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 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+ 177:sc= 0 (180deg=-0.0292) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -130:sc= -0.832 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -139:sc= 0.00397 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 170:sc= -0.108 (180deg=-0.322) USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 55 HIS : no HE2:sc= -0.021 X(o=-0.021,f=-0.06) USER MOD Single : A 57 LYS NZ :NH3+ -159:sc= -0.785 (180deg=-1.81!) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.756 -10.265 4.936 1.00 10.00 N ATOM 141 CA MET A 9 4.904 -10.617 6.084 1.00 10.00 C ATOM 142 C MET A 9 3.962 -9.443 6.399 1.00 10.00 C ATOM 143 O MET A 9 4.035 -8.385 5.752 1.00 50.00 O ATOM 144 CB MET A 9 5.770 -10.967 7.328 1.00 50.00 C ATOM 145 CG MET A 9 6.611 -9.799 7.878 1.00 50.00 C ATOM 146 SD MET A 9 7.375 -10.177 9.468 1.00 50.00 S ATOM 147 CE MET A 9 8.286 -8.669 9.779 1.00 75.00 C ATOM 0 HA MET A 9 4.313 -11.497 5.830 1.00 10.00 H new ATOM 0 HB2 MET A 9 5.114 -11.329 8.120 1.00 50.00 H new ATOM 0 HB3 MET A 9 6.439 -11.788 7.069 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.389 -9.546 7.157 1.00 50.00 H new ATOM 0 HG3 MET A 9 5.977 -8.919 7.985 1.00 50.00 H new ATOM 0 HE1 MET A 9 8.812 -8.751 10.730 1.00 75.00 H new ATOM 0 HE2 MET A 9 9.007 -8.508 8.978 1.00 75.00 H new ATOM 0 HE3 MET A 9 7.594 -7.828 9.819 1.00 75.00 H new ATOM 157 N VAL A 10 3.074 -9.643 7.385 1.00 10.00 N ATOM 158 CA VAL A 10 2.162 -8.590 7.852 1.00 10.00 C ATOM 159 C VAL A 10 2.980 -7.540 8.642 1.00 10.00 C ATOM 160 O VAL A 10 3.966 -7.889 9.320 1.00 50.00 O ATOM 161 CB VAL A 10 0.952 -9.169 8.709 1.00 50.00 C ATOM 162 CG1 VAL A 10 0.555 -10.584 8.228 1.00 50.00 C ATOM 163 CG2 VAL A 10 1.193 -9.156 10.238 1.00 50.00 C ATOM 0 H VAL A 10 2.969 -10.531 7.876 1.00 10.00 H new ATOM 0 HA VAL A 10 1.701 -8.114 6.986 1.00 10.00 H new ATOM 0 HB VAL A 10 0.121 -8.485 8.535 1.00 50.00 H new ATOM 0 HG11 VAL A 10 -0.274 -10.954 8.831 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.251 -10.541 7.182 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.407 -11.256 8.331 1.00 50.00 H new ATOM 0 HG21 VAL A 10 0.321 -9.567 10.747 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.069 -9.761 10.473 1.00 50.00 H new ATOM 0 HG23 VAL A 10 1.359 -8.132 10.571 1.00 50.00 H new ATOM 173 N GLY A 11 2.599 -6.265 8.526 1.00 10.00 N ATOM 174 CA GLY A 11 3.332 -5.181 9.182 1.00 10.00 C ATOM 175 C GLY A 11 4.279 -4.442 8.233 1.00 10.00 C ATOM 176 O GLY A 11 5.054 -3.583 8.683 1.00 50.00 O ATOM 0 H GLY A 11 1.790 -5.960 7.986 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.620 -4.471 9.603 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.905 -5.589 10.014 1.00 10.00 H new ATOM 180 N ASP A 12 4.200 -4.758 6.926 1.00 10.00 N ATOM 181 CA ASP A 12 5.108 -4.200 5.895 1.00 10.00 C ATOM 182 C ASP A 12 4.837 -2.686 5.714 1.00 10.00 C ATOM 183 O ASP A 12 3.812 -2.308 5.166 1.00 50.00 O ATOM 184 CB ASP A 12 4.899 -4.977 4.555 1.00 50.00 C ATOM 185 CG ASP A 12 5.778 -4.543 3.347 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.638 -3.634 3.472 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.602 -5.127 2.250 1.00 50.00 O ATOM 0 H ASP A 12 3.507 -5.406 6.552 1.00 10.00 H new ATOM 0 HA ASP A 12 6.145 -4.317 6.209 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.080 -6.035 4.744 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.853 -4.880 4.266 1.00 50.00 H new ATOM 192 N THR A 13 5.790 -1.837 6.138 1.00 10.00 N ATOM 193 CA THR A 13 5.626 -0.375 6.108 1.00 10.00 C ATOM 194 C THR A 13 5.675 0.134 4.649 1.00 10.00 C ATOM 195 O THR A 13 6.666 -0.054 3.937 1.00 50.00 O ATOM 196 CB THR A 13 6.727 0.329 6.968 1.00 50.00 C ATOM 197 OG1 THR A 13 6.668 -0.165 8.324 1.00 50.00 O ATOM 198 CG2 THR A 13 6.585 1.872 6.966 1.00 50.00 C ATOM 0 H THR A 13 6.689 -2.144 6.509 1.00 10.00 H new ATOM 0 HA THR A 13 4.654 -0.129 6.537 1.00 10.00 H new ATOM 0 HB THR A 13 7.693 0.094 6.520 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.359 0.275 8.863 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.373 2.311 7.578 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.669 2.244 5.945 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.613 2.148 7.374 1.00 50.00 H new ATOM 206 N VAL A 14 4.556 0.719 4.209 1.00 10.00 N ATOM 207 CA VAL A 14 4.376 1.259 2.850 1.00 10.00 C ATOM 208 C VAL A 14 3.606 2.597 2.915 1.00 10.00 C ATOM 209 O VAL A 14 3.313 3.105 4.001 1.00 50.00 O ATOM 210 CB VAL A 14 3.595 0.253 1.916 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.388 -1.056 1.685 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.170 -0.027 2.465 1.00 50.00 C ATOM 0 H VAL A 14 3.731 0.835 4.797 1.00 10.00 H new ATOM 0 HA VAL A 14 5.368 1.416 2.425 1.00 10.00 H new ATOM 0 HB VAL A 14 3.486 0.729 0.942 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.815 -1.719 1.037 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.343 -0.824 1.213 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.566 -1.547 2.642 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.655 -0.723 1.802 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.243 -0.462 3.462 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.610 0.907 2.517 1.00 50.00 H