USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 1 MET CE :methyl -155:sc= 0 (180deg=-0.692) USER MOD Single : A 1 MET N :NH3+ 171:sc= -0.665 (180deg=-0.949) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 123:sc= 1.58 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 98:sc= 1.23 USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= -0.0579 (180deg=-0.664) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.823 5.262 -1.897 1.00 1.00 N ATOM 2 CA MET A 1 13.955 5.971 -2.880 1.00 1.00 C ATOM 3 C MET A 1 12.783 6.625 -2.145 1.00 1.00 C ATOM 4 O MET A 1 11.952 7.293 -2.759 1.00 1.00 O ATOM 5 CB MET A 1 13.472 4.979 -3.970 1.00 1.00 C ATOM 6 CG MET A 1 12.817 3.712 -3.357 1.00 1.00 C ATOM 7 SD MET A 1 11.154 4.098 -2.732 1.00 1.00 S ATOM 8 CE MET A 1 10.216 3.800 -4.257 1.00 1.00 C ATOM 0 H1 MET A 1 15.530 4.693 -2.405 1.00 1.00 H new ATOM 0 H2 MET A 1 15.307 5.959 -1.295 1.00 1.00 H new ATOM 0 H3 MET A 1 14.239 4.639 -1.304 1.00 1.00 H new ATOM 0 HA MET A 1 14.521 6.757 -3.379 1.00 1.00 H new ATOM 0 HB2 MET A 1 12.755 5.478 -4.622 1.00 1.00 H new ATOM 0 HB3 MET A 1 14.317 4.685 -4.592 1.00 1.00 H new ATOM 0 HG2 MET A 1 12.756 2.926 -4.110 1.00 1.00 H new ATOM 0 HG3 MET A 1 13.438 3.330 -2.546 1.00 1.00 H new ATOM 0 HE1 MET A 1 9.293 4.379 -4.235 1.00 1.00 H new ATOM 0 HE2 MET A 1 10.814 4.103 -5.117 1.00 1.00 H new ATOM 0 HE3 MET A 1 9.977 2.739 -4.336 1.00 1.00 H new ATOM 20 N LYS A 2 12.753 6.435 -0.825 1.00 1.00 N ATOM 21 CA LYS A 2 11.717 7.010 0.042 1.00 1.00 C ATOM 22 C LYS A 2 10.296 6.595 -0.384 1.00 1.00 C ATOM 23 O LYS A 2 9.990 6.468 -1.568 1.00 1.00 O ATOM 24 CB LYS A 2 11.832 8.543 0.054 1.00 1.00 C ATOM 25 CG LYS A 2 13.202 8.964 0.613 1.00 1.00 C ATOM 26 CD LYS A 2 13.313 10.496 0.604 1.00 1.00 C ATOM 27 CE LYS A 2 14.671 10.932 1.161 1.00 1.00 C ATOM 28 NZ LYS A 2 14.742 12.421 1.152 1.00 1.00 N ATOM 0 H LYS A 2 13.446 5.878 -0.324 1.00 1.00 H new ATOM 0 HA LYS A 2 11.883 6.618 1.045 1.00 1.00 H new ATOM 0 HB2 LYS A 2 11.707 8.933 -0.956 1.00 1.00 H new ATOM 0 HB3 LYS A 2 11.035 8.971 0.662 1.00 1.00 H new ATOM 0 HG2 LYS A 2 13.324 8.586 1.628 1.00 1.00 H new ATOM 0 HG3 LYS A 2 14.001 8.528 0.013 1.00 1.00 H new ATOM 0 HD2 LYS A 2 13.192 10.871 -0.412 1.00 1.00 H new ATOM 0 HD3 LYS A 2 12.511 10.929 1.201 1.00 1.00 H new ATOM 0 HE2 LYS A 2 14.801 10.555 2.175 1.00 1.00 H new ATOM 0 HE3 LYS A 2 15.477 10.513 0.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 15.662 12.727 1.529 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 14.635 12.768 0.177 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 13.979 12.808 1.743 1.00 1.00 H new ATOM 42 N PHE A 3 9.430 6.380 0.616 1.00 1.00 N ATOM 43 CA PHE A 3 8.038 5.975 0.376 1.00 1.00 C ATOM 44 C PHE A 3 7.192 7.125 -0.188 1.00 1.00 C ATOM 45 O PHE A 3 6.287 6.893 -0.991 1.00 1.00 O ATOM 46 CB PHE A 3 7.408 5.466 1.683 1.00 1.00 C ATOM 47 CG PHE A 3 8.249 4.312 2.227 1.00 1.00 C ATOM 48 CD1 PHE A 3 8.150 3.038 1.641 1.00 1.00 C ATOM 49 CD2 PHE A 3 9.135 4.511 3.305 1.00 1.00 C ATOM 50 CE1 PHE A 3 8.929 1.979 2.123 1.00 1.00 C ATOM 51 CE2 PHE A 3 9.907 3.447 3.785 1.00 1.00 C ATOM 52 CZ PHE A 3 9.805 2.184 3.195 1.00 1.00 C ATOM 0 H PHE A 3 9.670 6.480 1.602 1.00 1.00 H new ATOM 0 HA PHE A 3 8.054 5.177 -0.367 1.00 1.00 