USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 271 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 6 CYS SG : rot 85:sc= 0.894 USER MOD Set 1.2: A 9 CYS SG : rot -83:sc= 0.399 USER MOD Set 1.3: A 26 CYS SG : rot -157:sc= -0.499! USER MOD Set 1.4: A 29 CYS SG : rot -135:sc= -1.31 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -115:sc= -0.0244 (180deg=-0.429) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -157:sc= -0.569 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -13:sc= 0.45! USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.798 K(o=-0.8,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.136 -0.137 -1.634 1.00 1.00 N ATOM 2 CA MET A 1 0.960 1.053 -1.752 1.00 1.00 C ATOM 3 C MET A 1 1.881 1.205 -0.540 1.00 1.00 C ATOM 4 O MET A 1 1.559 0.735 0.551 1.00 1.00 O ATOM 5 CB MET A 1 0.062 2.286 -1.869 1.00 1.00 C ATOM 6 CG MET A 1 -0.631 2.333 -3.231 1.00 1.00 C ATOM 7 SD MET A 1 0.480 2.999 -4.460 1.00 1.00 S ATOM 8 CE MET A 1 -0.484 2.717 -5.935 1.00 1.00 C ATOM 0 H1 MET A 1 0.388 -0.810 -2.386 1.00 1.00 H new ATOM 0 H2 MET A 1 0.296 -0.579 -0.706 1.00 1.00 H new ATOM 0 H3 MET A 1 -0.866 0.124 -1.725 1.00 1.00 H new ATOM 0 HA MET A 1 1.578 0.957 -2.644 1.00 1.00 H new ATOM 0 HB2 MET A 1 -0.686 2.271 -1.077 1.00 1.00 H new ATOM 0 HB3 MET A 1 0.657 3.188 -1.729 1.00 1.00 H new ATOM 0 HG2 MET A 1 -0.949 1.332 -3.521 1.00 1.00 H new ATOM 0 HG3 MET A 1 -1.529 2.947 -3.170 1.00 1.00 H new ATOM 0 HE1 MET A 1 0.067 3.077 -6.804 1.00 1.00 H new ATOM 0 HE2 MET A 1 -0.677 1.650 -6.045 1.00 1.00 H new ATOM 0 HE3 MET A 1 -1.431 3.251 -5.858 1.00 1.00 H new ATOM 18 N ASP A 2 3.007 1.862 -0.770 1.00 1.00 N ATOM 19 CA ASP A 2 3.977 2.081 0.289 1.00 1.00 C ATOM 20 C ASP A 2 4.074 3.579 0.585 1.00 1.00 C ATOM 21 O ASP A 2 4.934 4.269 0.040 1.00 1.00 O ATOM 22 CB ASP A 2 5.366 1.591 -0.124 1.00 1.00 C ATOM 23 CG ASP A 2 5.780 1.950 -1.552 1.00 1.00 C ATOM 24 OD1 ASP A 2 5.074 1.632 -2.521 1.00 1.00 O ATOM 25 OD2 ASP A 2 6.894 2.593 -1.652 1.00 1.00 O ATOM 0 H ASP A 2 3.270 2.251 -1.676 1.00 1.00 H new ATOM 0 HA ASP A 2 3.646 1.527 1.167 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.101 2.005 0.566 1.00 1.00 H new ATOM 0 HB3 ASP A 2 5.400 0.507 -0.013 1.00 1.00 H new ATOM 31 N ILE A 3 3.179 4.039 1.447 1.00 1.00 N ATOM 32 CA ILE A 3 3.153 5.443 1.821 1.00 1.00 C ATOM 33 C ILE A 3 2.866 5.561 3.320 1.00 1.00 C ATOM 34 O ILE A 3 2.081 4.811 3.896 1.00 1.00 O ATOM 35 CB ILE A 3 2.165 6.213 0.943 1.00 1.00 C ATOM 36 CG1 ILE A 3 2.769 6.512 -0.430 1.00 1.00 C ATOM 37 CG2 ILE A 3 1.681 7.483 1.646 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.676 6.637 -1.494 1.00 1.00 C ATOM 0 H ILE A 3 2.467 3.464 1.897 1.00 1.00 H new ATOM 0 HA ILE A 3 4.125 5.903 1.645 1.00 1.00 H new ATOM 0 HB ILE A 3 1.291 5.583 0.779 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.345 7.436 -0.385 1.00 1.00 H new ATOM 0 HG13 ILE A 3 3.462 5.718 -0.707 1.00 1.00 H new ATOM 0 HG21 ILE A 3 0.980 8.012 1.000 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.185 7.216 2.579 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.533 8.128 1.860 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.132 6.850 -2.461 1.00 1.00 H new ATOM 0 HD12 ILE A 3 1.118 5.703 -1.554 1.00 1.00 H new ATOM 0 HD13 ILE A 3 0.999 7.448 -1.226 1.00 1.00 H new ATOM 50 N TYR A 4 3.530 6.535 3.946 1.00 1.00 N ATOM 51 CA TYR A 4 3.371 6.777 5.365 1.00 1.00 C ATOM 52 C TYR A 4 2.729 8.138 5.588 1.00 1.00 C ATOM 53 O TYR A 4 3.413 9.050 6.049 1.00 1.00 O ATOM 54 CB TYR A 4 4.733 6.704 6.049 1.00 1.00 C ATOM 55 CG TYR A 4 5.182 5.292 6.349 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.516 4.539 7.323 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.263 4.739 5.653 1.00 1.00 C ATOM 58 CE1 TYR A 4 4.931 3.231 7.600 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.679 3.432 5.930 1.00 1.00 C ATOM 60 CZ TYR A 4 6.013 2.677 6.905 1.00 1.00 C ATOM 61 OH TYR A 4 6.418 1.403 7.175 1.00 1.00 O ATOM 0 H TYR A 4 4.183 7.166 3.483 1.00 1.00 H new ATOM 0 HA TYR A 4 2.721 6.016 5.796 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.476 7.186 5.414 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.694 7.270 6.980 