new ATOM 222 N TRP A 15 3.296 3.151 1.734 1.00 10.00 N ATOM 223 CA TRP A 15 2.457 4.352 1.563 1.00 10.00 C ATOM 224 C TRP A 15 1.361 4.016 0.536 1.00 10.00 C ATOM 225 O TRP A 15 1.594 3.187 -0.353 1.00 50.00 O ATOM 226 CB TRP A 15 3.321 5.540 1.050 1.00 50.00 C ATOM 227 CG TRP A 15 4.436 5.980 1.987 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.439 5.952 3.356 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.717 6.514 1.610 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.631 6.426 3.841 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.431 6.778 2.792 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.326 6.790 0.385 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.716 7.313 2.786 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.601 7.315 0.376 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.287 7.569 1.569 1.00 50.00 C ATOM 0 H TRP A 15 3.628 2.769 0.848 1.00 10.00 H new ATOM 0 HA TRP A 15 2.012 4.643 2.515 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.761 5.262 0.092 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.666 6.392 0.865 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.619 5.606 3.967 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.880 6.503 4.827 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.807 6.595 -0.542 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 8.242 7.518 3.707 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.078 7.534 -0.568 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.287 7.975 1.528 1.00 50.00 H new ATOM 246 N VAL A 16 0.187 4.668 0.635 1.00 10.00 N ATOM 247 CA VAL A 16 -0.920 4.450 -0.329 1.00 10.00 C ATOM 248 C VAL A 16 -1.062 5.710 -1.196 1.00 10.00 C ATOM 249 O VAL A 16 -1.541 6.759 -0.742 1.00 50.00 O ATOM 250 CB VAL A 16 -2.299 4.062 0.363 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.466 4.004 -0.657 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.170 2.708 1.105 1.00 50.00 C ATOM 0 H VAL A 16 -0.023 5.347 1.366 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.666 3.589 -0.948 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.531 4.846 1.084 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.388 3.736 -0.141 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.585 4.979 -1.129 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -3.246 3.256 -1.419 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.122 2.457 1.573 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.899 1.928 0.394 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.398 2.785 1.871 1.00 50.00 H new ATOM 262 N ARG A 17 -0.576 5.589 -2.439 1.00 10.00 N ATOM 263 CA ARG A 17 -0.574 6.655 -3.438 1.00 10.00 C ATOM 264 C ARG A 17 -1.887 6.633 -4.246 1.00 10.00 C ATOM 265 O ARG A 17 -2.017 5.902 -5.237 1.00 50.00 O ATOM 266 CB ARG A 17 0.675 6.479 -4.344 1.00 50.00 C ATOM 267 CG ARG A 17 0.899 7.618 -5.355 1.00 50.00 C ATOM 268 CD ARG A 17 2.130 7.391 -6.236 1.00 50.00 C ATOM 269 NE ARG A 17 2.080 6.102 -6.956 1.00 50.00 N ATOM 270 CZ ARG A 17 3.125 5.265 -7.103 1.00 50.00 C ATOM 271 NH1 ARG A 17 4.315 5.570 -6.592 1.00 75.00 N ATOM 272 NH2 ARG A 17 2.977 4.131 -7.767 1.00 75.00 N ATOM 0 H ARG A 17 -0.163 4.722 -2.782 1.00 10.00 H new ATOM 0 HA ARG A 17 -0.519 7.631 -2.956 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.558 6.394 -3.711 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.583 5.540 -4.889 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.017 7.715 -5.988 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.011 8.559 -4.817 1.00 50.00 H new ATOM 0 HD2 ARG A 17 2.211 8.204 -6.958 1.00 50.00 H new ATOM 0 HD3 ARG A 17 3.027 7.423 -5.617 1.00 50.00 H new ATOM 0 HE ARG A 17 1.190 5.826 -7.372 1.00 50.00 H new ATOM 0 HH11 ARG A 17 4.443 6.445 -6.083 1.00 75.00 H new ATOM 0 HH12 ARG A 17 5.100 4.929 -6.709 1.00 75.00 H new ATOM 0 HH21 ARG A 17 2.071 3.890 -8.168 1.00 75.00 H new ATOM 0 HH22 ARG A 17 3.769 3.498 -7.878 1.00 75.00 H new ATOM 286 N ARG A 18 -2.868 7.435 -3.795 1.00 10.00 N ATOM 287 CA ARG A 18 -4.231 7.426 -4.354 1.00 10.00 C ATOM 288 C ARG A 18 -4.370 8.506 -5.448 1.00 10.00 C ATOM 289 O ARG A 18 -4.030 9.681 -5.231 1.00 50.00 O ATOM 290 CB ARG A 18 -5.280 7.646 -3.226 1.00 50.00 C ATOM 291 CG ARG A 18 -6.743 7.402 -3.668 1.00 50.00 C ATOM 292 CD ARG A 18 -7.766 7.658 -2.547 1.00 50.00 C ATOM 293 NE ARG A 18 -7.491 6.879 -1.320 1.00 75.00 N ATOM 294 CZ ARG A 18 -8.414 6.516 -0.407 1.00 75.00 C ATOM 295 NH1 ARG A 18 -9.702 6.844 -0.551 1.00 75.00 N ATOM 296 NH2 ARG A 18 -8.029 5.847 0.674 1.00 75.00 N ATOM 0 H ARG A 18 -2.739 8.104 -3.036 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.416 6.453 -4.809 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -5.048 6.982 -2.394 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -5.189 8.667 -2.854 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.972 8.049 -4.515 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.844 6.374 -4.015 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -7.769 8.720 -2.302 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -8.764 7.411 -2.911 1.00 50.00 H new ATOM 0 HE ARG A 18 -6.526 6.594 -1.151 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -10.004 7.380 -1.365 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -10.383 