H new ATOM 0 HB2 PHE A 3 7.357 6.272 2.415 1.00 1.00 H new ATOM 0 HB3 PHE A 3 6.385 5.134 1.503 1.00 1.00 H new ATOM 0 HD1 PHE A 3 7.471 2.876 0.817 1.00 1.00 H new ATOM 0 HD2 PHE A 3 9.218 5.486 3.761 1.00 1.00 H new ATOM 0 HE1 PHE A 3 8.854 1.003 1.667 1.00 1.00 H new ATOM 0 HE2 PHE A 3 10.583 3.602 4.613 1.00 1.00 H new ATOM 0 HZ PHE A 3 10.403 1.365 3.567 1.00 1.00 H new ATOM 62 N TYR A 4 7.460 8.365 0.243 1.00 1.00 N ATOM 63 CA TYR A 4 6.674 9.527 -0.230 1.00 1.00 C ATOM 64 C TYR A 4 6.572 9.538 -1.769 1.00 1.00 C ATOM 65 O TYR A 4 5.722 10.213 -2.347 1.00 1.00 O ATOM 66 CB TYR A 4 7.270 10.866 0.356 1.00 1.00 C ATOM 67 CG TYR A 4 8.106 11.655 -0.670 1.00 1.00 C ATOM 68 CD1 TYR A 4 7.458 12.429 -1.647 1.00 1.00 C ATOM 69 CD2 TYR A 4 9.511 11.617 -0.640 1.00 1.00 C ATOM 70 CE1 TYR A 4 8.204 13.152 -2.583 1.00 1.00 C ATOM 71 CE2 TYR A 4 10.255 12.344 -1.581 1.00 1.00 C ATOM 72 CZ TYR A 4 9.601 13.109 -2.552 1.00 1.00 C ATOM 73 OH TYR A 4 10.331 13.823 -3.480 1.00 1.00 O ATOM 0 H TYR A 4 8.200 8.594 0.906 1.00 1.00 H new ATOM 0 HA TYR A 4 5.653 9.442 0.142 1.00 1.00 H new ATOM 0 HB2 TYR A 4 6.454 11.495 0.712 1.00 1.00 H new ATOM 0 HB3 TYR A 4 7.892 10.632 1.220 1.00 1.00 H new ATOM 0 HD1 TYR A 4 6.379 12.466 -1.675 1.00 1.00 H new ATOM 0 HD2 TYR A 4 10.018 11.027 0.109 1.00 1.00 H new ATOM 0 HE1 TYR A 4 7.700 13.745 -3.332 1.00 1.00 H new ATOM 0 HE2 TYR A 4 11.334 12.313 -1.556 1.00 1.00 H new ATOM 0 HH TYR A 4 11.288 13.686 -3.319 1.00 1.00 H new ATOM 83 N THR A 5 7.439 8.763 -2.408 1.00 1.00 N ATOM 84 CA THR A 5 7.455 8.653 -3.862 1.00 1.00 C ATOM 85 C THR A 5 6.120 8.084 -4.360 1.00 1.00 C ATOM 86 O THR A 5 5.542 8.591 -5.320 1.00 1.00 O ATOM 87 CB THR A 5 8.620 7.734 -4.270 1.00 1.00 C ATOM 88 OG1 THR A 5 9.834 8.311 -3.809 1.00 1.00 O ATOM 89 CG2 THR A 5 8.696 7.576 -5.799 1.00 1.00 C ATOM 0 H THR A 5 8.146 8.197 -1.938 1.00 1.00 H new ATOM 0 HA THR A 5 7.592 9.637 -4.311 1.00 1.00 H new ATOM 0 HB THR A 5 8.460 6.750 -3.829 1.00 1.00 H new ATOM 0 HG1 THR A 5 10.300 7.673 -3.229 1.00 1.00 H new ATOM 0 HG21 THR A 5 9.529 6.921 -6.056 1.00 1.00 H new ATOM 0 HG22 THR A 5 7.766 7.142 -6.167 1.00 1.00 H new ATOM 0 HG23 THR A 5 8.847 8.553 -6.259 1.00 1.00 H new ATOM 97 N ILE A 6 5.629 7.031 -3.692 1.00 1.00 N ATOM 98 CA ILE A 6 4.353 6.416 -4.080 1.00 1.00 C ATOM 99 C ILE A 6 3.228 7.436 -3.892 1.00 1.00 C ATOM 100 O ILE A 6 2.356 7.574 -4.749 1.00 1.00 O ATOM 101 CB ILE A 6 4.080 5.124 -3.244 1.00 1.00 C ATOM 102 CG1 ILE A 6 5.074 4.000 -3.658 1.00 1.00 C ATOM 103 CG2 ILE A 6 2.627 4.607 -3.474 1.00 1.00 C ATOM 104 CD1 ILE A 6 6.532 4.371 -3.356 1.00 1.00 C ATOM 0 H ILE A 6 6.088 6.593 -2.893 1.00 1.00 H new ATOM 0 HA ILE A 6 4.400 6.122 -5.129 1.00 1.00 H new ATOM 0 HB ILE A 6 4.212 5.376 -2.192 1.00 1.00 H new ATOM 0 HG12 ILE A 6 4.819 3.080 -3.131 1.00 1.00 H new ATOM 0 HG13 ILE A 6 4.966 3.797 -4.724 1.00 1.00 H new ATOM 0 HG21 ILE A 6 2.463 3.707 -2.881 1.00 1.00 H new ATOM 0 HG22 ILE A 6 1.915 5.375 -3.172 1.00 1.00 H new ATOM 0 HG23 ILE A 6 2.486 4.376 -4.530 1.00 1.00 H new ATOM 0 HD11 ILE A 6 7.186 3.555 -3.663 1.00 1.00 H new ATOM 0 HD12 ILE A 6 6.798 5.275 -3.904 1.00 1.00 H new ATOM 0 HD13 ILE A 6 6.649 4.547 -2.287 1.00 1.00 H new ATOM 116 N LYS A 7 3.257 8.154 -2.769 1.00 1.00 N ATOM 117 