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.683 4.967 7.860 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.776 5.321 4.902 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.416 2.649 8.350 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.513 3.005 5.393 1.00 1.00 H new ATOM 0 HH TYR A 4 7.180 1.174 6.603 1.00 1.00 H new ATOM 71 N VAL A 5 1.449 8.251 5.264 1.00 1.00 N ATOM 72 CA VAL A 5 0.741 9.508 5.438 1.00 1.00 C ATOM 73 C VAL A 5 0.414 9.704 6.921 1.00 1.00 C ATOM 74 O VAL A 5 -0.324 8.914 7.507 1.00 1.00 O ATOM 75 CB VAL A 5 -0.501 9.537 4.544 1.00 1.00 C ATOM 76 CG1 VAL A 5 -1.357 10.771 4.835 1.00 1.00 C ATOM 77 CG2 VAL A 5 -0.113 9.473 3.065 1.00 1.00 C ATOM 0 H VAL A 5 0.884 7.493 4.882 1.00 1.00 H new ATOM 0 HA VAL A 5 1.368 10.345 5.130 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.099 8.654 4.771 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -2.233 10.767 4.186 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.677 10.754 5.877 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.772 11.672 4.649 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -1.014 9.495 2.451 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.516 10.328 2.817 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.435 8.551 2.872 1.00 1.00 H new ATOM 87 N CYS A 6 0.981 10.760 7.483 1.00 1.00 N ATOM 88 CA CYS A 6 0.761 11.071 8.885 1.00 1.00 C ATOM 89 C CYS A 6 -0.747 11.170 9.124 1.00 1.00 C ATOM 90 O CYS A 6 -1.504 11.489 8.208 1.00 1.00 O ATOM 91 CB CYS A 6 1.490 12.349 9.304 1.00 1.00 C ATOM 92 SG CYS A 6 1.569 12.630 11.110 1.00 1.00 S ATOM 0 H CYS A 6 1.593 11.412 6.993 1.00 1.00 H new ATOM 0 HA CYS A 6 1.175 10.276 9.505 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.506 12.317 8.911 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.995 13.202 8.839 1.00 1.00 H new ATOM 0 HG CYS A 6 2.584 11.987 11.605 1.00 1.00 H new ATOM 97 N THR A 7 -1.138 10.891 10.358 1.00 1.00 N ATOM 98 CA THR A 7 -2.543 10.945 10.729 1.00 1.00 C ATOM 99 C THR A 7 -2.799 12.116 11.679 1.00 1.00 C ATOM 100 O THR A 7 -3.846 12.180 12.321 1.00 1.00 O ATOM 101 CB THR A 7 -2.929 9.587 11.318 1.00 1.00 C ATOM 102 OG1 THR A 7 -1.875 9.293 12.232 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.854 8.458 10.288 1.00 1.00 C ATOM 0 H THR A 7 -0.507 10.627 11.115 1.00 1.00 H new ATOM 0 HA THR A 7 -3.175 11.129 9.860 1.00 1.00 H new ATOM 0 HB THR A 7 -3.939 9.642 11.723 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.832 8.325 12.381 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.138 7.517 10.759 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.535 8.671 9.464 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.836 8.380 9.907 1.00 1.00 H new ATOM 111 N VAL A 8 -1.824 13.011 11.741 1.00 1.00 N ATOM 112 CA VAL A 8 -1.932 14.175 12.602 1.00 1.00 C ATOM 113 C VAL A 8 -2.083 15.430 11.741 1.00 1.00 C ATOM 114 O VAL A 8 -3.018 16.208 11.927 1.00 1.00 O ATOM 115 CB VAL A 8 -0.729 14.240 13.546 1.00 1.00 C ATOM 116 CG1 VAL A 8 -0.749 15.528 14.372 1.00 1.00 C ATOM 117 CG2 VAL A 8 -0.677 13.009 14.452 1.00 1.00 C ATOM 0 H VAL A 8 -0.956 12.953 11.209 1.00 1.00 H new ATOM 0 HA VAL A 8 -2.820 14.104 13.230 1.00 1.00 H new ATOM 0 HB VAL A 8 0.175 14.247 12.937 1.00 1.00 H new ATOM 0 HG11 VAL A 8 0.116 15.549 15.034 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.716 16.389 13.704 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.662 15.565 14.967 1.00 1.00 H new ATOM 0 HG21 VAL A 8 0.187 13.080 15.113 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -1.587 12.958 15.049 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -0.593 12.111 13.841 1.00 1.00 H new ATOM 127 N CYS A 9 -1.149 15.591 10.815 1.00 1.00 N ATOM 128 CA CYS A 9 -1.167 16.738 9.923 1.00 1.00 C ATOM 129 C CYS A 9 -1.543 16.252 8.523 1.00 1.00 C ATOM 130 O CYS A 9 -1.969 17.042 7.682 1.00 1.00 O ATOM 131 CB CYS A 9 0.172 17.479 9.929 1.00 1.00 C ATOM 132 SG CYS A 9 1.642 16.408 10.128 1.00 1.00 S ATOM 0 H CYS A 9 -0.374 14.945 10.663 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.909 17.459 10.268 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.268 18.034 8.996 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.162 