6.558 0.153 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -7.045 5.614 0.806 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -8.718 5.567 1.372 1.00 75.00 H new ATOM 443 N ARG A 27 -1.468 11.175 -5.500 1.00 10.00 N ATOM 444 CA ARG A 27 -0.890 11.759 -4.270 1.00 10.00 C ATOM 445 C ARG A 27 -0.868 10.688 -3.167 1.00 10.00 C ATOM 446 O ARG A 27 -1.895 10.039 -2.913 1.00 50.00 O ATOM 447 CB ARG A 27 -1.735 12.988 -3.825 1.00 50.00 C ATOM 448 CG ARG A 27 -1.147 13.785 -2.631 1.00 50.00 C ATOM 449 CD ARG A 27 -2.066 14.926 -2.149 1.00 50.00 C ATOM 450 NE ARG A 27 -2.384 15.899 -3.213 1.00 50.00 N ATOM 451 CZ ARG A 27 -3.297 16.890 -3.113 1.00 75.00 C ATOM 452 NH1 ARG A 27 -4.014 17.065 -1.996 1.00 75.00 N ATOM 453 NH2 ARG A 27 -3.476 17.716 -4.134 1.00 75.00 N ATOM 0 HA ARG A 27 0.130 12.094 -4.460 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -1.845 13.662 -4.674 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.735 12.646 -3.558 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.962 13.101 -1.802 1.00 50.00 H new ATOM 0 HG3 ARG A 27 -0.183 14.202 -2.921 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -2.993 14.501 -1.764 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -1.586 15.446 -1.320 1.00 50.00 H new ATOM 0 HE ARG A 27 -1.874 15.817 -4.093 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -3.876 16.444 -1.199 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -4.698 17.820 -1.942 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -2.927 17.600 -4.986 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -4.163 18.467 -4.068 1.00 75.00 H new ATOM 467 N TRP A 28 0.298 10.496 -2.518 1.00 10.00 N ATOM 468 CA TRP A 28 0.458 9.464 -1.474 1.00 10.00 C ATOM 469 C TRP A 28 0.219 10.021 -0.072 1.00 10.00 C ATOM 470 O TRP A 28 0.493 11.194 0.216 1.00 50.00 O ATOM 471 CB TRP A 28 1.846 8.753 -1.553 1.00 50.00 C ATOM 472 CG TRP A 28 3.063 9.629 -1.370 1.00 50.00 C ATOM 473 CD1 TRP A 28 3.726 10.327 -2.339 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.792 9.857 -0.152 1.00 50.00 C ATOM 475 NE1 TRP A 28 4.802 10.975 -1.800 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.868 10.703 -0.462 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.634 9.429 1.167 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.782 11.129 0.494 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.541 9.850 2.117 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.605 10.694 1.780 1.00 50.00 C ATOM 0 H TRP A 28 1.141 11.041 -2.698 1.00 10.00 H new ATOM 0 HA TRP A 28 -0.310 8.716 -1.671 1.00 10.00 H new ATOM 0 HB2 TRP A 28 1.872 7.970 -0.795 1.00 50.00 H new ATOM 0 HB3 TRP A 28 1.923 8.261 -2.522 1.00 50.00 H new ATOM 0 HD1 TRP A 28 3.441 10.362 -3.380 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.453 11.568 -2.315 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.815 8.779 1.439 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.603 11.780 0.232 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 4.428 9.522 3.140 1.00 50.00 H new ATOM 0 HH2 TRP A 28 6.298 11.007 2.547 1.00 50.00 H new ATOM 491 N LYS A 29 -0.332 9.146 0.768 1.00 10.00 N ATOM 492 CA LYS A 29 -0.395 9.326 2.221 1.00 10.00 C ATOM 493 C LYS A 29 0.487 8.261 2.878 1.00 10.00 C ATOM 494 O LYS A 29 0.746 7.198 2.284 1.00 50.00 O ATOM 495 CB LYS A 29 -1.852 9.196 2.747 1.00 50.00 C ATOM 496 CG LYS A 29 -2.801 10.338 2.348 1.00 50.00 C ATOM 497 CD LYS A 29 -4.222 10.136 2.917 1.00 50.00 C ATOM 498 CE LYS A 29 -5.137 11.346 2.677 1.00 50.00 C ATOM 499 NZ LYS A 29 -5.224 11.725 1.241 1.00 75.00 N ATOM 0 H LYS A 29 -0.756 8.274 0.453 1.00 10.00 H new ATOM 0 HA LYS A 29 -0.042 10.327 2.469 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.269 8.256 2.384 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -1.823 9.133 3.835 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.399 11.285 2.706 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.852 10.404 1.261 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -4.669 9.252 2.461 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.156 9.943 3.988 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -6.136 11.120 3.050 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -4.767 12.196 3.251 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.893 12.514 1.130 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -4.285 12.017 0.901 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -5.555 10.910 0.686 1.00 75.00 H new ATOM 513 N GLY A 30 0.913 8.557 4.109 1.00 10.00 N ATOM 514 CA GLY A 30 1.669 7.625 4.928 1.00 10.00 C ATOM 515 C GLY A 30 1.515 7.956 6.421 1.00 10.00 C ATOM 516 O GLY A 30 0.915 8.973 6.761 1.00 50.00 O ATOM 0 H GLY A 30 0.739 9.455 4.561 1.00 10.00 H new ATOM 0 HA2 GLY A 30 1.325 6.608 4.740 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.722 7.662 4.650 1.00 10.00 H new ATOM 520 N PRO A 31 1.999 7.083 7.354 1.00 10.00 N ATOM 521 CA PRO A 31 2.499 5.730 7.034 1.00 10.00 C ATOM 522 C PRO A 31 1.341 4.703 6.913 1.00 10.00 C ATOM 523 O PRO A 31 0.218 4.943 7.379 1.00 50.00 O ATOM 524 CB PRO A 31 3.413 5.419 8.241 1.00 50.00 C ATOM 525 CG PRO A 31 2.760 6.125 9.391 1.00 50.00 C ATOM 526 CD PRO A 31 2.130 7.382 8.813 1.00 50.00 C ATOM 0 HA PRO A 31 3.013 5.675 6.075 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.483 