CA LYS A 7 2.232 9.158 -2.490 1.00 1.00 C ATOM 118 C LYS A 7 2.156 10.180 -3.622 1.00 1.00 C ATOM 119 O LYS A 7 1.077 10.460 -4.145 1.00 1.00 O ATOM 120 CB LYS A 7 2.558 9.860 -1.150 1.00 1.00 C ATOM 121 CG LYS A 7 1.541 10.982 -0.846 1.00 1.00 C ATOM 122 CD LYS A 7 1.805 11.575 0.547 1.00 1.00 C ATOM 123 CE LYS A 7 0.798 12.700 0.826 1.00 1.00 C ATOM 124 NZ LYS A 7 1.033 13.262 2.186 1.00 1.00 N ATOM 0 H LYS A 7 3.970 8.061 -2.046 1.00 1.00 H new ATOM 0 HA LYS A 7 1.262 8.667 -2.415 1.00 1.00 H new ATOM 0 HB2 LYS A 7 2.549 9.129 -0.342 1.00 1.00 H new ATOM 0 HB3 LYS A 7 3.564 10.278 -1.191 1.00 1.00 H new ATOM 0 HG2 LYS A 7 1.614 11.764 -1.602 1.00 1.00 H new ATOM 0 HG3 LYS A 7 0.527 10.586 -0.894 1.00 1.00 H new ATOM 0 HD2 LYS A 7 1.718 10.798 1.307 1.00 1.00 H new ATOM 0 HD3 LYS A 7 2.823 11.962 0.602 1.00 1.00 H new ATOM 0 HE2 LYS A 7 0.898 13.485 0.076 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -0.220 12.316 0.752 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 0.349 14.023 2.370 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 0.916 12.512 2.897 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 1.999 13.644 2.242 1.00 1.00 H new ATOM 138 N LEU A 8 3.304 10.729 -3.991 1.00 1.00 N ATOM 139 CA LEU A 8 3.360 11.718 -5.059 1.00 1.00 C ATOM 140 C LEU A 8 2.956 11.081 -6.380 1.00 1.00 C ATOM 141 O LEU A 8 2.259 11.676 -7.191 1.00 1.00 O ATOM 142 CB LEU A 8 4.793 12.314 -5.173 1.00 1.00 C ATOM 143 CG LEU A 8 4.768 13.684 -5.945 1.00 1.00 C ATOM 144 CD1 LEU A 8 4.403 14.855 -4.993 1.00 1.00 C ATOM 145 CD2 LEU A 8 6.143 13.979 -6.580 1.00 1.00 C ATOM 0 H LEU A 8 4.206 10.508 -3.569 1.00 1.00 H new ATOM 0 HA LEU A 8 2.665 12.524 -4.824 1.00 1.00 H new ATOM 0 HB2 LEU A 8 5.211 12.460 -4.177 1.00 1.00 H new ATOM 0 HB3 LEU A 8 5.444 11.611 -5.692 1.00 1.00 H new ATOM 0 HG LEU A 8 4.011 13.600 -6.725 1.00 1.00 H new ATOM 0 HD11 LEU A 8 4.393 15.790 -5.553 1.00 1.00 H new ATOM 0 HD12 LEU A 8 3.417 14.680 -4.562 1.00 1.00 H new ATOM 0 HD13 LEU A 8 5.142 14.919 -4.194 1.00 1.00 H new ATOM 0 HD21 LEU A 8 6.103 14.931 -7.109 1.00 1.00 H new ATOM 0 HD22 LEU A 8 6.901 14.030 -5.799 1.00 1.00 H new ATOM 0 HD23 LEU A 8 6.398 13.185 -7.282 1.00 1.00 H new ATOM 157 N ALA A 9 3.437 9.871 -6.602 1.00 1.00 N ATOM 158 CA ALA A 9 3.156 9.165 -7.848 1.00 1.00 C ATOM 159 C ALA A 9 1.647 9.087 -8.107 1.00 1.00 C ATOM 160 O ALA A 9 1.192 9.288 -9.228 1.00 1.00 O ATOM 161 CB ALA A 9 3.754 7.758 -7.808 1.00 1.00 C ATOM 0 H ALA A 9 4.021 9.356 -5.943 1.00 1.00 H new ATOM 0 HA ALA A 9 3.616 9.724 -8.663 1.00 1.00 H new ATOM 0 HB1 ALA A 9 3.536 7.243 -8.744 1.00 1.00 H new ATOM 0 HB2 ALA A 9 4.834 7.825 -7.673 1.00 1.00 H new ATOM 0 HB3 ALA A 9 3.319 7.201 -6.978 1.00 1.00 H new ATOM 167 N LYS A 10 0.884 8.817 -7.050 1.00 1.00 N ATOM 168 CA LYS A 10 -0.577 8.747 -7.152 1.00 1.00 C ATOM 169 C LYS A 10 -1.143 10.125 -7.489 1.00 1.00 C ATOM 170 O LYS A 10 -2.017 10.257 -8.346 1.00 1.00 O ATOM 171 CB LYS A 10 -1.160 8.235 -5.814 1.00 1.00 C ATOM 172 CG LYS A 10 -0.853 6.723 -5.614 1.00 1.00 C ATOM 173 CD LYS A 10 -1.635 6.146 -4.409 1.00 1.00 C ATOM 174 CE LYS A 10 -1.171 6.772 -3.081 1.00 1.00 C ATOM 175 NZ LYS A 10 -1.764 6.011 -1.944 1.00 1.00 N ATOM 0 H LYS A 10 1.250 8.643 -6.114 1.00 1.00 H new ATOM 0 HA LYS