18.212 10.736 1.00 1.00 H new ATOM 0 HG CYS A 9 1.835 16.166 11.391 1.00 1.00 H new ATOM 137 N GLY A 10 -1.373 14.955 8.315 1.00 1.00 N ATOM 138 CA GLY A 10 -1.691 14.354 7.030 1.00 1.00 C ATOM 139 C GLY A 10 -0.461 14.325 6.121 1.00 1.00 C ATOM 140 O GLY A 10 -0.538 14.045 4.926 1.00 1.00 O ATOM 0 H GLY A 10 -1.019 14.303 9.015 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.061 13.340 7.180 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.491 14.917 6.549 1.00 1.00 H new ATOM 144 N TYR A 11 0.693 14.625 6.721 1.00 1.00 N ATOM 145 CA TYR A 11 1.948 14.643 5.997 1.00 1.00 C ATOM 146 C TYR A 11 1.993 13.483 5.012 1.00 1.00 C ATOM 147 O TYR A 11 1.292 12.494 5.226 1.00 1.00 O ATOM 148 CB TYR A 11 3.106 14.556 6.987 1.00 1.00 C ATOM 149 CG TYR A 11 4.462 14.721 6.345 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.660 15.708 5.372 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.522 13.887 6.722 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.918 15.861 4.776 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.779 14.039 6.125 1.00 1.00 C ATOM 154 CZ TYR A 11 6.977 15.026 5.152 1.00 1.00 C ATOM 155 OH TYR A 11 8.203 15.175 4.571 1.00 1.00 O ATOM 0 H TYR A 11 0.775 14.858 7.711 1.00 1.00 H new ATOM 0 HA TYR A 11 2.035 15.573 5.436 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.979 15.323 7.751 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.068 13.592 7.494 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.843 16.351 5.081 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.370 13.126 7.473 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.071 16.623 4.026 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.596 13.395 6.415 1.00 1.00 H new ATOM 0 HH TYR A 11 8.825 14.517 4.946 1.00 1.00 H new ATOM 165 N GLU A 12 2.799 13.620 3.970 1.00 1.00 N ATOM 166 CA GLU A 12 2.916 12.573 2.971 1.00 1.00 C ATOM 167 C GLU A 12 4.385 12.196 2.766 1.00 1.00 C ATOM 168 O GLU A 12 5.189 12.964 2.243 1.00 1.00 O ATOM 169 CB GLU A 12 2.270 12.998 1.651 1.00 1.00 C ATOM 170 CG GLU A 12 0.850 12.441 1.530 1.00 1.00 C ATOM 171 CD GLU A 12 0.145 12.999 0.293 1.00 1.00 C ATOM 172 OE1 GLU A 12 -0.896 13.662 0.419 1.00 1.00 O ATOM 173 OE2 GLU A 12 0.717 12.726 -0.831 1.00 1.00 O ATOM 0 H GLU A 12 3.378 14.442 3.796 1.00 1.00 H new ATOM 0 HA GLU A 12 2.382 11.694 3.332 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.244 14.086 1.589 1.00 1.00 H new ATOM 0 HB3 GLU A 12 2.875 12.645 0.816 1.00 1.00 H new ATOM 0 HG2 GLU A 12 0.886 11.353 1.472 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.279 12.694 2.423 1.00 1.00 H new ATOM 181 N TYR A 13 4.720 10.977 3.195 1.00 1.00 N ATOM 182 CA TYR A 13 6.072 10.471 3.075 1.00 1.00 C ATOM 183 C TYR A 13 6.163 9.517 1.893 1.00 1.00 C ATOM 184 O TYR A 13 5.133 8.993 1.471 1.00 1.00 O ATOM 185 CB TYR A 13 6.466 9.767 4.370 1.00 1.00 C ATOM 186 CG TYR A 13 7.878 9.231 4.360 1.00 1.00 C ATOM 187 CD1 TYR A 13 8.963 10.116 4.369 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.102 7.849 4.340 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.272 9.619 4.357 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.411 7.352 4.328 1.00 1.00 C ATOM 191 CZ TYR A 13 10.496 8.237 4.337 1.00 1.00 C ATOM 192 OH TYR A 13 11.771 7.752 4.327 1.00 1.00 O ATOM 0 H TYR A 13 4.065 10.327 3.629 1.00 1.00 H new ATOM 0 HA TYR A 13 6.761 11.298 2.902 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.357 10.464 5.201 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.775 8.944 4.551 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.790 11.182 4.385 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.265 7.166 4.334 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.109 10.302 4.363 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.584 6.286 4.312 1.00 1.00 H new ATOM 0 HH TYR A 13 12.396 8.480 4.127 1.00 1.00 H new ATOM 202 N ASP A 14 7.371 9.310 1.389 1.00 1.00 N ATOM 203 CA ASP A 14 7.568 8.417 0.260 1.00 1.00 C ATOM 204 C ASP A 14 8.752 7.492 0.548 1.00 1.00 C ATOM 205 O ASP A 14 9.907 7.802 0.266 1.00 1.00 O ATOM 206 CB ASP A 14 7.881 9.203 -1.015 1.00 1.00 C ATOM 207 CG ASP A 14 7.526 8.486 -2.320 1.00 1.00 C ATOM 208 OD1 ASP A 