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 40 THR OG1 : rot -101:sc= 0.748 USER MOD Set 1.2: A 52 HIS : no HD1:sc= 0.638 K(o=1.4,f=-0.3) USER MOD Single : A 9 MET CE :methyl 155:sc= -0.424 (180deg=-1.3!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 41:sc= 0.186 USER MOD Single : A 37 THR OG1 : rot 20:sc= 0.0879 USER MOD Single : A 38 THR OG1 : rot 3:sc= 1.17 USER MOD Single : A 43 LYS NZ :NH3+ -168:sc= 0.859 (180deg=0.678) USER MOD Single : A 55 HIS : no HE2:sc= 0.118 K(o=0.12,f=-0.5) USER MOD Single : A 57 LYS NZ :NH3+ 163:sc= 0.138 (180deg=-0.232) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.449 -10.544 4.557 1.00 10.00 N ATOM 141 CA MET A 9 4.858 -10.724 5.889 1.00 10.00 C ATOM 142 C MET A 9 4.244 -9.421 6.435 1.00 10.00 C ATOM 143 O MET A 9 4.554 -8.313 5.967 1.00 50.00 O ATOM 144 CB MET A 9 5.925 -11.298 6.855 1.00 50.00 C ATOM 145 CG MET A 9 7.192 -10.446 7.003 1.00 50.00 C ATOM 146 SD MET A 9 8.488 -11.325 7.881 1.00 50.00 S ATOM 147 CE MET A 9 8.733 -12.766 6.827 1.00 75.00 C ATOM 0 HA MET A 9 4.035 -11.434 5.805 1.00 10.00 H new ATOM 0 HB2 MET A 9 5.473 -11.423 7.839 1.00 50.00 H new ATOM 0 HB3 MET A 9 6.211 -12.291 6.507 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.553 -10.157 6.016 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.951 -9.526 7.536 1.00 50.00 H new ATOM 0 HE1 MET A 9 9.743 -13.151 6.966 1.00 75.00 H new ATOM 0 HE2 MET A 9 8.011 -13.538 7.092 1.00 75.00 H new ATOM 0 HE3 MET A 9 8.594 -12.482 5.784 1.00 75.00 H new ATOM 157 N VAL A 10 3.387 -9.601 7.443 1.00 10.00 N ATOM 158 CA VAL A 10 2.577 -8.544 8.057 1.00 10.00 C ATOM 159 C VAL A 10 3.427 -7.418 8.692 1.00 10.00 C ATOM 160 O VAL A 10 4.486 -7.674 9.289 1.00 50.00 O ATOM 161 CB VAL A 10 1.623 -9.176 9.134 1.00 50.00 C ATOM 162 CG1 VAL A 10 0.561 -10.081 8.468 1.00 50.00 C ATOM 163 CG2 VAL A 10 2.424 -9.969 10.207 1.00 50.00 C ATOM 0 H VAL A 10 3.232 -10.515 7.868 1.00 10.00 H new ATOM 0 HA VAL A 10 1.995 -8.079 7.261 1.00 10.00 H new ATOM 0 HB VAL A 10 1.109 -8.357 9.638 1.00 50.00 H new ATOM 0 HG11 VAL A 10 -0.087 -10.506 9.234 1.00 50.00 H new ATOM 0 HG12 VAL A 10 -0.037 -9.490 7.774 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.057 -10.885 7.925 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.734 -10.393 10.937 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.981 -10.772 9.725 1.00 50.00 H new ATOM 0 HG23 VAL A 10 3.119 -9.298 10.712 1.00 50.00 H new ATOM 173 N GLY A 11 2.953 -6.172 8.525 1.00 10.00 N ATOM 174 CA GLY A 11 3.582 -5.003 9.155 1.00 10.00 C ATOM 175 C GLY A 11 4.433 -4.201 8.180 1.00 10.00 C ATOM 176 O GLY A 11 5.163 -3.298 8.603 1.00 50.00 O ATOM 0 H GLY A 11 2.135 -5.950 7.958 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.808 -4.358 9.571 1.00 10.00 H new ATOM 0 HA3 GLY A 11 4.203 -5.334 9.987 1.00 10.00 H new ATOM 180 N ASP A 12 4.348 -4.543 6.869 1.00 10.00 N ATOM 181 CA ASP A 12 5.167 -3.918 5.808 1.00 10.00 C ATOM 182 C ASP A 12 4.857 -2.415 5.699 1.00 10.00 C ATOM 183 O ASP A 12 3.852 -2.032 5.101 1.00 50.00 O ATOM 184 CB ASP A 12 4.897 -4.618 4.438 1.00 50.00 C ATOM 185 CG ASP A 12 5.814 -4.187 3.261 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.729 -3.348 3.433 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.623 -4.714 2.144 1.00 50.00 O ATOM 0 H ASP A 12 3.710 -5.259 6.522 1.00 10.00 H new ATOM 0 HA ASP A 12 6.218 -4.038 6.069 1.00 10.00 H new ATOM 0 HB2 ASP A 12 4.999 -5.694 4.576 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.862 -4.429 4.154 1.00 50.00 H new ATOM 192 N THR A 13 5.756 -1.578 6.234 1.00 10.00 N ATOM 193 CA THR A 13 5.550 -0.127 6.268 1.00 10.00 C ATOM 194 C THR A 13 5.695 0.441 4.842 1.00 10.00 C ATOM 195 O THR A 13 6.775 0.400 4.250 1.00 50.00 O ATOM 196 CB THR A 13 6.559 0.555 7.243 1.00 50.00 C ATOM 197 OG1 THR A 13 6.440 -0.049 8.548 1.00 50.00 O ATOM 198 CG2 THR A 13 6.328 2.082 7.342 1.00 50.00 C ATOM 0 H THR A 13 6.635 -1.884 6.650 1.00 10.00 H new ATOM 0 HA THR A 13 4.546 0.083 6.636 1.00 10.00 H new ATOM 0 HB THR A 13 7.565 0.405 6.850 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.073 0.375 9.164 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.052 2.516 8.031 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.449 2.533 6.357 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.319 2.274 7.707 1.00 50.00 H new ATOM 206 N VAL A 14 4.560 0.890 4.293 1.00 10.00 N ATOM 207 CA VAL A 14 4.434 1.396 2.915 1.00 10.00 C ATOM 208 C VAL A 14 3.655 2.725 2.903 1.00 10.00 C ATOM 209 O VAL A 14 3.224 3.222 3.942 1.00 50.00 O ATOM 210 CB VAL A 14 3.685 0.350 1.998 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.500 -0.956 1.829 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.254 0.062 2.534 1.00 50.00 C ATOM 0 H VAL A 14 3.679 0.913 4.806 1.00 10.00 H new ATOM 0 HA VAL A 14 5.439 1.557 2.525 1.00 10.00 H new ATOM 0 HB VAL A 14 3.588 0.795 1.008 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.950 -1.648 1.192 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.462 -0.728 1.371 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.662 -1.413 2.805 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.761 -0.661 1.884 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.318 -0.343 3.544 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.678 0.987 2.550 1.00 50.00 H new