A 10 -0.855 8.057 -7.948 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -0.739 8.808 -4.987 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -2.238 8.396 -5.798 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -1.116 6.173 -6.518 1.00 1.00 H new ATOM 0 HG3 LYS A 10 0.217 6.584 -5.456 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -2.701 6.328 -4.545 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -1.499 5.065 -4.370 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -0.083 6.754 -3.018 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -1.476 7.817 -3.032 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -1.453 6.431 -1.045 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -2.802 6.050 -2.004 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.452 5.020 -1.989 1.00 1.00 H new ATOM 189 N PHE A 11 -0.629 11.148 -6.817 1.00 1.00 N ATOM 190 CA PHE A 11 -1.077 12.524 -7.056 1.00 1.00 C ATOM 191 C PHE A 11 -0.887 12.869 -8.531 1.00 1.00 C ATOM 192 O PHE A 11 -1.813 13.320 -9.204 1.00 1.00 O ATOM 193 CB PHE A 11 -0.254 13.477 -6.175 1.00 1.00 C ATOM 194 CG PHE A 11 -0.703 14.927 -6.344 1.00 1.00 C ATOM 195 CD1 PHE A 11 -1.971 15.317 -5.880 1.00 1.00 C ATOM 196 CD2 PHE A 11 0.149 15.893 -6.934 1.00 1.00 C ATOM 197 CE1 PHE A 11 -2.382 16.652 -5.996 1.00 1.00 C ATOM 198 CE2 PHE A 11 -0.273 17.222 -7.050 1.00 1.00 C ATOM 199 CZ PHE A 11 -1.535 17.601 -6.582 1.00 1.00 C ATOM 0 H PHE A 11 0.095 11.057 -6.105 1.00 1.00 H new ATOM 0 HA PHE A 11 -2.133 12.625 -6.805 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -0.353 13.184 -5.130 1.00 1.00 H new ATOM 0 HB3 PHE A 11 0.802 13.390 -6.432 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -2.630 14.587 -5.433 1.00 1.00 H new ATOM 0 HD2 PHE A 11 1.125 15.603 -7.295 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -3.354 16.950 -5.633 1.00 1.00 H new ATOM 0 HE2 PHE A 11 0.377 17.956 -7.502 1.00 1.00 H new ATOM 0 HZ PHE A 11 -1.857 18.628 -6.673 1.00 1.00 H new ATOM 209 N LEU A 12 0.314 12.599 -9.019 1.00 1.00 N ATOM 210 CA LEU A 12 0.651 12.819 -10.426 1.00 1.00 C ATOM 211 C LEU A 12 -0.144 11.842 -11.290 1.00 1.00 C ATOM 212 O LEU A 12 -0.585 12.175 -12.382 1.00 1.00 O ATOM 213 CB LEU A 12 2.154 12.573 -10.643 1.00 1.00 C ATOM 214 CG LEU A 12 3.006 13.549 -9.789 1.00 1.00 C ATOM 215 CD1 LEU A 12 4.493 13.156 -9.902 1.00 1.00 C ATOM 216 CD2 LEU A 12 2.812 15.025 -10.239 1.00 1.00 C ATOM 0 H LEU A 12 1.080 12.224 -8.460 1.00 1.00 H new ATOM 0 HA LEU A 12 0.407 13.845 -10.701 1.00 1.00 H new ATOM 0 HB2 LEU A 12 2.400 11.544 -10.380 1.00 1.00 H new ATOM 0 HB3 LEU A 12 2.398 12.699 -11.698 1.00 1.00 H new ATOM 0 HG LEU A 12 2.676 13.475 -8.753 1.00 1.00 H new ATOM 0 HD11 LEU A 12 5.096 13.839 -9.304 1.00 1.00 H new ATOM 0 HD12 LEU A 12 4.629 12.138 -9.538 1.00 1.00 H new ATOM 0 HD13 LEU A 12 4.806 13.213 -10.944 1.00 1.00 H new ATOM 0 HD21 LEU A 12 3.425 15.678 -9.618 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.112 15.130 -11.282 1.00 1.00 H new ATOM 0 HD23 LEU A 12 1.763 15.303 -10.133 1.00 1.00 H new ATOM 228 N GLY A 13 -0.283 10.620 -10.786 1.00 1.00 N ATOM 229 CA GLY A 13 -0.987 9.558 -11.499 1.00 1.00 C ATOM 230 C GLY A 13 -2.440 9.921 -11.771 1.00 1.00 C ATOM 231 O GLY A 13 -3.101 9.300 -12.602 1.00 1.00 O ATOM 