ATOM 714 CD LYS A 43 -6.400 -8.660 3.247 1.00 50.00 C ATOM 715 CE LYS A 43 -7.340 -8.448 4.439 1.00 50.00 C ATOM 716 NZ LYS A 43 -8.072 -9.691 4.799 1.00 75.00 N ATOM 0 H LYS A 43 -2.690 -7.414 0.091 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.856 -5.586 0.799 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.289 -7.982 0.821 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.941 -8.264 1.904 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.076 -7.019 3.712 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.389 -6.590 2.634 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.974 -9.019 2.393 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.673 -9.435 3.492 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -6.764 -8.105 5.298 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -8.056 -7.662 4.201 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -8.696 -9.504 5.609 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -8.642 -10.005 3.988 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -7.390 -10.435 5.052 1.00 75.00 H new ATOM 730 N VAL A 44 -3.618 -4.260 2.478 1.00 10.00 N ATOM 731 CA VAL A 44 -2.982 -3.367 3.448 1.00 10.00 C ATOM 732 C VAL A 44 -4.001 -3.039 4.556 1.00 10.00 C ATOM 733 O VAL A 44 -5.200 -2.948 4.271 1.00 50.00 O ATOM 734 CB VAL A 44 -2.526 -2.029 2.744 1.00 50.00 C ATOM 735 CG1 VAL A 44 -1.656 -1.174 3.678 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.812 -2.303 1.399 1.00 50.00 C ATOM 0 H VAL A 44 -4.339 -3.797 1.925 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.105 -3.856 3.871 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.427 -1.459 2.519 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -1.359 -0.260 3.163 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.225 -0.918 4.572 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -0.766 -1.736 3.962 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.514 -1.357 0.946 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.928 -2.916 1.575 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.491 -2.829 0.727 1.00 50.00 H new ATOM 746 N ASP A 45 -3.533 -2.851 5.801 1.00 10.00 N ATOM 747 CA ASP A 45 -4.403 -2.410 6.908 1.00 10.00 C ATOM 748 C ASP A 45 -4.826 -0.951 6.686 1.00 10.00 C ATOM 749 O ASP A 45 -3.984 -0.101 6.380 1.00 50.00 O ATOM 750 CB ASP A 45 -3.685 -2.563 8.267 1.00 50.00 C ATOM 751 CG ASP A 45 -4.601 -2.235 9.466 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.414 -3.104 9.850 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.544 -1.097 10.004 1.00 50.00 O ATOM 0 H ASP A 45 -2.559 -2.997 6.068 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.292 -3.040 6.925 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.316 -3.584 8.365 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.815 -1.907 8.289 1.00 50.00 H new ATOM 758 N GLY A 46 -6.128 -0.679 6.845 1.00 10.00 N ATOM 759 CA GLY A 46 -6.690 0.639 6.546 1.00 10.00 C ATOM 760 C GLY A 46 -7.392 0.666 5.195 1.00 10.00 C ATOM 761 O GLY A 46 -8.052 1.651 4.852 1.00 50.00 O ATOM 0 H GLY A 46 -6.811 -1.358 7.180 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -7.397 0.918 7.328 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -5.894 1.383 6.556 1.00 10.00 H new ATOM 765 N ILE A 47 -7.247 -0.434 4.425 1.00 10.00 N ATOM 766 CA ILE A 47 -7.838 -0.583 3.081 1.00 10.00 C ATOM 767 C ILE A 47 -9.050 -1.529 3.130 1.00 10.00 C ATOM 768 O ILE A 47 -9.089 -2.442 3.968 1.00 50.00 O ATOM 769 CB ILE A 47 -6.743 -1.112 2.082 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.565 -0.083 1.969 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.323 -1.472 0.693 1.00 50.00 C ATOM 772 CD1 ILE A 47 -5.964 1.334 1.569 1.00 50.00 C ATOM 0 H ILE A 47 -6.712 -1.249 4.723 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.190 