ATOM 222 N TRP A 15 3.493 3.287 1.701 1.00 10.00 N ATOM 223 CA TRP A 15 2.658 4.465 1.440 1.00 10.00 C ATOM 224 C TRP A 15 1.644 4.082 0.349 1.00 10.00 C ATOM 225 O TRP A 15 1.942 3.229 -0.494 1.00 50.00 O ATOM 226 CB TRP A 15 3.536 5.657 0.965 1.00 50.00 C ATOM 227 CG TRP A 15 4.541 6.160 1.991 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.415 6.141 3.354 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.814 6.782 1.726 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.525 6.683 3.941 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.391 7.097 2.972 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.516 7.102 0.560 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.635 7.716 3.086 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.749 7.721 0.674 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.298 8.020 1.929 1.00 50.00 C ATOM 0 H TRP A 15 3.949 2.927 0.863 1.00 10.00 H new ATOM 0 HA TRP A 15 2.143 4.775 2.349 1.00 10.00 H new ATOM 0 HB2 TRP A 15 4.075 5.357 0.066 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.882 6.482 0.684 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.561 5.753 3.889 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.681 6.765 4.946 1.00 50.00 H new ATOM 0 HE3 TRP A 15 6.104 6.871 -0.411 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 8.059 7.947 4.052 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.298 7.978 -0.220 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.264 8.500 1.983 1.00 50.00 H new ATOM 246 N VAL A 16 0.460 4.715 0.362 1.00 10.00 N ATOM 247 CA VAL A 16 -0.594 4.465 -0.639 1.00 10.00 C ATOM 248 C VAL A 16 -0.698 5.673 -1.582 1.00 10.00 C ATOM 249 O VAL A 16 -1.152 6.751 -1.186 1.00 50.00 O ATOM 250 CB VAL A 16 -2.003 4.139 0.015 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.141 4.100 -1.050 1.00 50.00 C ATOM 252 CG2 VAL A 16 -1.940 2.796 0.785 1.00 50.00 C ATOM 0 H VAL A 16 0.205 5.412 1.062 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.309 3.577 -1.203 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.235 4.942 0.715 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.089 3.874 -0.562 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.210 5.069 -1.545 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.921 3.330 -1.789 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -2.913 2.585 1.228 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.673 1.994 0.097 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.189 2.863 1.572 1.00 50.00 H new ATOM 262 N ARG A 17 -0.228 5.459 -2.816 1.00 10.00 N ATOM 263 CA ARG A 17 -0.252 6.433 -3.911 1.00 10.00 C ATOM 264 C ARG A 17 -1.671 6.541 -4.503 1.00 10.00 C ATOM 265 O ARG A 17 -2.347 5.529 -4.693 1.00 50.00 O ATOM 266 CB ARG A 17 0.758 5.950 -4.978 1.00 50.00 C ATOM 267 CG ARG A 17 0.843 6.814 -6.243 1.00 50.00 C ATOM 268 CD ARG A 17 1.775 6.202 -7.305 1.00 50.00 C ATOM 269 NE ARG A 17 3.172 6.096 -6.832 1.00 50.00 N ATOM 270 CZ ARG A 17 3.921 4.980 -6.841 1.00 50.00 C ATOM 271 NH1 ARG A 17 3.436 3.825 -7.286 1.00 75.00 N ATOM 272 NH2 ARG A 17 5.166 5.040 -6.401 1.00 75.00 N ATOM 0 H ARG A 17 0.194 4.571 -3.088 1.00 10.00 H new ATOM 0 HA ARG A 17 0.023 7.425 -3.553 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.747 5.904 -4.523 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.494 4.934 -5.270 1.00 50.00 H new ATOM 0 HG2 ARG A 17 -0.155 6.936 -6.665 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.201 7.809 -5.978 1.00 50.00 H new ATOM 0 HD2 ARG A 17 1.410 5.212 -7.578 1.00 50.00 H new ATOM 0 HD3 ARG A 17 1.745 6.813 -8.207 1.00 50.00 H new ATOM 0 HE ARG A 17 3.605 6.944 -6.467 1.00 50.00 H new ATOM 0 HH11 ARG A 17 2.477 3.773 -7.630 1.00 75.00 H new ATOM 0 HH12 ARG A 17 4.023 2.991 -7.283 1.00 75.00 H new ATOM 0 HH21 ARG A 17 5.545 5.924 -6.061 1.00 75.00 H new ATOM 0 HH22 ARG A 17 5.748 4.202 -6.401 1.00 75.00 H new ATOM 286 N ARG A 18 -2.119 7.768 -4.794 1.00 10.00 N ATOM 287 CA ARG A 18 -3.449 8.027 -5.381 1.00 10.00 C ATOM 288 C ARG A 18 -3.319 9.039 -6.530 1.00 10.00 C ATOM 289 O ARG A 18 -2.966 10.203 -6.303 1.00 50.00 O ATOM 290 CB ARG A 18 -4.431 8.548 -4.293 1.00 50.00 C ATOM 291 CG ARG A 18 -5.784 9.055 -4.849 1.00 50.00 C ATOM 292 CD ARG A 18 -6.742 9.542 -3.752 1.00 50.00 C ATOM 293 NE ARG A 18 -7.388 8.433 -3.018 1.00 75.00 N ATOM 294 CZ ARG A 18 -8.718 8.253 -2.917 1.00 75.00 C ATOM 295 NH1 ARG A 18 -9.573 9.097 -3.493 1.00 75.00 N ATOM 296 NH2 ARG A 18 -9.189 7.214 -2.242 1.00 75.00 N ATOM 0 H ARG A 18 -1.573 8.614 -4.631 1.00 10.00 H new ATOM 0 HA ARG A 18 -3.852 7.096 -5.779 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.622 7.747 -3.578 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -3.951 9.358 -3.744 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -5.600 9.869 -5.550 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.262 8.253 -5.411 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.192 10.166 -3.047 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -7.511 10.170 -4.201 1.00 50.00 H new ATOM 0 HE ARG A 18 -6.782 7.756 -2.555 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -9.223 9.896 -4.022 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -10.578 8.944 -3.405 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -8.545 6.557 -1.803 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -10.196 