14 8.217 7.547 -2.741 1.00 1.00 O ATOM 209 OD2 ASP A 14 6.476 8.936 -2.919 1.00 1.00 O ATOM 0 H ASP A 14 8.223 9.746 1.742 1.00 1.00 H new ATOM 0 HA ASP A 14 6.650 7.847 0.116 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.344 10.151 -0.981 1.00 1.00 H new ATOM 0 HB3 ASP A 14 8.945 9.440 -1.026 1.00 1.00 H new ATOM 215 N PRO A 15 8.433 6.331 1.124 1.00 1.00 N ATOM 216 CA PRO A 15 9.391 5.307 1.483 1.00 1.00 C ATOM 217 C PRO A 15 10.516 5.279 0.458 1.00 1.00 C ATOM 218 O PRO A 15 10.307 4.765 -0.640 1.00 1.00 O ATOM 219 CB PRO A 15 8.598 4.003 1.459 1.00 1.00 C ATOM 220 CG PRO A 15 7.223 4.523 2.036 1.00 1.00 C ATOM 221 CD PRO A 15 7.085 5.933 1.470 1.00 1.00 C ATOM 0 HA PRO A 15 9.850 5.479 2.456 1.00 1.00 H new ATOM 0 HB2 PRO A 15 8.501 3.590 0.455 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.047 3.228 2.081 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.395 3.887 1.724 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.227 4.531 3.126 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.433 5.946 0.596 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.649 6.612 2.203 1.00 1.00 H new ATOM 229 N ALA A 16 11.667 5.824 0.825 1.00 1.00 N ATOM 230 CA ALA A 16 12.804 5.851 -0.080 1.00 1.00 C ATOM 231 C ALA A 16 13.828 6.868 0.426 1.00 1.00 C ATOM 232 O ALA A 16 14.027 7.915 -0.189 1.00 1.00 O ATOM 233 CB ALA A 16 12.321 6.167 -1.497 1.00 1.00 C ATOM 0 H ALA A 16 11.837 6.250 1.736 1.00 1.00 H new ATOM 0 HA ALA A 16 13.293 4.877 -0.111 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.174 6.187 -2.176 1.00 1.00 H new ATOM 0 HB2 ALA A 16 11.617 5.400 -1.821 1.00 1.00 H new ATOM 0 HB3 ALA A 16 11.828 7.139 -1.505 1.00 1.00 H new ATOM 239 N PHE A 17 14.453 6.524 1.543 1.00 1.00 N ATOM 240 CA PHE A 17 15.453 7.394 2.140 1.00 1.00 C ATOM 241 C PHE A 17 16.665 6.591 2.615 1.00 1.00 C ATOM 242 O PHE A 17 16.769 5.396 2.342 1.00 1.00 O ATOM 243 CB PHE A 17 14.797 8.068 3.347 1.00 1.00 C ATOM 244 CG PHE A 17 13.915 9.265 2.988 1.00 1.00 C ATOM 245 CD1 PHE A 17 12.759 9.075 2.296 1.00 1.00 C ATOM 246 CD2 PHE A 17 14.284 10.519 3.362 1.00 1.00 C ATOM 247 CE1 PHE A 17 11.940 10.185 1.963 1.00 1.00 C ATOM 248 CE2 PHE A 17 13.466 11.630 3.029 1.00 1.00 C ATOM 249 CZ PHE A 17 12.310 11.440 2.337 1.00 1.00 C ATOM 0 H PHE A 17 14.286 5.655 2.050 1.00 1.00 H new ATOM 0 HA PHE A 17 15.799 8.122 1.406 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.194 7.332 3.878 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.576 8.397 4.034 1.00 1.00 H new ATOM 0 HD1 PHE A 17 12.465 8.079 2.000 1.00 1.00 H new ATOM 0 HD2 PHE A 17 15.201 10.670 3.913 1.00 1.00 H new ATOM 0 HE1 PHE A 17 11.023 10.034 1.413 1.00 1.00 H new ATOM 0 HE2 PHE A 17 13.761 12.626 3.325 1.00 1.00 H new ATOM 0 HZ PHE A 17 11.686 12.285 2.085 1.00 1.00 H new ATOM 259 N GLU A 18 17.553 7.279 3.317 1.00 1.00 N ATOM 260 CA GLU A 18 18.754 6.645 3.833 1.00 1.00 C ATOM 261 C GLU A 18 18.966 7.023 5.300 1.00 1.00 C ATOM 262 O GLU A 18 19.036 8.205 5.637 1.00 1.00 O ATOM 263 CB GLU A 18 19.975 7.016 2.989 1.00 1.00 C ATOM 264 CG GLU A 18 21.159 6.098 3.305 1.00 1.00 C ATOM 265 CD GLU A 18 22.439 6.908 3.515 1.00 1.00 C ATOM 266 OE1 GLU A 18 22.395 7.994 4.113 1.00 1.00 O ATOM 267 OE2 GLU A 18 23.509 6.372 3.034 1.00 1.00 O ATOM 0 H GLU A 18 17.465 8.270 3.541 1.00 1.00 H new ATOM 0 HA GLU A 18 18.626 5.564 3.772 1.00 1.00 H new ATOM 0 HB2 GLU A 18 19.726 6.943 1.930 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.253 8.053 3.180 1.00 1.00 H new ATOM 0 HG2 GLU A 18 20.943 5.514 4.200 1.00 1.00 H new ATOM 0 HG3 GLU A 18 21.302 5.389 2.489 1.00 1.00 H new ATOM 275 N ASP A 19 19.062 5.999 6.135 1.00 1.00 N ATOM 276 CA ASP A 19 19.266 6.210 7.558 1.00 1.00 C ATOM 277 C ASP A 19 17.925 6.540 8.216 1.00 1.00 C ATOM 278 O ASP A 19 17.525 7.702 8.273 1.00 1.00 O ATOM 279 CB ASP A 19 20.217 7.380 7.812 1.00 1.00 C ATOM 280 CG ASP A 19 21.163 7.199 9.000 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.983 7.816 10.060 1.00 1.00 O ATOM 282 OD2 ASP A 19 22.133 6.371 8.803 1.00 1.00 O ATOM 0 H ASP A 19 19.002 5.021 5.853 1.00 1.00 H new ATOM 0 HA ASP A 19 19.696 5.300 7.975 1.00 1.00 H new ATOM 0 HB2 ASP A 19 20.813 7.545 6.914 1.00 1.00 H new