0.387 2.730 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.352 -2.043 2.492 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.051 -0.039 2.929 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -4.847 -0.459 1.240 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.522 -1.831 0.046 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.077 -2.252 0.804 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -7.779 -0.587 0.249 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.075 1.962 1.521 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.448 1.314 0.592 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -6.655 1.740 2.308 1.00 50.00 H new ATOM 784 N ALA A 48 -10.031 -1.301 2.218 1.00 10.00 N ATOM 785 CA ALA A 48 -11.288 -2.072 2.146 1.00 10.00 C ATOM 786 C ALA A 48 -11.030 -3.577 1.947 1.00 10.00 C ATOM 787 O ALA A 48 -11.573 -4.402 2.692 1.00 50.00 O ATOM 788 CB ALA A 48 -12.182 -1.516 1.025 1.00 50.00 C ATOM 0 H ALA A 48 -9.966 -0.570 1.509 1.00 10.00 H new ATOM 0 HA ALA A 48 -11.804 -1.962 3.100 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.107 -2.090 0.979 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.414 -0.471 1.229 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -11.660 -1.592 0.071 1.00 50.00 H new ATOM 794 N ALA A 49 -10.204 -3.922 0.941 1.00 10.00 N ATOM 795 CA ALA A 49 -9.778 -5.315 0.713 1.00 10.00 C ATOM 796 C ALA A 49 -8.385 -5.381 0.062 1.00 10.00 C ATOM 797 O ALA A 49 -7.473 -5.981 0.621 1.00 50.00 O ATOM 798 CB ALA A 49 -10.822 -6.048 -0.142 1.00 50.00 C ATOM 0 H ALA A 49 -9.819 -3.254 0.273 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.703 -5.813 1.680 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.501 -7.076 -0.306 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.782 -6.046 0.375 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.926 -5.543 -1.102 1.00 50.00 H new ATOM 804 N TRP A 50 -8.217 -4.742 -1.112 1.00 10.00 N ATOM 805 CA TRP A 50 -6.926 -4.748 -1.855 1.00 10.00 C ATOM 806 C TRP A 50 -6.670 -3.385 -2.526 1.00 10.00 C ATOM 807 O TRP A 50 -7.608 -2.683 -2.910 1.00 50.00 O ATOM 808 CB TRP A 50 -6.891 -5.867 -2.942 1.00 50.00 C ATOM 809 CG TRP A 50 -6.840 -7.286 -2.411 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.739 -7.953 -1.948 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.935 -8.204 -2.298 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.086 -9.221 -1.556 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.426 -9.396 -1.757 1.00 50.00 C ATOM 814 CE3 TRP A 50 -9.297 -8.127 -2.602 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -8.233 -10.504 -1.517 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.099 -9.224 -2.360 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.565 -10.400 -1.822 1.00 50.00 C ATOM 0 H TRP A 50 -8.956 -4.212 -1.573 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.143 -4.946 -1.123 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.774 -5.765 -3.574 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -6.022 -5.704 -3.580 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.742 -7.541 -1.898 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -5.447 -9.920 -1.176 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.715 -7.223 -3.020 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -7.824 -11.414 -1.105 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -11.153 -9.174 -2.589 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -10.216 -11.243 -1.643 1.00 50.00 H new ATOM 828 N ILE A 51 -5.381 -3.032 -2.668 1.00 10.00 N ATOM 829 CA ILE A 51 -4.918 -1.911 -3.507 1.00 10.00 C ATOM 830 C ILE A 51 -3.943 -2.473 -4.552 1.00 10.00 C ATOM 831 O ILE A 51 -2.991 -3.157 -4.181 1.00 50.00 O ATOM 832 CB ILE A 51 -4.196 -0.789 -2.653 