7.072 -2.162 1.00 75.00 H new ATOM 443 N ARG A 27 -0.556 11.705 -5.847 1.00 10.00 N ATOM 444 CA ARG A 27 -0.280 12.142 -4.470 1.00 10.00 C ATOM 445 C ARG A 27 -0.506 10.958 -3.505 1.00 10.00 C ATOM 446 O ARG A 27 -1.575 10.343 -3.528 1.00 50.00 O ATOM 447 CB ARG A 27 -1.213 13.328 -4.109 1.00 50.00 C ATOM 448 CG ARG A 27 -1.022 13.887 -2.680 1.00 50.00 C ATOM 449 CD ARG A 27 -1.913 15.108 -2.392 1.00 50.00 C ATOM 450 NE ARG A 27 -1.678 15.652 -1.044 1.00 50.00 N ATOM 451 CZ ARG A 27 -1.732 16.953 -0.710 1.00 75.00 C ATOM 452 NH1 ARG A 27 -2.018 17.888 -1.622 1.00 75.00 N ATOM 453 NH2 ARG A 27 -1.488 17.308 0.542 1.00 75.00 N ATOM 0 HA ARG A 27 0.755 12.473 -4.383 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -1.048 14.133 -4.825 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.248 13.006 -4.224 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -1.243 13.103 -1.956 1.00 50.00 H new ATOM 0 HG3 ARG A 27 0.023 14.165 -2.540 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -1.720 15.882 -3.135 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -2.961 14.825 -2.492 1.00 50.00 H new ATOM 0 HE ARG A 27 -1.456 14.987 -0.303 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -2.199 17.619 -2.589 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -2.055 18.871 -1.351 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -1.263 16.598 1.239 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -1.525 18.292 0.810 1.00 75.00 H new ATOM 467 N TRP A 28 0.494 10.657 -2.659 1.00 10.00 N ATOM 468 CA TRP A 28 0.446 9.526 -1.703 1.00 10.00 C ATOM 469 C TRP A 28 0.177 10.004 -0.264 1.00 10.00 C ATOM 470 O TRP A 28 0.338 11.185 0.061 1.00 50.00 O ATOM 471 CB TRP A 28 1.767 8.691 -1.767 1.00 50.00 C ATOM 472 CG TRP A 28 3.034 9.488 -1.540 1.00 50.00 C ATOM 473 CD1 TRP A 28 3.819 10.070 -2.496 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.655 9.794 -0.283 1.00 50.00 C ATOM 475 NE1 TRP A 28 4.875 10.713 -1.911 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.798 10.555 -0.556 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.351 9.494 1.048 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.638 11.023 0.445 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.184 9.957 2.045 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.319 10.713 1.739 1.00 50.00 C ATOM 0 H TRP A 28 1.363 11.190 -2.615 1.00 10.00 H new ATOM 0 HA TRP A 28 -0.386 8.886 -1.997 1.00 10.00 H new ATOM 0 HB2 TRP A 28 1.715 7.898 -1.021 1.00 50.00 H new ATOM 0 HB3 TRP A 28 1.828 8.208 -2.742 1.00 50.00 H new ATOM 0 HD1 TRP A 28 3.632 10.028 -3.559 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.603 11.228 -2.407 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.477 8.908 1.292 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.513 11.611 0.211 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 3.956 9.732 3.076 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.956 11.059 2.539 1.00 50.00 H new ATOM 491 N LYS A 29 -0.225 9.043 0.592 1.00 10.00 N ATOM 492 CA LYS A 29 -0.399 9.226 2.052 1.00 10.00 C ATOM 493 C LYS A 29 0.303 8.064 2.781 1.00 10.00 C ATOM 494 O LYS A 29 0.566 7.024 2.166 1.00 50.00 O ATOM 495 CB LYS A 29 -1.916 9.272 2.423 1.00 50.00 C ATOM 496 CG LYS A 29 -2.692 10.448 1.790 1.00 50.00 C ATOM 497 CD LYS A 29 -4.179 10.471 2.199 1.00 50.00 C ATOM 498 CE LYS A 29 -4.937 11.655 1.584 1.00 50.00 C ATOM 499 NZ LYS A 29 -6.363 11.683 2.009 1.00 75.00 N ATOM 0 H LYS A 29 -0.443 8.096 0.283 1.00 10.00 H new ATOM 0 HA LYS A 29 0.045 10.173 2.359 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.382 8.337 2.113 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -2.011 9.332 3.507 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.224 11.387 2.085 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.619 10.383 0.704 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -4.653 9.540 1.889 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.253 10.520 3.285 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -4.453 12.587 1.876 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -4.883 11.595 0.497 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -6.840 12.498 1.572 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -6.832 10.805 1.708 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -6.415 11.766 3.044 1.00 75.00 H new ATOM 513 N GLY A 30 0.602 8.236 4.083 1.00 10.00 N ATOM 514 CA GLY A 30 1.255 7.193 4.871 1.00 10.00 C ATOM 515 C GLY A 30 1.379 7.558 6.356 1.00 10.00 C ATOM 516 O GLY A 30 0.869 8.601 6.771 1.00 50.00 O ATOM 0 H GLY A 30 0.399 9.089 4.604 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.691 6.265 4.776 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.248 7.005 4.464 1.00 10.00 H new ATOM 520 N PRO A 31 2.047 6.708 7.203 1.00 10.00 N ATOM 521 CA PRO A 31 2.548 5.368 6.814 1.00 10.00 C ATOM 522 C PRO A 31 1.486 4.250 7.025 1.00 10.00 C ATOM 523 O PRO A 31 0.865 4.141 8.094 1.00 50.00 O ATOM 524 CB PRO A 31 3.769 5.194 7.751 1.00 50.00 C ATOM 525 CG PRO A 31 3.408 5.937 9.012 1.00 50.00 C ATOM 526 CD PRO A 31 2.413 7.028 8.620 1.00 50.00 C ATOM 0 HA PRO A 31 2.793 5.291 5.755 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.961 4.141 7.956 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.673 5.601 7.299 1.00 50.00 H