4.346 8.421 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.428 5.782 8.076 1.00 50.00 H new ATOM 0 HG2 PRO A 31 2.007 5.492 9.860 1.00 50.00 H new ATOM 0 HG3 PRO A 31 3.491 6.374 10.161 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.161 7.588 9.267 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.755 8.258 8.986 1.00 50.00 H new ATOM 534 N TYR A 32 1.635 3.579 6.261 1.00 10.00 N ATOM 535 CA TYR A 32 0.704 2.448 6.085 1.00 10.00 C ATOM 536 C TYR A 32 1.431 1.126 6.317 1.00 10.00 C ATOM 537 O TYR A 32 2.648 1.109 6.546 1.00 50.00 O ATOM 538 CB TYR A 32 0.041 2.486 4.684 1.00 50.00 C ATOM 539 CG TYR A 32 -1.045 3.556 4.535 1.00 50.00 C ATOM 540 CD1 TYR A 32 -2.345 3.316 4.997 1.00 50.00 C ATOM 541 CD2 TYR A 32 -0.790 4.784 3.941 1.00 50.00 C ATOM 542 CE1 TYR A 32 -3.340 4.265 4.868 1.00 50.00 C ATOM 543 CE2 TYR A 32 -1.785 5.733 3.813 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.056 5.471 4.278 1.00 50.00 C ATOM 545 OH TYR A 32 -4.047 6.423 4.148 1.00 50.00 O ATOM 0 H TYR A 32 2.545 3.419 5.828 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.091 2.536 6.825 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.812 2.659 3.933 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.395 1.509 4.473 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -2.574 2.369 5.464 1.00 50.00 H new ATOM 0 HD2 TYR A 32 0.202 5.001 3.573 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -4.337 4.059 5.230 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -1.567 6.683 3.347 1.00 50.00 H new ATOM 0 HH TYR A 32 -3.680 7.219 3.710 1.00 50.00 H new ATOM 555 N THR A 33 0.664 0.021 6.256 1.00 10.00 N ATOM 556 CA THR A 33 1.168 -1.304 6.598 1.00 10.00 C ATOM 557 C THR A 33 0.404 -2.414 5.832 1.00 10.00 C ATOM 558 O THR A 33 -0.798 -2.623 6.041 1.00 50.00 O ATOM 559 CB THR A 33 1.113 -1.508 8.164 1.00 50.00 C ATOM 560 OG1 THR A 33 1.528 -2.818 8.510 1.00 50.00 O ATOM 561 CG2 THR A 33 -0.276 -1.244 8.777 1.00 50.00 C ATOM 0 H THR A 33 -0.315 0.031 5.969 1.00 10.00 H new ATOM 0 HA THR A 33 2.209 -1.380 6.285 1.00 10.00 H new ATOM 0 HB THR A 33 1.795 -0.766 8.579 1.00 50.00 H new ATOM 0 HG1 THR A 33 0.869 -3.222 9.112 1.00 50.00 H new ATOM 0 HG21 THR A 33 -0.235 -1.404 9.854 1.00 50.00 H new ATOM 0 HG22 THR A 33 -0.574 -0.215 8.574 1.00 50.00 H new ATOM 0 HG23 THR A 33 -1.004 -1.926 8.336 1.00 50.00 H new ATOM 569 N VAL A 34 1.122 -3.083 4.899 1.00 10.00 N ATOM 570 CA VAL A 34 0.629 -4.267 4.178 1.00 10.00 C ATOM 571 C VAL A 34 0.491 -5.441 5.161 1.00 10.00 C ATOM 572 O VAL A 34 1.450 -5.786 5.886 1.00 50.00 O ATOM 573 CB VAL A 34 1.575 -4.684 2.977 1.00 50.00 C ATOM 574 CG1 VAL A 34 1.094 -5.965 2.269 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.740 -3.543 1.957 1.00 50.00 C ATOM 0 H VAL A 34 2.066 -2.809 4.628 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.340 -4.011 3.750 1.00 10.00 H new ATOM 0 HB VAL A 34 2.549 -4.894 3.419 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.776 -6.208 1.454 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.073 -6.789 2.982 1.00 50.00 H new ATOM 0 HG13 VAL A 34 0.093 -5.806 1.869 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.396 -3.869 1.149 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.765 -3.277 1.548 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.176 -2.674 2.450 1.00 50.00 H new ATOM 585 N LEU A 35 -0.726 -6.001 5.213 1.00 10.00 N ATOM 586 CA LEU A 35 -1.057 -7.169 6.041 1.00 10.00 C ATOM 587 C LEU A 35 -1.212 -8.434 5.166 1.00 10.00 C ATOM 588 O LEU A 35 -1.146 -9.552 5.676 1.00 50.00 O ATOM 589 CB LEU A 35 -2.337 -6.883 6.878 1.00 50.00 C ATOM 590 CG LEU A 35 -2.281 -5.597 7.777 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.544 -5.454 8.655 1.00 50.00 C ATOM 592 CD2 LEU A 35 -0.997 -5.555 8.632 1.00 50.00 C ATOM 0 H LEU A 35 -1.518 -5.651 4.674 1.00 10.00 H new ATOM 0 HA LEU A 35 -0.238 -7.357 6.735 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -3.183 -6.793 6.197 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.533 -7.744 7.517 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.255 -4.740 7.103 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.465 -4.552 9.262 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.425 -5.386 8.017 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.634 -6.323 9.307 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -0.994 -4.651 9.240 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -0.964 -6.430 9.282 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.125 -5.555 7.979 1.00 50.00 H new ATOM 604 N LEU A 36 -1.412 -8.245 3.839 1.00 10.00 N ATOM 605 CA LEU A 36 -1.421 -9.361 2.857 1.00 10.00 C ATOM 606 C LEU A 36 -0.830 -8.892 1.523 1.00 10.00 C ATOM 607 O LEU A 36 -1.146 -7.803 1.036 1.00 50.00 O ATOM 608 CB LEU A 36 -2.862 -9.875 2.619 1.00 50.00 C ATOM 609 CG LEU A 36 -3.067 -10.965 1.503 1.00 50.00 C ATOM 610 CD1 LEU A 36 -2.485 -12.332 1.909 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.549 -11.081 1.107 1.00 50.00 C ATOM 0 H LEU A 36 -1.570 -7.328 3.422 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.818 -10.172 3.264 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -3.234 -10.282 3.559 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.489 -9.018 2.372 