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.196 -0.026 -1.743 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.431 0.208 -3.543 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.271 0.768 -2.475 1.00 50.00 C ATOM 0 H ILE A 51 -4.621 -3.523 -2.198 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.782 -1.446 -3.982 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.475 -1.304 -2.018 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.684 -0.745 -1.085 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.634 0.657 -1.107 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -2.951 0.960 -2.917 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.673 -0.324 -4.117 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.127 0.695 -4.226 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.916 1.262 -1.749 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.800 1.517 -3.111 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.867 0.093 -3.089 1.00 50.00 H new ATOM 847 N HIS A 52 -4.173 -2.165 -5.841 1.00 10.00 N ATOM 848 CA HIS A 52 -3.313 -2.637 -6.944 1.00 10.00 C ATOM 849 C HIS A 52 -1.867 -2.127 -6.743 1.00 10.00 C ATOM 850 O HIS A 52 -1.663 -0.944 -6.440 1.00 50.00 O ATOM 851 CB HIS A 52 -3.893 -2.174 -8.305 1.00 50.00 C ATOM 852 CG HIS A 52 -3.225 -2.786 -9.516 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.037 -2.320 -10.039 1.00 50.00 N ATOM 854 CD2 HIS A 52 -3.599 -3.817 -10.317 1.00 50.00 C ATOM 855 CE1 HIS A 52 -1.702 -3.045 -11.089 1.00 50.00 C ATOM 856 NE2 HIS A 52 -2.633 -3.957 -11.281 1.00 50.00 N ATOM 0 H HIS A 52 -4.955 -1.586 -6.147 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.288 -3.727 -6.943 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -4.956 -2.414 -8.333 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -3.810 -1.089 -8.370 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.492 -4.416 -10.214 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -0.814 -2.913 -11.690 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -2.635 -4.654 -12.026 1.00 50.00 H new ATOM 865 N ALA A 53 -0.895 -3.034 -6.965 1.00 10.00 N ATOM 866 CA ALA A 53 0.513 -2.905 -6.509 1.00 10.00 C ATOM 867 C ALA A 53 1.213 -1.583 -6.911 1.00 10.00 C ATOM 868 O ALA A 53 2.035 -1.069 -6.145 1.00 50.00 O ATOM 869 CB ALA A 53 1.329 -4.117 -6.999 1.00 50.00 C ATOM 0 H ALA A 53 -1.066 -3.899 -7.478 1.00 10.00 H new ATOM 0 HA ALA A 53 0.472 -2.881 -5.420 1.00 10.00 H new ATOM 0 HB1 ALA A 53 2.362 -4.020 -6.663 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.900 -5.033 -6.593 1.00 50.00 H new ATOM 0 HB3 ALA A 53 1.304 -4.156 -8.088 1.00 50.00 H new ATOM 875 N ALA A 54 0.874 -1.030 -8.088 1.00 10.00 N ATOM 876 CA ALA A 54 1.529 0.195 -8.610 1.00 10.00 C ATOM 877 C ALA A 54 1.217 1.440 -7.752 1.00 10.00 C ATOM 878 O ALA A 54 2.037 2.364 -7.680 1.00 50.00 O ATOM 879 CB ALA A 54 1.148 0.422 -10.078 1.00 50.00 C ATOM 0 H ALA A 54 0.151 -1.407 -8.700 1.00 10.00 H new ATOM 0 HA ALA A 54 2.606 0.039 -8.550 1.00 10.00 H new ATOM 0 HB1 ALA A 54 1.637 1.324 -10.445 1.00 50.00 H new ATOM 0 HB2 ALA A 54 1.469 -0.433 -10.674 1.00 50.00 H new ATOM 0 HB3 ALA A 54 0.067 0.536 -10.160 1.00 50.00 H new ATOM 885 N HIS A 55 0.051 1.437 -7.077 1.00 10.00 N ATOM 886 CA HIS A 55 -0.326 2.511 -6.127 1.00 10.00 C ATOM 887 C HIS A 55 0.562 2.479 -4.867 1.00 10.00 C ATOM 888 O HIS A 55 0.755 3.497 -4.215 1.00 50.00 O ATOM 889 CB HIS A 55 -1.796 2.376 -5.669 1.00 50.00 C ATOM 890 CG HIS A 55 -2.857 2.576 -6.716 1.00 50.00 C ATOM 891 ND1 HIS A 55 -3.250 3.820 -7.160 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.672 1.689 -7.336 1.00 50.00 C ATOM 893 CE1 HIS A 55 -4.253 3.687 -8.005 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.526 2.406 -8.132 1.00 50.00 N ATOM 0 H HIS A 55 -0.650 0.702 -7.170 