ATOM 0 HB3 ASP A 19 19.625 8.281 7.972 1.00 1.00 H new ATOM 288 N LEU A 20 17.265 5.495 8.698 1.00 1.00 N ATOM 289 CA LEU A 20 15.977 5.660 9.351 1.00 1.00 C ATOM 290 C LEU A 20 16.071 5.150 10.790 1.00 1.00 C ATOM 291 O LEU A 20 15.701 4.021 11.108 1.00 1.00 O ATOM 292 CB LEU A 20 14.872 4.990 8.531 1.00 1.00 C ATOM 293 CG LEU A 20 13.438 5.353 8.918 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.576 5.583 7.674 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.835 4.295 9.844 1.00 1.00 C ATOM 0 H LEU A 20 17.598 4.532 8.649 1.00 1.00 H new ATOM 0 HA LEU A 20 15.708 6.715 9.404 1.00 1.00 H new ATOM 0 HB2 LEU A 20 15.020 5.245 7.482 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.988 3.910 8.616 1.00 1.00 H new ATOM 0 HG LEU A 20 13.461 6.291 9.473 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.561 5.840 7.977 1.00 1.00 H new ATOM 0 HD12 LEU A 20 12.996 6.399 7.086 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.556 4.674 7.072 1.00 1.00 H new ATOM 0 HD21 LEU A 20 11.815 4.578 10.104 1.00 1.00 H new ATOM 0 HD22 LEU A 20 12.826 3.330 9.337 1.00 1.00 H new ATOM 0 HD23 LEU A 20 13.434 4.222 10.752 1.00 1.00 H new ATOM 307 N PRO A 21 16.582 6.018 11.665 1.00 1.00 N ATOM 308 CA PRO A 21 16.760 5.748 13.075 1.00 1.00 C ATOM 309 C PRO A 21 15.485 5.142 13.643 1.00 1.00 C ATOM 310 O PRO A 21 14.462 5.165 12.962 1.00 1.00 O ATOM 311 CB PRO A 21 17.046 7.110 13.703 1.00 1.00 C ATOM 312 CG PRO A 21 17.712 7.873 12.587 1.00 1.00 C ATOM 313 CD PRO A 21 17.028 7.353 11.325 1.00 1.00 C ATOM 0 HA PRO A 21 17.565 5.040 13.273 1.00 1.00 H new ATOM 0 HB2 PRO A 21 16.131 7.600 14.035 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.695 7.023 14.574 1.00 1.00 H new ATOM 0 HG2 PRO A 21 17.575 8.948 12.701 1.00 1.00 H new ATOM 0 HG3 PRO A 21 18.786 7.689 12.563 1.00 1.00 H new ATOM 0 HD2 PRO A 21 16.190 7.989 11.040 1.00 1.00 H new ATOM 0 HD3 PRO A 21 17.717 7.336 10.481 1.00 1.00 H new ATOM 321 N ASP A 22 15.566 4.619 14.858 1.00 1.00 N ATOM 322 CA ASP A 22 14.407 4.014 15.491 1.00 1.00 C ATOM 323 C ASP A 22 13.689 5.064 16.340 1.00 1.00 C ATOM 324 O ASP A 22 13.186 4.756 17.420 1.00 1.00 O ATOM 325 CB ASP A 22 14.820 2.863 16.411 1.00 1.00 C ATOM 326 CG ASP A 22 16.235 2.328 16.183 1.00 1.00 C ATOM 327 OD1 ASP A 22 16.620 2.001 15.052 1.00 1.00 O ATOM 328 OD2 ASP A 22 16.967 2.254 17.244 1.00 1.00 O ATOM 0 H ASP A 22 16.417 4.602 15.421 1.00 1.00 H new ATOM 0 HA ASP A 22 13.755 3.632 14.706 1.00 1.00 H new ATOM 0 HB2 ASP A 22 14.736 3.197 17.445 1.00 1.00 H new ATOM 0 HB3 ASP A 22 14.113 2.043 16.282 1.00 1.00 H new ATOM 334 N ASP A 23 13.664 6.283 15.821 1.00 1.00 N ATOM 335 CA ASP A 23 13.015 7.380 16.519 1.00 1.00 C ATOM 336 C ASP A 23 12.763 8.525 15.536 1.00 1.00 C ATOM 337 O ASP A 23 13.267 9.631 15.722 1.00 1.00 O ATOM 338 CB ASP A 23 13.899 7.913 17.649 1.00 1.00 C ATOM 339 CG ASP A 23 15.403 7.869 17.369 1.00 1.00 C ATOM 340 OD1 ASP A 23 16.171 7.230 18.105 1.00 1.00 O ATOM 341 OD2 ASP A 23 15.785 8.535 16.333 1.00 1.00 O ATOM 0 H ASP A 23 14.083 6.535 14.926 1.00 1.00 H new ATOM 0 HA ASP A 23 12.080 7.008 16.937 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.614 8.944 17.858 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.696 7.337 18.552 1.00 1.00 H new ATOM 347 N TRP A 24 11.981 8.220 14.511 1.00 1.00 N ATOM 348 CA TRP A 24 11.655 9.210 13.498 1.00 1.00 C ATOM 349 C TRP A 24 10.400 9.956 13.953 1.00 1.00 C ATOM 350 O TRP A 24 9.472 9.349 14.487 1.00 1.00 O ATOM 351 CB TRP A 24 11.497 8.556 12.124 1.00 1.00 C ATOM 352 CG TRP A 24 11.673 9.523 10.951 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.711 10.332 10.698 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.738 9.749 9.875 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.514 11.061 9.543 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.277 10.695 9.026 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.480 9.174 9.627 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.626 11.149 7.873 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.842 9.638 8.470 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.371 10.590 7.605 1.00 1.00 C ATOM 0 H TRP A 24 11.564 7.302 14.360 1.00 1.00 H new ATOM 