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.510 -10.634 0.627 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -2.651 -13.051 1.107 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -1.415 -12.232 2.091 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -2.977 -12.682 2.817 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.661 -11.842 0.334 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -5.138 -11.362 1.980 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.900 -10.122 0.726 1.00 50.00 H new ATOM 623 N THR A 37 -0.019 -9.763 0.924 1.00 10.00 N ATOM 624 CA THR A 37 0.568 -9.563 -0.398 1.00 10.00 C ATOM 625 C THR A 37 -0.130 -10.499 -1.389 1.00 10.00 C ATOM 626 O THR A 37 -0.414 -11.654 -1.065 1.00 50.00 O ATOM 627 CB THR A 37 2.115 -9.822 -0.380 1.00 50.00 C ATOM 628 OG1 THR A 37 2.421 -11.178 -0.004 1.00 50.00 O ATOM 629 CG2 THR A 37 2.822 -8.866 0.591 1.00 50.00 C ATOM 0 H THR A 37 0.254 -10.646 1.355 1.00 10.00 H new ATOM 0 HA THR A 37 0.422 -8.527 -0.704 1.00 10.00 H new ATOM 0 HB THR A 37 2.475 -9.645 -1.394 1.00 50.00 H new ATOM 0 HG1 THR A 37 3.393 -11.306 -0.004 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.893 -9.067 0.584 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.644 -7.836 0.282 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.431 -9.015 1.598 1.00 50.00 H new ATOM 637 N THR A 38 -0.444 -9.982 -2.571 1.00 10.00 N ATOM 638 CA THR A 38 -1.193 -10.707 -3.611 1.00 10.00 C ATOM 639 C THR A 38 -0.578 -10.344 -4.991 1.00 10.00 C ATOM 640 O THR A 38 0.007 -9.263 -5.129 1.00 50.00 O ATOM 641 CB THR A 38 -2.721 -10.302 -3.504 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.240 -10.726 -2.227 1.00 50.00 O ATOM 643 CG2 THR A 38 -3.611 -10.875 -4.622 1.00 50.00 C ATOM 0 H THR A 38 -0.185 -9.034 -2.846 1.00 10.00 H new ATOM 0 HA THR A 38 -1.127 -11.788 -3.485 1.00 10.00 H new ATOM 0 HB THR A 38 -2.752 -9.218 -3.612 1.00 50.00 H new ATOM 0 HG1 THR A 38 -4.141 -11.093 -2.346 1.00 50.00 H new ATOM 0 HG21 THR A 38 -4.640 -10.548 -4.471 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.255 -10.519 -5.589 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.569 -11.964 -4.598 1.00 50.00 H new ATOM 651 N PRO A 39 -0.597 -11.269 -6.007 1.00 10.00 N ATOM 652 CA PRO A 39 -0.216 -10.921 -7.398 1.00 10.00 C ATOM 653 C PRO A 39 -0.879 -9.600 -7.898 1.00 10.00 C ATOM 654 O PRO A 39 -2.103 -9.536 -8.085 1.00 50.00 O ATOM 655 CB PRO A 39 -0.664 -12.168 -8.231 1.00 50.00 C ATOM 656 CG PRO A 39 -1.411 -13.062 -7.272 1.00 50.00 C ATOM 657 CD PRO A 39 -0.884 -12.725 -5.894 1.00 50.00 C ATOM 0 HA PRO A 39 0.851 -10.717 -7.492 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -1.301 -11.872 -9.065 1.00 50.00 H new ATOM 0 HB3 PRO A 39 0.197 -12.684 -8.655 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -2.485 -12.888 -7.332 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -1.244 -14.113 -7.508 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -1.618 -12.935 -5.116 1.00 50.00 H new ATOM 0 HD3 PRO A 39 0.011 -13.297 -5.650 1.00 50.00 H new ATOM 665 N THR A 40 -0.027 -8.546 -8.021 1.00 10.00 N ATOM 666 CA THR A 40 -0.372 -7.217 -8.600 1.00 10.00 C ATOM 667 C THR A 40 -1.330 -6.401 -7.674 1.00 10.00 C ATOM 668 O THR A 40 -1.918 -5.387 -8.083 1.00 50.00 O ATOM 669 CB THR A 40 -0.912 -7.384 -10.077 1.00 50.00 C ATOM 670 OG1 THR A 40 -0.049 -8.296 -10.783 1.00 50.00 O ATOM 671 CG2 THR A 40 -0.945 -6.062 -10.873 1.00 50.00 C ATOM 0 H THR A 40 0.944 -8.598 -7.712 1.00 10.00 H new ATOM 0 HA THR A 40 0.538 -6.619 -8.659 1.00 10.00 H new ATOM 0 HB THR A 40 -1.935 -7.750 -9.997 1.00 50.00 H new ATOM 0 HG1 THR A 40 -0.374 -8.410 -11.701 1.00 50.00 H new ATOM 0 HG21 THR A 40 -1.326 -6.251 -11.877 1.00 50.00 H new ATOM 0 HG22 THR A 40 -1.595 -5.349 -10.367 1.00 50.00 H new ATOM 0 HG23 THR A 40 0.063 -5.652 -10.939 1.00 50.00 H new ATOM 679 N ALA A 41 -1.402 -6.809 -6.385 1.00 10.00 N ATOM 680 CA ALA A 41 -2.302 -6.184 -5.394 1.00 10.00 C ATOM 681 C ALA A 41 -1.757 -6.377 -3.969 1.00 10.00 C ATOM 682 O ALA A 41 -1.161 -7.403 -3.665 1.00 50.00 O ATOM 683 CB ALA A 41 -3.714 -6.774 -5.523 1.00 50.00 C ATOM 0 H ALA A 41 -0.842 -7.574 -6.008 1.00 10.00 H new ATOM 0 HA ALA A 41 -2.353 -5.113 -5.591 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -4.371 -6.308 -4.789 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.097 -6.584 -6.526 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -3.677 -7.849 -5.346 1.00 50.00 H new ATOM 689 N LEU A 42 -1.956 -5.377 -3.099 1.00 10.00 N ATOM 690 CA LEU A 42 -1.511 -5.424 -1.696 1.00 10.00 C ATOM 691 C LEU A 42 -2.672 -4.987 -0.799 1.00 10.00 C ATOM 692 O LEU A 42 -3.193 -3.870 -0.954 1.00 50.00 O ATOM 693 CB LEU A 42 -0.265 -4.499 -1.479 1.00 50.00 C ATOM 694 CG LEU A 42 1.028 -4.886 -2.277 1.00 50.00 C ATOM 695 CD1 LEU A 42 2.178 -3.890 -2.029 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.476 -6.323 -1.960 1.00 50.00 C ATOM 0 H LEU A 42 -2.431 -4.509 -3.348 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.214 -6.441 -1.440 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.543 -3.480 -1.749 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.023 -4.493 -0.416 1.00 50.00 H new ATOM 0 HG LEU A 42 0.771 -4.836 -3.335 1.00 50.00 H new ATOM 0 HD11 LEU A 42 3.054 -4.196 -2.601 