0 H GLY A 13 0.086 10.338 -9.878 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.480 9.357 -12.443 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.946 8.639 -10.914 1.00 1.00 H new ATOM 235 N GLY A 14 -2.932 10.940 -11.076 1.00 1.00 N ATOM 236 CA GLY A 14 -4.311 11.417 -11.274 1.00 1.00 C ATOM 237 C GLY A 14 -4.301 12.534 -12.313 1.00 1.00 C ATOM 238 O GLY A 14 -5.123 12.569 -13.228 1.00 1.00 O ATOM 0 H GLY A 14 -2.405 11.455 -10.371 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -4.949 10.598 -11.606 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -4.723 11.781 -10.333 1.00 1.00 H new ATOM 242 N ILE A 15 -3.339 13.436 -12.147 1.00 1.00 N ATOM 243 CA ILE A 15 -3.147 14.586 -13.033 1.00 1.00 C ATOM 244 C ILE A 15 -2.600 14.145 -14.384 1.00 1.00 C ATOM 245 O ILE A 15 -2.855 14.793 -15.398 1.00 1.00 O ATOM 246 CB ILE A 15 -2.158 15.569 -12.359 1.00 1.00 C ATOM 247 CG1 ILE A 15 -2.706 15.987 -10.964 1.00 1.00 C ATOM 248 CG2 ILE A 15 -1.959 16.828 -13.242 1.00 1.00 C ATOM 249 CD1 ILE A 15 -1.619 16.716 -10.168 1.00 1.00 C ATOM 0 H ILE A 15 -2.662 13.391 -11.386 1.00 1.00 H new ATOM 0 HA ILE A 15 -4.107 15.074 -13.203 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.196 15.071 -12.238 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -3.575 16.634 -11.085 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -3.039 15.105 -10.416 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.261 17.508 -12.754 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.559 16.533 -14.212 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -2.917 17.329 -13.382 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -2.013 17.004 -9.193 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -0.763 16.055 -10.032 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -1.307 17.608 -10.711 1.00 1.00 H new ATOM 261 N VAL A 16 -1.823 13.059 -14.410 1.00 1.00 N ATOM 262 CA VAL A 16 -1.238 12.601 -15.673 1.00 1.00 C ATOM 263 C VAL A 16 -2.356 12.395 -16.701 1.00 1.00 C ATOM 264 O VAL A 16 -2.245 12.785 -17.857 1.00 1.00 O ATOM 265 CB VAL A 16 -0.432 11.287 -15.457 1.00 1.00 C ATOM 266 CG1 VAL A 16 -1.376 10.097 -15.169 1.00 1.00 C ATOM 267 CG2 VAL A 16 0.408 10.980 -16.711 1.00 1.00 C ATOM 0 H VAL A 16 -1.589 12.493 -13.594 1.00 1.00 H new ATOM 0 HA VAL A 16 -0.546 13.356 -16.047 1.00 1.00 H new ATOM 0 HB VAL A 16 0.222 11.427 -14.597 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.786 9.192 -15.022 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.956 10.302 -14.269 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -2.052 9.957 -16.012 1.00 1.00 H new ATOM 0 HG21 VAL A 16 0.971 10.059 -16.556 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -0.252 10.861 -17.571 1.00 1.00 H new ATOM 0 HG23 VAL A 16 1.100 11.802 -16.895 1.00 1.00 H new ATOM 277 N ARG A 17 -3.442 11.789 -16.236 1.00 1.00 N ATOM 278 CA ARG A 17 -4.607 11.540 -17.072 1.00 1.00 C ATOM 279 C ARG A 17 -5.230 12.892 -17.476 1.00 1.00 C ATOM 280 O ARG A 17 -5.645 13.094 -18.617 1.00 1.00 O ATOM 281 CB ARG A 17 -5.619 10.663 -16.267 1.00 1.00 C ATOM 282 CG ARG A 17 -6.494 9.778 -17.196 1.00 1.00 C ATOM 283 CD ARG A 17 -7.198 10.625 -18.278 1.00 1.00 C ATOM 284 NE ARG A 17 -8.295 9.859 -18.886 1.00 1.00 N ATOM 285 CZ ARG A 17 -8.070 