0 HA TRP A 24 12.466 9.930 13.386 1.00 1.00 H new ATOM 0 HB2 TRP A 24 12.226 7.751 12.030 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.509 8.101 12.061 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.591 10.404 11.320 1.00 1.00 H new ATOM 0 HE1 TRP A 24 13.158 11.743 9.142 1.00 1.00 H new ATOM 0 HE3 TRP A 24 9.040 8.433 10.277 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.068 11.891 7.225 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.871 9.228 8.233 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.816 10.897 6.731 1.00 1.00 H new ATOM 371 N ALA A 25 10.411 11.261 13.726 1.00 1.00 N ATOM 372 CA ALA A 25 9.285 12.098 14.107 1.00 1.00 C ATOM 373 C ALA A 25 8.877 12.968 12.917 1.00 1.00 C ATOM 374 O ALA A 25 9.731 13.511 12.218 1.00 1.00 O ATOM 375 CB ALA A 25 9.658 12.928 15.337 1.00 1.00 C ATOM 0 H ALA A 25 11.182 11.760 13.283 1.00 1.00 H new ATOM 0 HA ALA A 25 8.425 11.485 14.377 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.814 13.555 15.622 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.911 12.262 16.162 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.516 13.559 15.104 1.00 1.00 H new ATOM 381 N CYS A 26 7.570 13.073 12.722 1.00 1.00 N ATOM 382 CA CYS A 26 7.039 13.869 11.629 1.00 1.00 C ATOM 383 C CYS A 26 7.730 15.233 11.647 1.00 1.00 C ATOM 384 O CYS A 26 7.871 15.879 12.682 1.00 1.00 O ATOM 385 CB CYS A 26 5.517 13.999 11.712 1.00 1.00 C ATOM 386 SG CYS A 26 4.735 14.809 10.270 1.00 1.00 S ATOM 0 H CYS A 26 6.864 12.620 13.302 1.00 1.00 H new ATOM 0 HA CYS A 26 7.245 13.372 10.681 1.00 1.00 H new ATOM 0 HB2 CYS A 26 5.088 13.004 11.829 1.00 1.00 H new ATOM 0 HB3 CYS A 26 5.263 14.563 12.609 1.00 1.00 H new ATOM 0 HG CYS A 26 3.585 15.304 10.621 1.00 1.00 H new ATOM 391 N PRO A 27 8.163 15.662 10.459 1.00 1.00 N ATOM 392 CA PRO A 27 8.841 16.922 10.244 1.00 1.00 C ATOM 393 C PRO A 27 7.844 18.065 10.364 1.00 1.00 C ATOM 394 O PRO A 27 8.245 19.220 10.226 1.00 1.00 O ATOM 395 CB PRO A 27 9.400 16.830 8.826 1.00 1.00 C ATOM 396 CG PRO A 27 8.274 15.953 8.121 1.00 1.00 C ATOM 397 CD PRO A 27 8.013 14.927 9.222 1.00 1.00 C ATOM 0 HA PRO A 27 9.629 17.109 10.973 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.513 17.810 8.361 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.378 16.349 8.797 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.386 16.535 7.874 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.622 15.493 7.196 1.00 1.00 H new ATOM 0 HD2 PRO A 27 7.014 14.500 9.135 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.720 14.099 9.166 1.00 1.00 H new ATOM 405 N VAL A 28 6.586 17.733 10.613 1.00 1.00 N ATOM 406 CA VAL A 28 5.555 18.748 10.745 1.00 1.00 C ATOM 407 C VAL A 28 5.029 18.752 12.182 1.00 1.00 C ATOM 408 O VAL A 28 5.595 19.410 13.053 1.00 1.00 O ATOM 409 CB VAL A 28 4.456 18.516 9.706 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.389 19.609 9.784 1.00 1.00 C ATOM 411 CG2 VAL A 28 5.045 18.423 8.297 1.00 1.00 C ATOM 0 H VAL A 28 6.257 16.774 10.727 1.00 1.00 H new ATOM 0 HA VAL A 28 5.966 19.738 10.547 1.00 1.00 H new ATOM 0 HB VAL A 28 3.976 17.564 9.932 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.620 19.421 9.035 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.938 19.607 10.776 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.848 20.580 9.596 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.243 18.258 7.578 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.562 19.352 8.057 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.750 17.593 8.251 1.00 1.00 H new ATOM 421 N CYS A 29 3.952 18.007 12.385 1.00 1.00 N ATOM 422 CA CYS A 29 3.342 17.916 13.700 1.00 1.00 C ATOM 423 C CYS A 29 4.451 17.681 14.728 1.00 1.00 C ATOM 424 O CYS A 29 4.472 18.316 15.781 1.00 1.00 O ATOM 425 CB CYS A 29 2.273 16.823 13.755 1.00 1.00 C ATOM 426 SG CYS A 29 2.828 15.177 13.177 1.00 1.00 S ATOM 0 H CYS A 29 3.486 17.461 11.660 1.00 1.00 H new ATOM 0 HA CYS A 29 2.826 18.848 13.929 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.919 16.732 14.782 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.421 17.136 13.151 1.00 1.00 H new ATOM 0 HG CYS A 29 1.922 14.662 12.400 1.00 1.00 H new ATOM 431 