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.870 -2.893 -2.343 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.425 -3.876 -0.967 1.00 50.00 H new ATOM 0 HD21 LEU A 42 2.375 -6.558 -2.530 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.689 -6.411 -0.895 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.682 -7.020 -2.230 1.00 50.00 H new ATOM 708 N LYS A 43 -3.085 -5.870 0.123 1.00 10.00 N ATOM 709 CA LYS A 43 -4.096 -5.530 1.123 1.00 10.00 C ATOM 710 C LYS A 43 -3.389 -4.860 2.305 1.00 10.00 C ATOM 711 O LYS A 43 -2.638 -5.508 3.050 1.00 50.00 O ATOM 712 CB LYS A 43 -4.873 -6.778 1.609 1.00 50.00 C ATOM 713 CG LYS A 43 -5.988 -6.450 2.637 1.00 50.00 C ATOM 714 CD LYS A 43 -6.808 -7.685 3.068 1.00 50.00 C ATOM 715 CE LYS A 43 -5.985 -8.696 3.873 1.00 50.00 C ATOM 716 NZ LYS A 43 -5.358 -8.061 5.067 1.00 75.00 N ATOM 0 H LYS A 43 -2.731 -6.824 0.193 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.826 -4.857 0.673 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.318 -7.277 0.748 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -4.171 -7.481 2.058 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.536 -5.997 3.520 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.661 -5.708 2.207 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -7.659 -7.359 3.666 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -7.210 -8.175 2.181 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -6.626 -9.518 4.191 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -5.210 -9.124 3.238 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -4.952 -8.797 5.679 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -4.605 -7.412 4.760 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -6.079 -7.530 5.596 1.00 75.00 H new ATOM 730 N VAL A 44 -3.633 -3.556 2.424 1.00 10.00 N ATOM 731 CA VAL A 44 -3.067 -2.685 3.456 1.00 10.00 C ATOM 732 C VAL A 44 -4.153 -2.400 4.523 1.00 10.00 C ATOM 733 O VAL A 44 -5.350 -2.519 4.233 1.00 50.00 O ATOM 734 CB VAL A 44 -2.562 -1.351 2.776 1.00 50.00 C ATOM 735 CG1 VAL A 44 -1.979 -0.356 3.792 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.543 -1.650 1.645 1.00 50.00 C ATOM 0 H VAL A 44 -4.251 -3.059 1.783 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.220 -3.163 3.948 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.437 -0.875 2.333 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -1.647 0.543 3.272 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.744 -0.091 4.522 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.132 -0.813 4.304 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.213 -0.713 1.196 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.683 -2.176 2.060 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.016 -2.271 0.884 1.00 50.00 H new ATOM 746 N ASP A 45 -3.731 -2.067 5.757 1.00 10.00 N ATOM 747 CA ASP A 45 -4.647 -1.707 6.857 1.00 10.00 C ATOM 748 C ASP A 45 -5.478 -0.455 6.498 1.00 10.00 C ATOM 749 O ASP A 45 -4.918 0.610 6.203 1.00 50.00 O ATOM 750 CB ASP A 45 -3.838 -1.477 8.152 1.00 50.00 C ATOM 751 CG ASP A 45 -4.689 -1.013 9.356 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.457 -1.831 9.907 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.575 0.164 9.778 1.00 50.00 O ATOM 0 H ASP A 45 -2.746 -2.040 6.020 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.344 -2.529 7.017 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.327 -2.403 8.417 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -3.067 -0.732 7.958 1.00 50.00 H new ATOM 758 N GLY A 46 -6.815 -0.615 6.507 1.00 10.00 N ATOM 759 CA GLY A 46 -7.754 0.466 6.186 1.00 10.00 C ATOM 760 C GLY A 46 -8.448 0.268 4.849 1.00 10.00 C ATOM 761 O GLY A 46 -9.534 0.815 4.620 1.00 50.00 O ATOM 0 H GLY A 46 -7.270 -1.498 6.737 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.505 0.534 6.973 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -7.218 1.415 6.174 1.00 10.00 H new ATOM 765 N ILE A 47 -7.813 -0.523 3.966 1.00 10.00 N ATOM 766 CA ILE A 47 -8.294 -0.768 2.592 1.00 10.00 C ATOM 767 C ILE A 47 -9.473 -1.765 2.599 1.00 10.00 C ATOM 768 O ILE A 47 -9.516 -2.659 3.448 1.00 50.00 O ATOM 769 CB ILE A 47 -7.113 -1.308 1.702 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.899 -0.312 1.735 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.557 -1.625 0.257 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.211 1.146 1.419 1.00 50.00 C ATOM 0 H ILE A 47 -6.946 -1.014 4.186 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.651 0.171 2.170 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.788 -2.256 2.131 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.446 -0.358 2.725 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.150 -0.663 1.025 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.704 -1.994 -0.313 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.338 -2.385 0.275 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -7.943 -0.720 -0.212 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.295 1.734 1.473 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.630 1.219 0.416 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -6.931 1.529 2.142 1.00 50.00 H new ATOM 784 N ALA A 48 -10.421 -1.587 1.645 1.00 10.00 N ATOM 785 CA ALA A 48 -11.627 -2.428 1.540 1.00 10.00 