new ATOM 0 HG2 PRO A 31 2.969 5.261 9.746 1.00 50.00 H new ATOM 0 HG3 PRO A 31 4.296 6.372 9.471 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.537 7.018 9.268 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.858 8.020 8.701 1.00 50.00 H new ATOM 534 N TYR A 32 1.253 3.464 5.970 1.00 10.00 N ATOM 535 CA TYR A 32 0.388 2.270 6.005 1.00 10.00 C ATOM 536 C TYR A 32 1.235 1.012 6.276 1.00 10.00 C ATOM 537 O TYR A 32 2.462 1.097 6.376 1.00 50.00 O ATOM 538 CB TYR A 32 -0.357 2.137 4.656 1.00 50.00 C ATOM 539 CG TYR A 32 -1.418 3.216 4.409 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.062 4.495 3.972 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.780 2.956 4.600 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.018 5.468 3.738 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.739 3.928 4.364 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.351 5.184 3.932 1.00 50.00 C ATOM 545 OH TYR A 32 -4.308 6.156 3.696 1.00 50.00 O ATOM 0 H TYR A 32 1.663 3.637 5.052 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.342 2.374 6.808 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.373 2.170 3.847 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.835 1.158 4.614 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.020 4.729 3.814 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -3.090 1.978 4.938 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -1.718 6.450 3.403 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.785 3.706 4.517 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.198 5.790 3.881 1.00 50.00 H new ATOM 555 N THR A 33 0.558 -0.150 6.408 1.00 10.00 N ATOM 556 CA THR A 33 1.207 -1.454 6.640 1.00 10.00 C ATOM 557 C THR A 33 0.496 -2.552 5.825 1.00 10.00 C ATOM 558 O THR A 33 -0.691 -2.814 6.050 1.00 50.00 O ATOM 559 CB THR A 33 1.211 -1.853 8.168 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.113 -1.738 8.726 1.00 50.00 O ATOM 561 CG2 THR A 33 2.201 -1.002 8.996 1.00 50.00 C ATOM 0 H THR A 33 -0.459 -0.207 6.356 1.00 10.00 H new ATOM 0 HA THR A 33 2.243 -1.361 6.315 1.00 10.00 H new ATOM 0 HB THR A 33 1.541 -2.891 8.221 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.770 -2.070 8.079 1.00 50.00 H new ATOM 0 HG21 THR A 33 2.166 -1.315 10.039 1.00 50.00 H new ATOM 0 HG22 THR A 33 3.211 -1.140 8.610 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.925 0.050 8.924 1.00 50.00 H new ATOM 569 N VAL A 34 1.212 -3.165 4.858 1.00 10.00 N ATOM 570 CA VAL A 34 0.722 -4.342 4.132 1.00 10.00 C ATOM 571 C VAL A 34 0.759 -5.566 5.070 1.00 10.00 C ATOM 572 O VAL A 34 1.745 -5.788 5.809 1.00 50.00 O ATOM 573 CB VAL A 34 1.556 -4.648 2.827 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.980 -5.847 2.044 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.660 -3.411 1.913 1.00 50.00 C ATOM 0 H VAL A 34 2.139 -2.856 4.565 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.299 -4.129 3.814 1.00 10.00 H new ATOM 0 HB VAL A 34 2.561 -4.912 3.157 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.583 -6.024 1.153 1.00 50.00 H new ATOM 0 HG12 VAL A 34 0.996 -6.735 2.675 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.047 -5.630 1.750 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.241 -3.662 1.026 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.661 -3.094 1.614 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.152 -2.601 2.452 1.00 50.00 H new ATOM 585 N LEU A 35 -0.350 -6.310 5.061 1.00 10.00 N ATOM 586 CA LEU A 35 -0.513 -7.554 5.817 1.00 10.00 C ATOM 587 C LEU A 35 -0.232 -8.761 4.905 1.00 10.00 C ATOM 588 O LEU A 35 0.473 -9.700 5.292 1.00 50.00 O ATOM 589 CB LEU A 35 -1.949 -7.620 6.406 1.00 50.00 C ATOM 590 CG LEU A 35 -2.354 -6.425 7.328 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.803 -6.579 7.844 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.359 -6.240 8.504 1.00 50.00 C ATOM 0 H LEU A 35 -1.176 -6.059 4.517 1.00 10.00 H new ATOM 0 HA LEU A 35 0.199 -7.579 6.642 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.659 -7.676 5.581 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.047 -8.545 6.975 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.309 -5.522 6.720 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -4.054 -5.732 8.482 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.489 -6.611 6.998 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.889 -7.503 8.416 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.677 -5.399 9.121 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.338 -7.146 9.109 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.362 -6.044 8.110 1.00 50.00 H new ATOM 604 N LEU A 36 -0.762 -8.704 3.669 1.00 10.00 N ATOM 605 CA LEU A 36 -0.672 -9.823 2.705 1.00 10.00 C ATOM 606 C LEU A 36 -0.447 -9.270 1.286 1.00 10.00 C ATOM 607 O LEU A 36 -1.026 -8.241 0.930 1.00 50.00 O ATOM 608 CB LEU A 36 -1.983 -10.661 2.754 1.00 50.00 C ATOM 609 CG LEU A 36 -2.034 -11.947 1.865 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.074 -13.034 2.394 1.00 50.00 C ATOM 611 CD2 LEU A 36 -3.478 -12.479 1.740 1.00 50.00 C ATOM 0 H LEU A 36 -1.261 -7.890 3.310 1.00 10.00 H new ATOM 0 HA LEU A 36 0.169 -10.464 2.970 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.158 -10.956 3.788 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -2.810 -10.014 2.463 1.00 50.00 H new