8.867 -19.756 1.00 1.00 C ATOM 286 NH1 ARG A 17 -6.848 8.555 -20.097 1.00 1.00 N ATOM 287 NH2 ARG A 17 -9.077 8.212 -20.266 1.00 1.00 N ATOM 0 H ARG A 17 -3.539 11.459 -15.276 1.00 1.00 H new ATOM 0 HA ARG A 17 -4.331 11.006 -17.981 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -5.073 10.027 -15.571 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -6.263 11.309 -15.671 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -5.871 9.021 -17.672 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -7.240 9.250 -16.602 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -7.586 11.543 -17.837 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -6.481 10.919 -19.045 1.00 1.00 H new ATOM 0 HE ARG A 17 -9.257 10.090 -18.638 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -6.061 9.068 -19.700 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -6.681 7.798 -20.760 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -10.031 8.457 -20.001 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -8.910 7.455 -20.929 1.00 1.00 H new ATOM 301 N ALA A 18 -5.293 13.817 -16.514 1.00 1.00 N ATOM 302 CA ALA A 18 -5.875 15.138 -16.760 1.00 1.00 C ATOM 303 C ALA A 18 -5.150 15.870 -17.895 1.00 1.00 C ATOM 304 O ALA A 18 -5.780 16.547 -18.707 1.00 1.00 O ATOM 305 CB ALA A 18 -5.824 15.989 -15.478 1.00 1.00 C ATOM 0 H ALA A 18 -4.950 13.676 -15.564 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.913 14.991 -17.059 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.260 16.969 -15.674 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.388 15.492 -14.689 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -4.788 16.109 -15.162 1.00 1.00 H new ATOM 311 N MET A 19 -3.826 15.739 -17.939 1.00 1.00 N ATOM 312 CA MET A 19 -3.024 16.395 -18.959 1.00 1.00 C ATOM 313 C MET A 19 -3.400 15.906 -20.357 1.00 1.00 C ATOM 314 O MET A 19 -3.759 16.700 -21.224 1.00 1.00 O ATOM 315 CB MET A 19 -1.550 16.065 -18.683 1.00 1.00 C ATOM 316 CG MET A 19 -1.028 16.855 -17.475 1.00 1.00 C ATOM 317 SD MET A 19 0.702 16.409 -17.171 1.00 1.00 S ATOM 318 CE MET A 19 1.097 17.771 -16.048 1.00 1.00 C ATOM 0 H MET A 19 -3.288 15.181 -17.276 1.00 1.00 H new ATOM 0 HA MET A 19 -3.201 17.470 -18.922 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.441 14.996 -18.498 1.00 1.00 H new ATOM 0 HB3 MET A 19 -0.950 16.299 -19.562 1.00 1.00 H new ATOM 0 HG2 MET A 19 -1.112 17.926 -17.662 1.00 1.00 H new ATOM 0 HG3 MET A 19 -1.632 16.637 -16.594 1.00 1.00 H new ATOM 0 HE1 MET A 19 2.137 17.691 -15.730 1.00 1.00 H new ATOM 0 HE2 MET A 19 0.947 18.721 -16.561 1.00 1.00 H new ATOM 0 HE3 MET A 19 0.446 17.723 -15.175 1.00 1.00 H new ATOM 328 N LEU A 20 -3.325 14.597 -20.561 1.00 1.00 N ATOM 329 CA LEU A 20 -3.667 14.009 -21.859 1.00 1.00 C ATOM 330 C LEU A 20 -5.131 14.311 -22.176 1.00 1.00 C ATOM 331 O LEU A 20 -5.479 14.658 -23.305 1.00 1.00 O ATOM 332 CB LEU A 20 -3.435 12.472 -21.818 1.00 1.00 C ATOM 333 CG LEU A 20 -1.956 12.105 -22.117 1.00 1.00 C ATOM 334 CD1 LEU A 20 -1.009 12.789 -21.110 1.00 1.00 C ATOM 335 CD2 LEU A 20 -1.788 10.577 -22.025 1.00 1.00 C ATOM 0 H LEU A 20 -3.033 13.923 -19.853 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.033 14.438 -22.635 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -3.714 12.088 -20.837 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -4.085 11.987 -22.546 1.00 1.00 H new ATOM 0 HG LEU A 20 -1.702 12.451 -23.119 1.00 1.00 H new ATOM 0 HD11 LEU A 20 0.022 12.518 -21.338 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -1.124 13.871 -21.180 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -1.255 12.462 -20.100 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -0.752 10.312 -22.234 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -2.054 10.241 -21.022 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.440 10.095 -22.753 1.00 1.00 H new ATOM 347 N GLY A 21 -5.969 14.190 -21.157 1.00 1.00 N ATOM 348 CA GLY A 21 -7.397 14.461 -21.311 1.00 1.00 C ATOM 349 C GLY A 21 -7.613 15.928 -21.645 1.00 1.00 C ATOM 350 O GLY A 21 -8.561 16.291 -22.340 1.00 1.00 O ATOM 0 H GLY A 21 -5.690 13.907 -20.217 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -7.812 13.835 -22.101 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -7.925 14.207 -20.392 1.00 1.00 H new ATOM 354 N SER A 22 -6.716 16.771 -21.132 1.00 1.00 N ATOM 355 CA SER A 22 -6.785 18.221 -21.359 1.00 1.00 C ATOM 356 C SER A 22 -6.093 18.603 -22.670 1.00 1.00 C ATOM 357 O SER A 22 -6.452 19.597 -23.301 1.00 1.00 O ATOM 358 CB SER A 22 -6.119 18.946 -20.178 1.00 1.00 C ATOM 359 OG SER A 22 -6.908 18.754 -19.011 1.00 1.00 O ATOM 0 H SER A 22 -5.929 16.476 -20.554 1.00 1.00 H new ATOM 0 HA SER A 22 -7.831 18.519 -21.433 1.00 1.00 H new ATOM 0 HB2 SER A 22 -5.112 18.560 -20.019 1.00 1.00 H new ATOM 0 HB3 SER A 22 -6.022 20.010 -20.396 1.00 1.00 H new ATOM 0 HG SER A 22 -6.533 18.021 -18.480 1.00 1.00 H new ATOM 365 N PHE A 23 -5.095 17.816 -23.068 1.00 1.00 N ATOM 366 CA PHE A 23 -4.354 18.095 -24.298 1.00 1.00 C ATOM 367 C PHE A 23 -5.279 18.076 -25.517 1.00 1.00 C ATOM 368 O PHE A 23 -5.210 18.963 -26.366 1.00 1.00 O ATOM 369 CB PHE A 23 -3.226 17.059 -24.479 1.00 1.00 C ATOM 370 CG PHE A 23 -2.352 17.443 -25.677 1.00 1.00 C ATOM 371 CD1 PHE A 23 -1.333 18.397 -25.521 1.00 1.00 C ATOM 372 CD2 PHE A 23 -2.567 16.861 -26.940 1.00 1.00 C ATOM 373 CE1 PHE A 23 -0.538 18.763 -26.613 1.00 1.00 C ATOM 374 CE2 PHE A 23 -1.767 17.229 -28.029 1.00 1.00 C ATOM 375 CZ PHE A 23 -0.753 18.179 -27.865 1.00 1.00 C ATOM 0 H PHE A 23 -4.782 16.987 -22.562 1.00 1.00 H new ATOM 0 HA PHE A 23 -3.921 19.092 -24.215 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -2.618 17.009 -23.576 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -3.652 16.067 -24.632 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -1.162 18.850 -24.555 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -3.350 16.129 -27.070 1.00 1.00 H new ATOM 0 HE1 PHE A 23 0.243 19.498 -26.488 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -1.933 16.779 -28.997 1.00 1.00 H new ATOM 0 HZ PHE A 23 -0.136 18.461 -28.706 1.00 1.00 H new ATOM 385 N ARG A 24 -6.136 17.058 -25.602 1.00 1.00 N ATOM 386 CA ARG A 24 -7.062 16.938 -26.729 1.00 1.00 C ATOM 387 C ARG A 24 -8.054 18.103 -26.720 1.00 1.00 C ATOM 388 O ARG A 24 -9.209 17.951 -26.323 1.00 1.00 O ATOM 389 CB ARG A 24 -7.818 15.599 -26.635 1.00 1.00 C ATOM 390 CG ARG A 24 -6.831 14.431 -26.797 1.00 1.00 C ATOM 391 CD ARG A 24 -7.576 13.094 -26.693 1.00 1.00 C ATOM 392 NE ARG A 24 -6.626 11.984 -26.808 1.00 1.00 