C ATOM 786 C ALA A 48 -11.268 -3.910 1.329 1.00 10.00 C ATOM 787 O ALA A 48 -11.750 -4.777 2.065 1.00 50.00 O ATOM 788 CB ALA A 48 -12.544 -1.910 0.414 1.00 50.00 C ATOM 0 H ALA A 48 -10.366 -0.859 0.933 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.168 -2.361 2.484 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.431 -2.541 0.348 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.843 -0.885 0.631 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -12.007 -1.938 -0.534 1.00 50.00 H new ATOM 794 N ALA A 49 -10.387 -4.191 0.342 1.00 10.00 N ATOM 795 CA ALA A 49 -9.919 -5.565 0.073 1.00 10.00 C ATOM 796 C ALA A 49 -8.475 -5.592 -0.485 1.00 10.00 C ATOM 797 O ALA A 49 -7.615 -6.237 0.092 1.00 50.00 O ATOM 798 CB ALA A 49 -10.897 -6.278 -0.881 1.00 50.00 C ATOM 0 H ALA A 49 -9.989 -3.486 -0.278 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.896 -6.101 1.022 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.544 -7.291 -1.074 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.886 -6.319 -0.424 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.954 -5.729 -1.821 1.00 50.00 H new ATOM 804 N TRP A 50 -8.214 -4.918 -1.626 1.00 10.00 N ATOM 805 CA TRP A 50 -6.851 -4.838 -2.237 1.00 10.00 C ATOM 806 C TRP A 50 -6.605 -3.486 -2.939 1.00 10.00 C ATOM 807 O TRP A 50 -7.521 -2.910 -3.527 1.00 50.00 O ATOM 808 CB TRP A 50 -6.600 -6.014 -3.236 1.00 50.00 C ATOM 809 CG TRP A 50 -6.382 -7.364 -2.576 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.212 -7.827 -2.052 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.350 -8.411 -2.359 1.00 50.00 C ATOM 812 NE1 TRP A 50 -5.388 -9.079 -1.530 1.00 50.00 N ATOM 813 CE2 TRP A 50 -6.687 -9.460 -1.703 1.00 50.00 C ATOM 814 CE3 TRP A 50 -8.705 -8.557 -2.660 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -7.330 -10.640 -1.339 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -9.348 -9.724 -2.298 1.00 50.00 C ATOM 817 CH2 TRP A 50 -8.660 -10.755 -1.642 1.00 50.00 C ATOM 0 H TRP A 50 -8.929 -4.415 -2.152 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.141 -4.923 -1.414 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.452 -6.088 -3.912 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.728 -5.777 -3.846 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.279 -7.283 -2.049 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -4.663 -9.639 -1.082 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.242 -7.770 -3.168 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -6.799 -11.435 -0.836 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -10.397 -9.845 -2.524 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -9.189 -11.656 -1.371 1.00 50.00 H new ATOM 828 N ILE A 51 -5.348 -3.002 -2.888 1.00 10.00 N ATOM 829 CA ILE A 51 -4.872 -1.858 -3.698 1.00 10.00 C ATOM 830 C ILE A 51 -3.949 -2.384 -4.808 1.00 10.00 C ATOM 831 O ILE A 51 -2.982 -3.087 -4.519 1.00 50.00 O ATOM 832 CB ILE A 51 -4.108 -0.782 -2.813 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.084 -0.048 -1.850 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.323 0.245 -3.668 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.198 0.740 -2.523 1.00 50.00 C ATOM 0 H ILE A 51 -4.629 -3.395 -2.281 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.738 -1.359 -4.133 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.380 -1.336 -2.221 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.534 -0.785 -1.185 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.507 0.634 -1.225 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -2.821 0.956 -3.012 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.582 -0.277 -4.274 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.014 0.779 -4.320 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.820 1.212 -1.763 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.765 1.507 -3.165 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.808 0.066 -3.124 1.00 50.00 H new ATOM 847 N HIS A 52 -4.262 -2.035 -6.070 1.00 10.00 N ATOM 848 CA HIS A 52 -3.433 -2.368 -7.245 1.00 10.00 C ATOM 849 C HIS A 52 -2.023 -1.762 -7.032 1.00 10.00 C ATOM 850 O HIS A 52 -1.903 -0.547 -6.865 1.00 50.00 O ATOM 851 CB HIS A 52 -4.132 -1.818 -8.514 1.00 50.00 C ATOM 852 CG HIS A 52 -3.523 -2.198 -9.841 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.456 -1.539 -10.413 1.00 50.00 N ATOM 854 CD2 HIS A 52 -3.855 -3.186 -10.707 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.178 -2.090 -11.584 1.00 50.00 C ATOM 856 NE2 HIS A 52 -3.009 -3.091 -11.781 1.00 50.00 N ATOM 0 H HIS A 52 -5.104 -1.510 -6.305 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.319 -3.445 -7.372 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.168 -2.156 -8.506 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.151 -0.730 -8.447 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.642 -3.914 -10.575 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.401 -1.772 -12.263 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -3.022 -3.698 -12.601 1.00 50.00 H new ATOM 865 N ALA A 53 -0.990 -2.633 -7.059 1.00 10.00 N ATOM 866 CA ALA A 53 0.387 -2.360 -6.524 1.00 10.00 C ATOM 867 C ALA A 53 1.076 -1.101 -7.102 1.00 10.00 C ATOM 868 O ALA A 53 2.019 -0.573 -6.502 1.00 50.00 O ATOM 869 CB ALA A 53 1.271 -3.601 -6.729 1.00 50.00 C ATOM 0 H ALA A 53 -1.079 -3.567 -7.459 1.00 10.00 H new ATOM 0 HA ALA A 53 0.260 -2.145 -5.463 1.00 10.00 H new ATOM 0 HB1 ALA A 53 2.270 -3.404 -6.341 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.837 -4.449 -6.199 1.00 50.00 H new ATOM 0 HB3 ALA A 53 1.334 -3.832 -7.793 1.00 50.00 H new ATOM 875 N ALA A 54 0.588 -0.629 -8.257 1.00 10.00 N ATOM 876 CA ALA A 54 1.032 0.638 -8.875 1.00 10.00 C ATOM 877 C ALA A 54 0.449 1.884 -8.153 1.00 10.00 C ATOM 878 O ALA A 54 0.559 2.995 -8.659 1.00 50.00 O ATOM 879 CB ALA A 54 0.669 0.628 -10.367 1.00 50.00 C ATOM 0 H ALA A 54 -0.130 -1.114 -8.795 1.00 10.00 H new ATOM 0 HA ALA A 54 2.114 0.711 -8.770 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.995 1.561 -10.827 1.00 50.00 H new ATOM 0 HB2 ALA A 54 1.165 -0.210 -10.856 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.411 0.526 -10.478 1.00 50.00 H new ATOM 885 N HIS A 55 -0.186 1.674 -6.981 1.00 10.00 N ATOM 886 CA HIS A 55 -0.642 2.744 -6.069 1.00 10.00 C ATOM 887 C HIS A 55 -0.019 2.542 -4.666 1.00 10.00 C ATOM 888 O HIS A 55 -0.524 3.082 -3.684 1.00 50.00 O ATOM 889 CB HIS A 55 -2.196 2.741 -5.938 1.00 50.00 C ATOM 890 CG HIS A 55 -2.974 3.067 -7.182 1.00 50.00 C ATOM 891 ND1 HIS A 55 -2.983 4.320 -7.754 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.805 2.307 -7.939 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.779 4.319 -8.805 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.288 3.113 -8.936 1.00 50.00 N ATOM 0 H HIS A 55 -0.400 0.738 -6.636 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.323 3.700 -6.485 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.507 1.756 -5.589 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.475 3.456 -5.164 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -2.455 5.125 -7.416 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.041 1.264 -7.785 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -3.979 5.163 -9.448 1.00 50.00 H new ATOM 903 N VAL A 56 1.069 1.749 -4.571 1.00 10.00 N ATOM 904 CA VAL A 56 1.738 1.457 -3.280 1.00 10.00 C ATOM 905 C VAL A 56 3.242 1.778 -3.377 1.00 10.00 C ATOM 906 O VAL A 56 3.934 1.253 -4.254 1.00 50.00 O ATOM 907 CB VAL A 56 1.562 -0.050 -2.828 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.208 -0.292 -1.448 1.00 50.00 C ATOM 909 CG2 VAL A 56 0.080 -0.487 -2.825 1.00 50.00 C ATOM 0 H VAL A 56 1.506 1.297 -5.374 1.00 10.00 H new ATOM 0 HA VAL A 56 1.260 2.089 -2.531 1.00 10.00 H new ATOM 0 HB VAL A 56 2.079 -0.667 -3.563 1.00 50.00 H new ATOM 0 HG11 VAL A 56 2.073 -1.335 -1.161 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.273 -0.065 -1.500 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.735 0.352 -0.707 1.00 50.00 H new ATOM 0 HG21 VAL A 56 0.008 -1.528 -2.508 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.483 0.142 -2.136 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.332 -0.384 -3.829 1.00 50.00 H new ATOM 919 N LYS A 57 3.737 2.624 -2.452 1.00 10.00 N ATOM 920 CA LYS A 57 5.163 2.996 -2.377 1.00 10.00 C ATOM 921 C LYS A 57 5.791 2.329 -1.135 1.00 10.00 C ATOM 922 O LYS A 57 5.468 2.711 -0.008 1.00 50.00 O ATOM 923 CB LYS A 57 5.309 4.541 -2.266 1.00 50.00 C ATOM 924 CG LYS A 57 4.566 5.355 -3.346 1.00 50.00 C ATOM 925 CD LYS A 57 4.747 6.893 -3.197 1.00 50.00 C ATOM 926 CE LYS A 57 6.072 7.449 -3.757 1.00 50.00 C ATOM 927 NZ LYS A 57 7.301 6.855 -3.142 1.00 75.00 N ATOM 0 H LYS A 57 3.160 3.068 -1.737 1.00 10.00 H new ATOM 0 HA LYS A 57 5.672 2.658 -3.280 1.00 10.00 H new ATOM 0 HB2 LYS A 57 4.947 4.854 -1.286 1.00 50.00 H new ATOM 0 HB3 LYS A 57 6.369 4.793 -2.310 1.00 50.00 H new ATOM 0 HG2 LYS A 57 4.922 5.049 -4.330 1.00 50.00 H new ATOM 0 HG3 LYS A 57 3.503 5.116 -3.303 1.00 50.00 H new ATOM 0 HD2 LYS A 57 3.919 7.392 -3.701 1.00 50.00 H new ATOM 0 HD3 LYS A 57 4.679 7.151 -2.140 1.00 50.00 H new ATOM 0 HE2 LYS A 57 6.099 7.276 -4.833 1.00 50.00 H new ATOM 0 HE3 LYS A 57 6.091 8.529 -3.607 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 8.107 7.495 -3.289 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.148 6.719 -2.122 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.503 5.937 -3.587 1.00 75.00 H new ATOM 941 N ALA A 58 6.681 1.350 -1.355 1.00 10.00 N ATOM 942 CA ALA A 58 7.340 0.592 -0.266 1.00 10.00 C ATOM 943 C ALA A 58 8.315 1.490 0.541 1.00 10.00 C ATOM 944 O ALA A 58 9.252 2.065 -0.023 1.00 50.00 O ATOM 945 CB ALA A 58 8.062 -0.630 -0.863 1.00 50.00 C ATOM 0 H ALA A 58 6.968 1.057 -2.289 1.00 10.00 H new ATOM 0 HA ALA A 58 6.581 0.247 0.436 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.549 -1.191 -0.065 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.338 -1.270 -1.367 1.00 50.00 H new ATOM 0 HB3 ALA A 58 8.811 -0.295 -1.580 1.00 50.00 H new ATOM 951 N ALA A 59 8.063 1.621 1.862 1.00 10.00 N ATOM 952 CA ALA A 59 8.848 2.497 2.765 1.00 10.00 C ATOM 953 C ALA A 59 9.694 1.650 3.746 1.00 10.00 C ATOM 954 O ALA A 59 9.212 0.649 4.280 1.00 50.00 O ATOM 955 CB ALA A 59 7.896 3.428 3.531 1.00 50.00 C ATOM 0 H ALA A 59 7.309 1.122 2.334 1.00 10.00 H new ATOM 0 HA ALA A 59 9.533 3.101 2.170 1.00 10.00 H new ATOM 0 HB1 ALA A 59 8.473 4.072 4.195 1.00 50.00 H new ATOM 0 HB2 ALA A 59 7.340 4.042 2.823 1.00 50.00 H new ATOM 0 HB3 ALA A 59 7.199 2.831 4.120 1.00 50.00 H new