ATOM 0 HG LEU A 36 -1.696 -11.674 0.865 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -1.133 -13.914 1.754 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.053 -12.651 2.391 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -1.356 -13.305 3.411 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -3.484 -13.373 1.117 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -3.862 -12.724 2.730 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.109 -11.716 1.285 1.00 50.00 H new ATOM 623 N THR A 37 0.396 -9.939 0.479 1.00 10.00 N ATOM 624 CA THR A 37 0.605 -9.570 -0.933 1.00 10.00 C ATOM 625 C THR A 37 0.049 -10.677 -1.841 1.00 10.00 C ATOM 626 O THR A 37 0.373 -11.855 -1.664 1.00 50.00 O ATOM 627 CB THR A 37 2.123 -9.314 -1.260 1.00 50.00 C ATOM 628 OG1 THR A 37 2.895 -10.507 -1.084 1.00 50.00 O ATOM 629 CG2 THR A 37 2.715 -8.207 -0.381 1.00 50.00 C ATOM 0 H THR A 37 0.946 -10.742 0.783 1.00 10.00 H new ATOM 0 HA THR A 37 0.073 -8.637 -1.116 1.00 10.00 H new ATOM 0 HB THR A 37 2.168 -8.999 -2.302 1.00 50.00 H new ATOM 0 HG1 THR A 37 2.301 -11.287 -1.104 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.764 -8.061 -0.638 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.168 -7.279 -0.547 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.634 -8.493 0.668 1.00 50.00 H new ATOM 637 N THR A 38 -0.796 -10.288 -2.808 1.00 10.00 N ATOM 638 CA THR A 38 -1.408 -11.203 -3.789 1.00 10.00 C ATOM 639 C THR A 38 -1.133 -10.671 -5.231 1.00 10.00 C ATOM 640 O THR A 38 -0.735 -9.505 -5.384 1.00 50.00 O ATOM 641 CB THR A 38 -2.957 -11.362 -3.500 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.605 -10.086 -3.460 1.00 50.00 O ATOM 643 CG2 THR A 38 -3.236 -12.106 -2.177 1.00 50.00 C ATOM 0 H THR A 38 -1.079 -9.316 -2.934 1.00 10.00 H new ATOM 0 HA THR A 38 -0.963 -12.194 -3.702 1.00 10.00 H new ATOM 0 HB THR A 38 -3.359 -11.957 -4.320 1.00 50.00 H new ATOM 0 HG1 THR A 38 -2.954 -9.382 -3.662 1.00 50.00 H new ATOM 0 HG21 THR A 38 -4.312 -12.188 -2.026 1.00 50.00 H new ATOM 0 HG22 THR A 38 -2.798 -13.103 -2.221 1.00 50.00 H new ATOM 0 HG23 THR A 38 -2.795 -11.552 -1.348 1.00 50.00 H new ATOM 651 N PRO A 39 -1.288 -11.526 -6.304 1.00 10.00 N ATOM 652 CA PRO A 39 -1.149 -11.100 -7.722 1.00 10.00 C ATOM 653 C PRO A 39 -1.841 -9.745 -8.044 1.00 10.00 C ATOM 654 O PRO A 39 -3.057 -9.610 -7.858 1.00 50.00 O ATOM 655 CB PRO A 39 -1.824 -12.264 -8.483 1.00 50.00 C ATOM 656 CG PRO A 39 -1.482 -13.466 -7.661 1.00 50.00 C ATOM 657 CD PRO A 39 -1.552 -12.998 -6.218 1.00 50.00 C ATOM 0 HA PRO A 39 -0.109 -10.921 -7.993 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -2.902 -12.123 -8.557 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -1.443 -12.352 -9.500 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -2.183 -14.280 -7.845 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -0.488 -13.840 -7.905 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.528 -13.204 -5.778 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -0.810 -13.502 -5.598 1.00 50.00 H new ATOM 665 N THR A 40 -0.998 -8.745 -8.401 1.00 10.00 N ATOM 666 CA THR A 40 -1.370 -7.374 -8.865 1.00 10.00 C ATOM 667 C THR A 40 -2.130 -6.518 -7.806 1.00 10.00 C ATOM 668 O THR A 40 -2.534 -5.381 -8.093 1.00 50.00 O ATOM 669 CB THR A 40 -2.131 -7.382 -10.264 1.00 50.00 C ATOM 670 OG1 THR A 40 -1.926 -6.133 -10.940 1.00 50.00 O ATOM 671 CG2 THR A 40 -3.662 -7.614 -10.175 1.00 50.00 C ATOM 0 H THR A 40 0.013 -8.874 -8.374 1.00 10.00 H new ATOM 0 HA THR A 40 -0.413 -6.875 -9.014 1.00 10.00 H new ATOM 0 HB THR A 40 -1.705 -8.227 -10.805 1.00 50.00 H new ATOM 0 HG1 THR A 40 -2.719 -5.568 -10.831 1.00 50.00 H new ATOM 0 HG21 THR A 40 -4.091 -7.603 -11.177 1.00 50.00 H new ATOM 0 HG22 THR A 40 -3.857 -8.579 -9.708 1.00 50.00 H new ATOM 0 HG23 THR A 40 -4.116 -6.823 -9.577 1.00 50.00 H new ATOM 679 N ALA A 41 -2.269 -7.037 -6.568 1.00 10.00 N ATOM 680 CA ALA A 41 -3.092 -6.395 -5.522 1.00 10.00 C ATOM 681 C ALA A 41 -2.501 -6.686 -4.137 1.00 10.00 C ATOM 682 O ALA A 41 -2.099 -7.813 -3.854 1.00 50.00 O ATOM 683 CB ALA A 41 -4.542 -6.895 -5.624 1.00 50.00 C ATOM 0 H ALA A 41 -1.820 -7.902 -6.268 1.00 10.00 H new ATOM 0 HA ALA A 41 -3.091 -5.315 -5.669 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.146 -6.420 -4.851 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.945 -6.644 -6.605 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.564 -7.976 -5.488 1.00 50.00 H new ATOM 689 N LEU A 42 -2.419 -5.658 -3.285 1.00 10.00 N ATOM 690 CA LEU A 42 -1.803 -5.768 -1.952 1.00 10.00 C ATOM 691 C LEU A 42 -2.853 -5.505 -0.879 1.00 10.00 C ATOM 692 O LEU A 42 -3.484 -4.447 -0.868 1.00 50.00 O ATOM 693 CB LEU A 42 -0.630 -4.753 -1.811 1.00 50.00 C ATOM 694 CG LEU A 42 0.481 -4.842 -2.903 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.669 -3.923 -2.568 1.00 50.00 C ATOM 696 CD2 LEU A 42 0.953 -6.288 -3.129 1.00 50.00 C ATOM 0 H LEU A 42 -2.776 -4.726 -3.497 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.406 -6.776 -1.828 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -1.044 -3.745 -1.822 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.166 -4.896 -0.835 1.00 50.00 H new ATOM 0 HG LEU A 42 0.037 -4.496 -3.836 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.426 -4.008 -3.348 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.325 -2.891 -2.507 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.099 -4.219 -1.611 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.726 -6.302 -3.897 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.357 -6.688 -2.199 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.110 -6.900 -3.451 1.00 50.00 H new ATOM 708 N LYS A 43 -2.999 -6.456 0.038 1.00 10.00 N ATOM 709 CA LYS A 43 -3.920 -6.328 1.161 1.00 10.00 C ATOM 710 C LYS A 43 -3.215 -5.542 2.274 1.00 10.00 C ATOM 711 O LYS A 43 -2.289 -6.049 2.921 1.00 50.00 O ATOM 712 CB LYS A 43 -4.334 -7.738 1.658 1.00 50.00 C ATOM 713 CG LYS A 43 -5.169 -7.752 2.964 1.00 50.00 C ATOM 714 CD LYS A 43 -5.613 -9.179 3.355 1.00 50.00 C ATOM 715 CE LYS A 43 -6.486 -9.842 2.277 1.00 50.00 C ATOM 716 NZ LYS A 43 -7.699 -9.038 1.997 1.00 75.00 N ATOM 0 H LYS A 43 -2.483 -7.336 0.023 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.823 -5.797 0.859 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -4.907 -8.230 0.872 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.433 -8.331 1.814 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -4.581 -7.321 3.774 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.049 -7.121 2.838 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -4.731 -9.794 3.532 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -6.167 -9.139 4.293 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -5.908 -9.963 1.361 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -6.776 -10.840 2.604 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -8.363 -9.598 1.425 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -8.154 -8.772 2.894 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -7.433 -8.178 1.475 1.00 75.00 H new ATOM 730 N VAL A 44 -3.666 -4.295 2.453 1.00 10.00 N ATOM 731 CA VAL A 44 -3.135 -3.344 3.436 1.00 10.00 C ATOM 732 C VAL A 44 -4.170 -3.192 4.567 1.00 10.00 C ATOM 733 O VAL A 44 -5.375 -3.352 4.331 1.00 50.00 O ATOM 734 CB VAL A 44 -2.853 -1.942 2.750 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.219 -0.940 3.738 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.971 -2.108 1.489 1.00 50.00 C ATOM 0 H VAL A 44 -4.433 -3.909 1.902 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.193 -3.712 3.842 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.815 -1.532 2.441 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -2.041 0.008 3.231 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.895 -0.781 4.578 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.273 -1.339 4.104 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.793 -1.132 1.038 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -1.018 -2.558 1.768 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.480 -2.752 0.771 1.00 50.00 H new ATOM 746 N ASP A 45 -3.701 -2.911 5.792 1.00 10.00 N ATOM 747 CA ASP A 45 -4.580 -2.610 6.934 1.00 10.00 C ATOM 748 C ASP A 45 -5.268 -1.243 6.728 1.00 10.00 C ATOM 749 O ASP A 45 -4.646 -0.293 6.230 1.00 50.00 O ATOM 750 CB ASP A 45 -3.746 -2.619 8.231 1.00 50.00 C ATOM 751 CG ASP A 45 -4.555 -2.250 9.488 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.384 -3.069 9.937 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.354 -1.153 10.056 1.00 50.00 O ATOM 0 H ASP A 45 -2.707 -2.886 6.019 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.359 -3.369 7.010 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.312 -3.610 8.367 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.917 -1.919 8.125 1.00 50.00 H new ATOM 758 N GLY A 46 -6.550 -1.161 7.111 1.00 10.00 N ATOM 759 CA GLY A 46 -7.356 0.045 6.902 1.00 10.00 C ATOM 760 C GLY A 46 -8.074 0.056 5.561 1.00 10.00 C ATOM 761 O GLY A 46 -8.691 1.060 5.198 1.00 50.00 O ATOM 0 H GLY A 46 -7.051 -1.922 7.570 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.092 0.127 7.702 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -6.712 0.922 6.970 1.00 10.00 H new ATOM 765 N ILE A 47 -7.958 -1.057 4.801 1.00 10.00 N ATOM 766 CA ILE A 47 -8.509 -1.191 3.435 1.00 10.00 C ATOM 767 C ILE A 47 -9.584 -2.298 3.398 1.00 10.00 C ATOM 768 O ILE A 47 -9.505 -3.265 4.167 1.00 50.00 O ATOM 769 CB ILE A 47 -7.340 -1.510 2.416 1.00 50.00 C ATOM 770 CG1 ILE A 47 -6.247 -0.384 2.454 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.858 -1.743 0.971 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.745 1.022 2.137 1.00 50.00 C ATOM 0 H ILE A 47 -7.474 -1.895 5.123 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.979 -0.252 3.145 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.883 -2.446 2.736 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.793 -0.375 3.445 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.460 -0.641 1.745 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -7.016 -1.958 0.313 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.549 -2.586 0.964 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.373 -0.849 0.621 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.912 1.724 2.190 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -7.171 1.040 1.134 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.508 1.309 2.860 1.00 50.00 H new ATOM 784 N ALA A 48 -10.570 -2.143 2.481 1.00 10.00 N ATOM 785 CA ALA A 48 -11.704 -3.075 2.324 1.00 10.00 C ATOM 786 C ALA A 48 -11.237 -4.523 2.049 1.00 10.00 C ATOM 