N GLY A 30 5.347 16.766 14.386 1.00 1.00 N ATOM 432 CA GLY A 30 6.456 16.439 15.266 1.00 1.00 C ATOM 433 C GLY A 30 6.199 15.127 16.009 1.00 1.00 C ATOM 434 O GLY A 30 7.073 14.626 16.713 1.00 1.00 O ATOM 0 H GLY A 30 5.327 16.241 13.512 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.374 16.358 14.684 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.604 17.245 15.985 1.00 1.00 H new ATOM 438 N ALA A 31 4.993 14.607 15.827 1.00 1.00 N ATOM 439 CA ALA A 31 4.609 13.363 16.472 1.00 1.00 C ATOM 440 C ALA A 31 5.562 12.250 16.031 1.00 1.00 C ATOM 441 O ALA A 31 6.281 12.399 15.045 1.00 1.00 O ATOM 442 CB ALA A 31 3.149 13.046 16.140 1.00 1.00 C ATOM 0 H ALA A 31 4.270 15.025 15.242 1.00 1.00 H new ATOM 0 HA ALA A 31 4.685 13.452 17.556 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.860 12.113 16.624 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.511 13.853 16.499 1.00 1.00 H new ATOM 0 HB3 ALA A 31 3.035 12.946 15.061 1.00 1.00 H new ATOM 448 N SER A 32 5.537 11.160 16.784 1.00 1.00 N ATOM 449 CA SER A 32 6.389 10.023 16.484 1.00 1.00 C ATOM 450 C SER A 32 5.827 9.249 15.290 1.00 1.00 C ATOM 451 O SER A 32 4.738 9.551 14.806 1.00 1.00 O ATOM 452 CB SER A 32 6.525 9.101 17.697 1.00 1.00 C ATOM 453 OG SER A 32 5.258 8.670 18.185 1.00 1.00 O ATOM 0 H SER A 32 4.939 11.041 17.602 1.00 1.00 H new ATOM 0 HA SER A 32 7.382 10.397 16.233 1.00 1.00 H new ATOM 0 HB2 SER A 32 7.124 8.232 17.426 1.00 1.00 H new ATOM 0 HB3 SER A 32 7.061 9.622 18.490 1.00 1.00 H new ATOM 0 HG SER A 32 5.388 8.082 18.958 1.00 1.00 H new ATOM 459 N LYS A 33 6.596 8.264 14.849 1.00 1.00 N ATOM 460 CA LYS A 33 6.189 7.444 13.721 1.00 1.00 C ATOM 461 C LYS A 33 5.264 6.330 14.214 1.00 1.00 C ATOM 462 O LYS A 33 5.471 5.160 13.897 1.00 1.00 O ATOM 463 CB LYS A 33 7.414 6.934 12.959 1.00 1.00 C ATOM 464 CG LYS A 33 8.075 5.770 13.701 1.00 1.00 C ATOM 465 CD LYS A 33 9.525 6.102 14.060 1.00 1.00 C ATOM 466 CE LYS A 33 9.933 5.426 15.372 1.00 1.00 C ATOM 467 NZ LYS A 33 10.693 4.185 15.100 1.00 1.00 N ATOM 0 H LYS A 33 7.499 8.015 15.253 1.00 1.00 H new ATOM 0 HA LYS A 33 5.621 8.037 13.004 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.118 6.612 11.961 1.00 1.00 H new ATOM 0 HB3 LYS A 33 8.132 7.744 12.833 1.00 1.00 H new ATOM 0 HG2 LYS A 33 7.514 5.547 14.608 1.00 1.00 H new ATOM 0 HG3 LYS A 33 8.046 4.875 13.080 1.00 1.00 H new ATOM 0 HD2 LYS A 33 10.186 5.775 13.257 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.643 7.182 14.151 1.00 1.00 H new ATOM 0 HE2 LYS A 33 10.540 6.109 15.966 1.00 1.00 H new ATOM 0 HE3 LYS A 33 9.045 5.194 15.960 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 10.962 3.739 16.000 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 10.101 3.529 14.551 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 11.550 4.415 14.557 1.00 1.00 H new ATOM 480 N ASP A 34 4.261 6.733 14.981 1.00 1.00 N ATOM 481 CA ASP A 34 3.302 5.783 15.520 1.00 1.00 C ATOM 482 C ASP A 34 1.934 6.029 14.882 1.00 1.00 C ATOM 483 O ASP A 34 1.316 5.104 14.356 1.00 1.00 O ATOM 484 CB ASP A 34 3.156 5.950 17.034 1.00 1.00 C ATOM 485 CG ASP A 34 2.222 4.941 17.707 1.00 1.00 C ATOM 486 OD1 ASP A 34 2.622 3.808 18.014 1.00 1.00 O ATOM 487 OD2 ASP A 34 1.023 5.364 17.920 1.00 1.00 O ATOM 0 H ASP A 34 4.092 7.704 15.242 1.00 1.00 H new ATOM 0 HA ASP A 34 3.661 4.778 15.301 1.00 1.00 H new ATOM 0 HB2 ASP A 34 4.143 5.870 17.490 1.00 1.00 H new ATOM 0 HB3 ASP A 34 2.790 6.956 17.240 1.00 1.00 H new ATOM 493 N ALA A 35 1.500 7.279 14.950 1.00 1.00 N ATOM 494 CA ALA A 35 0.215 7.657 14.386 1.00 1.00 C ATOM 495 C ALA A 35 0.208 7.341 12.888 1.00 1.00 C ATOM 496 O ALA A 35 -0.853 7.148 12.296 1.00 1.00 O ATOM 497 CB ALA A 35 -0.053 9.135 14.671 1.00 1.00 C ATOM 0 H ALA A 35 2.015 8.043 15.387 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.590 7.085 14.848 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.017 9.418 14.248 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.067 9.301 15.748 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.733 9.741 14.220 1.00 1.00 H new ATOM 503 N PHE A 36 1.404 7.298 12.321 1.00 1.00 N ATOM 504 CA PHE A 36 1.550 7.009 10.904 1.00 1.00 C ATOM 505 C PHE A 36 1.028 5.609 10.573 