N ATOM 393 CZ ARG A 24 -7.025 10.721 -26.985 1.00 1.00 C ATOM 394 NH1 ARG A 24 -8.298 10.429 -27.040 1.00 1.00 N ATOM 395 NH2 ARG A 24 -6.135 9.773 -27.091 1.00 1.00 N ATOM 0 H ARG A 24 -6.209 16.311 -24.911 1.00 1.00 H new ATOM 0 HA ARG A 24 -6.498 16.967 -27.661 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -8.328 15.526 -25.675 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -8.585 15.549 -27.408 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -6.327 14.501 -27.761 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -6.060 14.487 -26.029 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -8.104 13.035 -25.741 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -8.327 13.024 -27.480 1.00 1.00 H new ATOM 0 HE ARG A 24 -5.627 12.182 -26.751 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -8.995 11.168 -26.948 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -8.594 9.462 -27.175 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -5.142 9.998 -27.039 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -6.433 8.807 -27.226 1.00 1.00 H new ATOM 409 N LYS A 25 -7.588 19.267 -27.170 1.00 1.00 N ATOM 410 CA LYS A 25 -8.428 20.465 -27.223 1.00 1.00 C ATOM 411 C LYS A 25 -9.590 20.244 -28.190 1.00 1.00 C ATOM 412 O LYS A 25 -10.722 20.644 -27.917 1.00 1.00 O ATOM 413 CB LYS A 25 -7.573 21.664 -27.673 1.00 1.00 C ATOM 414 CG LYS A 25 -8.392 22.969 -27.621 1.00 1.00 C ATOM 415 CD LYS A 25 -7.503 24.156 -28.024 1.00 1.00 C ATOM 416 CE LYS A 25 -8.311 25.456 -27.951 1.00 1.00 C ATOM 417 NZ LYS A 25 -9.474 25.362 -28.878 1.00 1.00 N ATOM 0 H LYS A 25 -6.634 19.407 -27.503 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.838 20.670 -26.234 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -6.697 21.753 -27.031 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -7.210 21.497 -28.687 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -9.248 22.899 -28.292 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -8.786 23.122 -26.616 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -6.639 24.216 -27.363 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -7.121 24.010 -29.035 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -8.656 25.627 -26.931 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -7.683 26.305 -28.221 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -9.823 26.317 -29.095 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -9.179 24.893 -29.758 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -10.232 24.810 -28.429 1.00 1.00 H new ATOM 431 N ASP A 26 -9.291 19.606 -29.322 1.00 1.00 N ATOM 432 CA ASP A 26 -10.299 19.322 -30.346 1.00 1.00 C ATOM 433 C ASP A 26 -11.005 20.605 -30.797 1.00 1.00 C ATOM 434 O ASP A 26 -11.208 20.758 -31.990 1.00 1.00 O ATOM 435 CB ASP A 26 -11.329 18.313 -29.804 1.00 1.00 C ATOM 436 CG ASP A 26 -12.309 17.903 -30.905 1.00 1.00 C ATOM 437 OD1 ASP A 26 -11.848 17.432 -31.932 1.00 1.00 O ATOM 438 OD2 ASP A 26 -13.501 18.073 -30.707 1.00 1.00 O ATOM 0 H ASP A 26 -8.355 19.274 -29.554 1.00 1.00 H new ATOM 0 HA ASP A 26 -9.794 18.892 -31.211 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -10.816 17.432 -29.419 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -11.874 18.754 -28.969 1.00 1.00 H new TER 443 ASP A 26