787 O ALA A 48 -11.647 -5.457 2.750 1.00 50.00 O ATOM 788 CB ALA A 48 -12.631 -2.576 1.196 1.00 50.00 C ATOM 0 H ALA A 48 -10.597 -1.361 1.827 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.254 -3.096 3.265 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.468 -3.265 1.081 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -13.009 -1.585 1.447 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -12.072 -2.525 0.262 1.00 50.00 H new ATOM 794 N ALA A 49 -10.352 -4.690 1.044 1.00 10.00 N ATOM 795 CA ALA A 49 -9.813 -6.013 0.676 1.00 10.00 C ATOM 796 C ALA A 49 -8.394 -5.896 0.091 1.00 10.00 C ATOM 797 O ALA A 49 -7.454 -6.509 0.605 1.00 50.00 O ATOM 798 CB ALA A 49 -10.766 -6.711 -0.310 1.00 50.00 C ATOM 0 H ALA A 49 -9.996 -3.923 0.473 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.739 -6.620 1.578 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.362 -7.687 -0.577 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.743 -6.838 0.156 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.869 -6.103 -1.209 1.00 50.00 H new ATOM 804 N TRP A 50 -8.247 -5.097 -0.985 1.00 10.00 N ATOM 805 CA TRP A 50 -6.952 -4.921 -1.691 1.00 10.00 C ATOM 806 C TRP A 50 -6.770 -3.475 -2.176 1.00 10.00 C ATOM 807 O TRP A 50 -7.740 -2.732 -2.342 1.00 50.00 O ATOM 808 CB TRP A 50 -6.828 -5.866 -2.919 1.00 50.00 C ATOM 809 CG TRP A 50 -6.839 -7.352 -2.622 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.805 -8.111 -2.148 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.930 -8.260 -2.840 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.196 -9.425 -2.042 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.492 -9.539 -2.460 1.00 50.00 C ATOM 814 CE3 TRP A 50 -9.235 -8.105 -3.317 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -8.318 -10.658 -2.546 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.055 -9.213 -3.394 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.593 -10.478 -3.011 1.00 50.00 C ATOM 0 H TRP A 50 -9.012 -4.558 -1.390 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.177 -5.168 -0.966 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.647 -5.647 -3.604 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.902 -5.628 -3.443 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.825 -7.734 -1.894 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -5.613 -10.191 -1.706 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.596 -7.133 -3.621 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -7.964 -11.636 -2.255 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -11.067 -9.102 -3.755 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -10.255 -11.328 -3.084 1.00 50.00 H new ATOM 828 N ILE A 51 -5.501 -3.107 -2.403 1.00 10.00 N ATOM 829 CA ILE A 51 -5.093 -1.904 -3.143 1.00 10.00 C ATOM 830 C ILE A 51 -4.218 -2.376 -4.307 1.00 10.00 C ATOM 831 O ILE A 51 -3.170 -2.984 -4.064 1.00 50.00 O ATOM 832 CB ILE A 51 -4.275 -0.889 -2.236 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.161 -0.289 -1.105 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.639 0.244 -3.078 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.319 0.570 -1.594 1.00 50.00 C ATOM 0 H ILE A 51 -4.708 -3.653 -2.067 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.979 -1.370 -3.487 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.471 -1.460 -1.772 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.560 -1.105 -0.503 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.532 0.312 -0.449 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -3.088 0.919 -2.423 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.958 -0.187 -3.812 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.423 0.799 -3.593 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.881 0.945 -0.738 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.931 1.410 -2.170 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.976 -0.029 -2.224 1.00 50.00 H new ATOM 847 N HIS A 52 -4.647 -2.110 -5.559 1.00 10.00 N ATOM 848 CA HIS A 52 -3.909 -2.522 -6.767 1.00 10.00 C ATOM 849 C HIS A 52 -2.482 -1.929 -6.693 1.00 10.00 C ATOM 850 O HIS A 52 -2.345 -0.718 -6.527 1.00 50.00 O ATOM 851 CB HIS A 52 -4.655 -2.032 -8.038 1.00 50.00 C ATOM 852 CG HIS A 52 -4.154 -2.628 -9.326 1.00 50.00 C ATOM 853 ND1 HIS A 52 -3.031 -2.180 -9.985 1.00 50.00 N ATOM 854 CD2 HIS A 52 -4.631 -3.658 -10.069 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.846 -2.904 -11.069 1.00 50.00 C ATOM 856 NE2 HIS A 52 -3.797 -3.805 -11.142 1.00 50.00 N ATOM 0 H HIS A 52 -5.511 -1.606 -5.758 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.844 -3.609 -6.821 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.715 -2.264 -7.933 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.570 -0.947 -8.098 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -5.507 -4.252 -9.853 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -2.044 -2.777 -11.781 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -3.898 -4.502 -11.880 1.00 50.00 H new ATOM 865 N ALA A 53 -1.458 -2.800 -6.852 1.00 10.00 N ATOM 866 CA ALA A 53 -0.053 -2.574 -6.393 1.00 10.00 C ATOM 867 C ALA A 53 0.621 -1.270 -6.895 1.00 10.00 C ATOM 868 O ALA A 53 1.542 -0.766 -6.241 1.00 50.00 O ATOM 869 CB ALA A 53 0.810 -3.811 -6.741 1.00 50.00 C ATOM 0 H ALA A 53 -1.581 -3.702 -7.312 1.00 10.00 