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.189 3.451 -6.661 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -1.927 1.383 -5.239 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -1.969 3.096 -4.869 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -2.830 4.706 -6.879 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -3.652 0.615 -7.224 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -4.765 4.494 -8.508 1.00 50.00 H new ATOM 903 N VAL A 56 1.118 1.306 -4.551 1.00 10.00 N ATOM 904 CA VAL A 56 1.775 1.065 -3.256 1.00 10.00 C ATOM 905 C VAL A 56 3.294 1.257 -3.381 1.00 10.00 C ATOM 906 O VAL A 56 3.931 0.652 -4.245 1.00 50.00 O ATOM 907 CB VAL A 56 1.472 -0.394 -2.736 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.132 -0.663 -1.366 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.048 -0.674 -2.685 1.00 50.00 C ATOM 0 H VAL A 56 1.128 0.501 -5.177 1.00 10.00 H new ATOM 0 HA VAL A 56 1.378 1.785 -2.541 1.00 10.00 H new ATOM 0 HB VAL A 56 1.914 -1.085 -3.454 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.899 -1.678 -1.043 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.212 -0.549 -1.454 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.751 0.047 -0.633 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.219 -1.688 -2.322 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.527 0.038 -2.012 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.471 -0.570 -3.684 1.00 50.00 H new ATOM 919 N LYS A 57 3.847 2.125 -2.525 1.00 10.00 N ATOM 920 CA LYS A 57 5.292 2.299 -2.358 1.00 10.00 C ATOM 921 C LYS A 57 5.714 1.672 -1.027 1.00 10.00 C ATOM 922 O LYS A 57 5.153 2.014 0.007 1.00 50.00 O ATOM 923 CB LYS A 57 5.666 3.808 -2.370 1.00 50.00 C ATOM 924 CG LYS A 57 7.125 4.093 -1.926 1.00 50.00 C ATOM 925 CD LYS A 57 7.492 5.590 -1.887 1.00 50.00 C ATOM 926 CE LYS A 57 7.489 6.240 -3.277 1.00 50.00 C ATOM 927 NZ LYS A 57 8.212 7.539 -3.281 1.00 75.00 N ATOM 0 H LYS A 57 3.294 2.734 -1.921 1.00 10.00 H new ATOM 0 HA LYS A 57 5.811 1.811 -3.183 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.518 4.202 -3.376 1.00 50.00 H new ATOM 0 HB3 LYS A 57 4.984 4.347 -1.713 1.00 50.00 H new ATOM 0 HG2 LYS A 57 7.282 3.666 -0.935 1.00 50.00 H new ATOM 0 HG3 LYS A 57 7.806 3.581 -2.605 1.00 50.00 H new ATOM 0 HD2 LYS A 57 6.786 6.116 -1.244 1.00 50.00 H new ATOM 0 HD3 LYS A 57 8.479 5.706 -1.439 1.00 50.00 H new ATOM 0 HE2 LYS A 57 7.953 5.564 -3.995 1.00 50.00 H new ATOM 0 HE3 LYS A 57 6.461 6.395 -3.603 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 8.188 7.947 -4.237 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.755 8.193 -2.614 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 9.200 7.387 -2.994 1.00 75.00 H new ATOM 941 N ALA A 58 6.702 0.768 -1.053 1.00 10.00 N ATOM 942 CA ALA A 58 7.295 0.223 0.172 1.00 10.00 C ATOM 943 C ALA A 58 8.267 1.252 0.771 1.00 10.00 C ATOM 944 O ALA A 58 9.347 1.495 0.215 1.00 50.00 O ATOM 945 CB ALA A 58 7.998 -1.109 -0.106 1.00 50.00 C ATOM 0 H ALA A 58 7.108 0.399 -1.913 1.00 10.00 H new ATOM 0 HA ALA A 58 6.504 0.025 0.895 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.430 -1.493 0.819 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.276 -1.827 -0.495 1.00 50.00 H new ATOM 0 HB3 ALA A 58 8.789 -0.957 -0.840 1.00 50.00 H new ATOM 951 N ALA A 59 7.843 1.878 1.871 1.00 10.00 N ATOM 952 CA ALA A 59 8.639 2.864 2.605 1.00 10.00 C ATOM 953 C ALA A 59 9.474 2.140 3.675 1.00 10.00 C ATOM 954 O ALA A 59 8.913 1.478 4.546 1.00 50.00 O ATOM 955 CB ALA A 59 7.705 3.907 3.243 1.00 50.00 C ATOM 0 H ALA A 59 6.925 1.712 2.283 1.00 10.00 H new ATOM 0 HA ALA A 59 9.316 3.383 1.927 1.00 10.00 H new ATOM 0 HB1 ALA A 59 8.298 4.641 3.789 1.00 50.00 H new ATOM 0 HB2 ALA A 59 7.134 4.410 2.462 1.00 50.00 H new ATOM 0 HB3 ALA A 59 7.020 3.410 3.930 1.00 50.00 H new