1.00 1.00 C ATOM 506 O PHE A 36 1.335 4.646 11.275 1.00 1.00 O ATOM 507 CB PHE A 36 3.044 7.072 10.585 1.00 1.00 C ATOM 508 CG PHE A 36 3.589 8.494 10.433 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.936 9.209 11.537 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.726 9.042 9.197 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.443 10.529 11.396 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.232 10.361 9.057 1.00 1.00 C ATOM 513 CZ PHE A 36 4.579 11.076 10.159 1.00 1.00 C ATOM 0 H PHE A 36 2.281 7.458 12.816 1.00 1.00 H new ATOM 0 HA PHE A 36 0.979 7.729 10.317 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.596 6.565 11.377 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.232 6.522 9.663 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.826 8.774 12.519 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.450 8.474 8.321 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.720 11.098 12.271 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.341 10.796 8.075 1.00 1.00 H new ATOM 0 HZ PHE A 36 4.963 12.080 10.052 1.00 1.00 H new ATOM 523 N GLU A 37 0.248 5.539 9.505 1.00 1.00 N ATOM 524 CA GLU A 37 -0.319 4.273 9.072 1.00 1.00 C ATOM 525 C GLU A 37 0.130 3.950 7.646 1.00 1.00 C ATOM 526 O GLU A 37 0.330 4.853 6.835 1.00 1.00 O ATOM 527 CB GLU A 37 -1.846 4.293 9.176 1.00 1.00 C ATOM 528 CG GLU A 37 -2.443 2.960 8.719 1.00 1.00 C ATOM 529 CD GLU A 37 -1.790 1.786 9.452 1.00 1.00 C ATOM 530 OE1 GLU A 37 -1.289 1.958 10.574 1.00 1.00 O ATOM 531 OE2 GLU A 37 -1.816 0.664 8.818 1.00 1.00 O ATOM 0 H GLU A 37 -0.005 6.339 8.926 1.00 1.00 H new ATOM 0 HA GLU A 37 0.047 3.488 9.733 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -2.142 4.494 10.206 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.245 5.103 8.566 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -3.517 2.956 8.904 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -2.304 2.845 7.644 1.00 1.00 H new ATOM 539 N LYS A 38 0.275 2.659 7.384 1.00 1.00 N ATOM 540 CA LYS A 38 0.697 2.206 6.070 1.00 1.00 C ATOM 541 C LYS A 38 -0.534 2.013 5.182 1.00 1.00 C ATOM 542 O LYS A 38 -1.201 0.982 5.255 1.00 1.00 O ATOM 543 CB LYS A 38 1.571 0.955 6.189 1.00 1.00 C ATOM 544 CG LYS A 38 2.547 0.854 5.016 1.00 1.00 C ATOM 545 CD LYS A 38 1.951 0.027 3.875 1.00 1.00 C ATOM 546 CE LYS A 38 2.564 -1.374 3.835 1.00 1.00 C ATOM 547 NZ LYS A 38 1.531 -2.399 4.103 1.00 1.00 N ATOM 0 H LYS A 38 0.108 1.913 8.059 1.00 1.00 H new ATOM 0 HA LYS A 38 1.322 2.959 5.591 1.00 1.00 H new ATOM 0 HB2 LYS A 38 2.126 0.983 7.127 1.00 1.00 H new ATOM 0 HB3 LYS A 38 0.939 0.067 6.218 1.00 1.00 H new ATOM 0 HG2 LYS A 38 2.793 1.853 4.656 1.00 1.00 H new ATOM 0 HG3 LYS A 38 3.479 0.398 5.352 1.00 1.00 H new ATOM 0 HD2 LYS A 38 0.871 -0.048 4.001 1.00 1.00 H new ATOM 0 HD3 LYS A 38 2.126 0.532 2.925 1.00 1.00 H new ATOM 0 HE2 LYS A 38 3.017 -1.552 2.859 1.00 1.00 H new ATOM 0 HE3 LYS A 38 3.361 -1.450 4.575 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 1.964 -3.344 4.072 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 1.118 -2.238 5.044 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 0.784 -2.336 3.382 1.00 1.00 H new ATOM 560 N GLN A 39 -0.797 3.021 4.364 1.00 1.00 N ATOM 561 CA GLN A 39 -1.937 2.976 3.463 1.00 1.00 C ATOM 562 C GLN A 39 -1.567 3.583 2.108 1.00 1.00 C ATOM 563 O GLN A 39 -1.992 3.089 1.066 1.00 1.00 O ATOM 564 CB GLN A 39 -3.146 3.689 4.072 1.00 1.00 C ATOM 565 CG GLN A 39 -4.106 2.686 4.716 1.00 1.00 C ATOM 566 CD GLN A 39 -4.816 1.845 3.651 1.00 1.00 C ATOM 567 OE1 GLN A 39 -4.234 0.980 3.017 1.00 1.00 O ATOM 568 NE2 GLN A 39 -6.101 2.147 3.491 1.00 1.00 N ATOM 0 H GLN A 39 -0.241 3.874 4.306 1.00 1.00 H new ATOM 0 HA GLN A 39 -2.212 1.933 3.309 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.810 4.408 4.819 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -3.668 4.253 3.299 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -3.555 2.033 5.393 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.844 3.218 5.317 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -6.526 2.883 4.055 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -6.662 1.643 2.804 1.00 1.00 H new TER 577 GLN A 39