H new ATOM 0 HA ALA A 53 -0.119 -2.436 -5.314 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.834 -3.646 -6.406 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.403 -4.691 -6.243 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.802 -3.969 -7.820 1.00 50.00 H new ATOM 875 N ALA A 54 0.149 -0.716 -8.025 1.00 10.00 N ATOM 876 CA ALA A 54 0.679 0.560 -8.576 1.00 10.00 C ATOM 877 C ALA A 54 0.286 1.785 -7.703 1.00 10.00 C ATOM 878 O ALA A 54 0.801 2.891 -7.902 1.00 50.00 O ATOM 879 CB ALA A 54 0.196 0.740 -10.021 1.00 50.00 C ATOM 0 H ALA A 54 -0.600 -1.127 -8.582 1.00 10.00 H new ATOM 0 HA ALA A 54 1.768 0.504 -8.564 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.586 1.676 -10.421 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.552 -0.091 -10.630 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.894 0.764 -10.040 1.00 50.00 H new ATOM 885 N HIS A 55 -0.624 1.557 -6.744 1.00 10.00 N ATOM 886 CA HIS A 55 -1.062 2.551 -5.748 1.00 10.00 C ATOM 887 C HIS A 55 -0.393 2.302 -4.382 1.00 10.00 C ATOM 888 O HIS A 55 -0.862 2.800 -3.361 1.00 50.00 O ATOM 889 CB HIS A 55 -2.609 2.500 -5.587 1.00 50.00 C ATOM 890 CG HIS A 55 -3.391 2.963 -6.781 1.00 50.00 C ATOM 891 ND1 HIS A 55 -3.388 4.270 -7.209 1.00 50.00 N ATOM 892 CD2 HIS A 55 -4.230 2.303 -7.612 1.00 50.00 C ATOM 893 CE1 HIS A 55 -4.192 4.393 -8.244 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.717 3.217 -8.511 1.00 50.00 N ATOM 0 H HIS A 55 -1.088 0.655 -6.636 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.764 3.537 -6.104 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.901 1.475 -5.357 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.889 3.112 -4.730 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -2.847 5.026 -6.790 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.472 1.251 -7.574 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -4.388 5.307 -8.784 1.00 50.00 H new ATOM 903 N VAL A 56 0.700 1.527 -4.364 1.00 10.00 N ATOM 904 CA VAL A 56 1.504 1.280 -3.148 1.00 10.00 C ATOM 905 C VAL A 56 2.989 1.482 -3.491 1.00 10.00 C ATOM 906 O VAL A 56 3.409 1.211 -4.628 1.00 50.00 O ATOM 907 CB VAL A 56 1.281 -0.182 -2.559 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.144 -0.436 -1.301 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.206 -0.458 -2.245 1.00 50.00 C ATOM 0 H VAL A 56 1.057 1.050 -5.192 1.00 10.00 H new ATOM 0 HA VAL A 56 1.184 1.984 -2.380 1.00 10.00 H new ATOM 0 HB VAL A 56 1.600 -0.875 -3.338 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.961 -1.445 -0.932 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.198 -0.328 -1.555 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.882 0.286 -0.528 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.312 -1.467 -1.845 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.563 0.263 -1.510 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.794 -0.366 -3.158 1.00 50.00 H new ATOM 919 N LYS A 57 3.782 1.975 -2.516 1.00 10.00 N ATOM 920 CA LYS A 57 5.240 2.061 -2.641 1.00 10.00 C ATOM 921 C LYS A 57 5.865 1.834 -1.258 1.00 10.00 C ATOM 922 O LYS A 57 5.414 2.435 -0.280 1.00 50.00 O ATOM 923 CB LYS A 57 5.682 3.437 -3.208 1.00 50.00 C ATOM 924 CG LYS A 57 7.138 3.449 -3.728 1.00 50.00 C ATOM 925 CD LYS A 57 7.656 4.862 -4.066 1.00 50.00 C ATOM 926 CE LYS A 57 7.881 5.717 -2.810 1.00 50.00 C ATOM 927 NZ LYS A 57 8.874 5.087 -1.889 1.00 75.00 N ATOM 0 H LYS A 57 3.424 2.322 -1.626 1.00 10.00 H new ATOM 0 HA LYS A 57 5.580 1.297 -3.340 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.012 3.719 -4.020 1.00 50.00 H new ATOM 0 HB3 LYS A 57 5.576 4.193 -2.430 1.00 50.00 H new ATOM 0 HG2 LYS A 57 7.788 3.002 -2.976 1.00 50.00 H new ATOM 0 HG3 LYS A 57 7.203 2.824 -4.618 1.00 50.00 H new ATOM 0 HD2 LYS A 57 8.591 4.781 -4.620 1.00 50.00 H new ATOM 0 HD3 LYS A 57 6.941 5.362 -4.720 1.00 50.00 H new ATOM 0 HE2 LYS A 57 8.231 6.708 -3.101 1.00 50.00 H new ATOM 0 HE3 LYS A 57 6.934 5.854 -2.287 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 9.219 5.797 -1.212 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 8.421 4.306 -1.372 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 9.674 4.718 -2.441 1.00 75.00 H new ATOM 941 N ALA A 58 6.908 0.980 -1.197 1.00 10.00 N ATOM 942 CA ALA A 58 7.599 0.610 0.057 1.00 10.00 C ATOM 943 C ALA A 58 8.219 1.843 0.750 1.00 10.00 C ATOM 944 O ALA A 58 8.726 2.752 0.079 1.00 50.00 O ATOM 945 CB ALA A 58 8.672 -0.452 -0.240 1.00 50.00 C ATOM 0 H ALA A 58 7.297 0.524 -2.022 1.00 10.00 H new ATOM 0 HA ALA A 58 6.864 0.193 0.746 1.00 10.00 H new ATOM 0 HB1 ALA A 58 9.181 -0.724 0.685 1.00 50.00 H new ATOM 0 HB2 ALA A 58 8.200 -1.336 -0.668 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.397 -0.049 -0.948 1.00 50.00 H new ATOM 951 N ALA A 59 8.161 1.861 2.094 1.00 10.00 N ATOM 952 CA ALA A 59 8.629 2.987 2.927 1.00 10.00 C ATOM 953 C ALA A 59 9.560 2.490 4.043 1.00 10.00 C ATOM 954 O ALA A 59 9.425 1.357 4.519 1.00 50.00 O ATOM 955 CB ALA A 59 7.425 3.720 3.537 1.00 50.00 C ATOM 0 H ALA A 59 7.784 1.086 2.640 1.00 10.00 H new ATOM 0 HA ALA A 59 9.189 3.676 2.294 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.777 4.550 4.150 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.790 4.103 2.739 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.853 3.028 4.156 1.00 50.00 H new