USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 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 -160:sc= -0.0441 (180deg=-0.496) USER MOD Single : A 1 MET N :NH3+ -132:sc= 0.0614 (180deg=-0.408) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0205 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= -0.0329 (180deg=-0.418) USER MOD Single : A 10 LYS NZ :NH3+ -154:sc= -0.143 (180deg=-0.885) USER MOD Single : A 19 MET CE :methyl 159:sc= -0.126 (180deg=-0.713) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.683 2.258 -2.871 1.00 1.00 N ATOM 2 CA MET A 1 11.989 3.707 -3.031 1.00 1.00 C ATOM 3 C MET A 1 11.480 4.459 -1.804 1.00 1.00 C ATOM 4 O MET A 1 10.939 3.855 -0.877 1.00 1.00 O ATOM 5 CB MET A 1 11.296 4.231 -4.299 1.00 1.00 C ATOM 6 CG MET A 1 11.866 3.526 -5.538 1.00 1.00 C ATOM 7 SD MET A 1 11.102 4.204 -7.042 1.00 1.00 S ATOM 8 CE MET A 1 9.420 3.543 -6.847 1.00 1.00 C ATOM 0 H1 MET A 1 12.532 1.698 -3.087 1.00 1.00 H new ATOM 0 H2 MET A 1 11.386 2.072 -1.892 1.00 1.00 H new ATOM 0 H3 MET A 1 10.917 1.991 -3.522 1.00 1.00 H new ATOM 0 HA MET A 1 13.064 3.858 -3.125 1.00 1.00 H new ATOM 0 HB2 MET A 1 10.222 4.058 -4.234 1.00 1.00 H new ATOM 0 HB3 MET A 1 11.441 5.308 -4.384 1.00 1.00 H new ATOM 0 HG2 MET A 1 12.947 3.659 -5.577 1.00 1.00 H new ATOM 0 HG3 MET A 1 11.678 2.454 -5.476 1.00 1.00 H new ATOM 0 HE1 MET A 1 8.914 3.545 -7.812 1.00 1.00 H new ATOM 0 HE2 MET A 1 9.472 2.523 -6.467 1.00 1.00 H new ATOM 0 HE3 MET A 1 8.864 4.164 -6.144 1.00 1.00 H new ATOM 20 N LYS A 2 11.659 5.780 -1.802 1.00 1.00 N ATOM 21 CA LYS A 2 11.216 6.610 -0.679 1.00 1.00 C ATOM 22 C LYS A 2 9.685 6.637 -0.632 1.00 1.00 C ATOM 23 O LYS A 2 9.030 6.696 -1.670 1.00 1.00 O ATOM 24 CB LYS A 2 11.757 8.052 -0.841 1.00 1.00 C ATOM 25 CG LYS A 2 13.290 8.071 -1.064 1.00 1.00 C ATOM 26 CD LYS A 2 14.057 7.548 0.168 1.00 1.00 C ATOM 27 CE LYS A 2 15.569 7.704 -0.056 1.00 1.00 C ATOM 28 NZ LYS A 2 16.299 7.202 1.142 1.00 1.00 N ATOM 0 H LYS A 2 12.105 6.297 -2.560 1.00 1.00 H new ATOM 0 HA LYS A 2 11.600 6.188 0.250 1.00 1.00 H new ATOM 0 HB2 LYS A 2 11.261 8.533 -1.684 1.00 1.00 H new ATOM 0 HB3 LYS A 2 11.512 8.634 0.048 1.00 1.00 H new ATOM 0 HG2 LYS A 2 13.538 7.460 -1.932 1.00 1.00 H new ATOM 0 HG3 LYS A 2 13.612 9.088 -1.287 1.00 1.00 H new ATOM 0 HD2 LYS A 2 13.753 8.099 1.058 1.00 1.00 H new ATOM 0 HD3 LYS A 2 13.812 6.500 0.343 1.00 1.00 H new ATOM 0 HE2 LYS A 2 15.876 7.149 -0.942 1.00 1.00 H new ATOM 0 HE3 LYS A 2 15.816 8.751 -0.234 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 17.323 7.306 0.993 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 16.013 7.750 1.978 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 16.071 6.198 1.292 1.00 1.00 H new ATOM 42 N PHE A 3 9.125 6.599 0.578 1.00 1.00 N ATOM 43 CA PHE A 3 7.671 6.621 0.754 1.00 1.00 C ATOM 44 C PHE A 3 7.073 7.884 0.129 1.00 1.00 C ATOM 45 O PHE A 3 5.935 7.887 -0.341 1.00 1.00 O ATOM 46 CB PHE A 3 7.331 6.559 2.252 1.00 1.00 C ATOM 47 CG PHE A 3 7.954 7.756 2.970 1.00 1.00 C ATOM 48 CD1 PHE A 3 7.244 8.963 3.076 1.00 1.00 C ATOM 49 CD2 PHE A 3 9.248 7.663 3.515 1.00 1.00 C ATOM 50 CE1 PHE A 3 7.819 10.063 3.723 1.00 1.00 C ATOM 51 CE2 PHE A 3 9.819 8.766 4.160 1.00 1.00 C ATOM 52 CZ PHE A 3 9.105 9.966 4.264 1.00 1.00 C ATOM 0 H PHE A 3 9.654 6.553 1.449 1.00 1.00 H new ATOM 0 HA PHE A 3 7.242 5.754 0.252 1.00 1.00 H new ATOM 0 HB2 PHE A 3 6.250 6.562 2.390 1.00 1.00 H new ATOM 0 HB3 PHE A 3 7.705 5.630 2.682 1.00 1.00 H new ATOM 0 HD1 PHE A 3 6.252 9.043 2.657 1.00 1.00 H new ATOM 0 HD2 PHE A 3 9.801 6.739 3.435 1.00 1.00 H new ATOM 0 HE1 PHE A 3 7.268 10.989 3.805 1.00 1.00 H new ATOM 0 HE2 PHE A 3 10.812 8.691 4.578 1.00 1.00 H new ATOM 0 HZ PHE A 3 9.547 10.816 4.762 1.00 1.00 H new ATOM 62 N TYR A 4 7.870 8.946 0.122 1.00 1.00 N ATOM 63 CA TYR A 4 7.469 10.223 -0.444 1.00 1.00 C ATOM 64 C TYR A 4 7.202 10.061 -1.949 1.00 1.00 C ATOM 65 O TYR A 4 6.295 10.686 -2.498 1.00 1.00 O ATOM 66 CB TYR A 4 8.602 11.253 -0.135 1.00 1.00 C ATOM 67 CG TYR A 4 8.635 12.394 -1.152 1.00 1.00 C ATOM 68 CD1 TYR A 4 9.282 12.192 -2.379 1.00 1.00 C ATOM 69 CD2 TYR A 4 8.040 13.634 -0.872 1.00 1.00 C ATOM 70 CE1 TYR A 4 9.337 13.222 -3.322 1.00 1.00 C ATOM 71 CE2 TYR A 4 8.094 14.665 -1.819 1.00 1.00 C ATOM 72 CZ TYR A 4 8.745 14.460 -3.043 1.00 1.00 C ATOM 73 OH TYR A 4 8.803 15.479 -3.971 1.00 1.00 O ATOM 0 H TYR A 4 8.813 8.943 0.510 1.00 1.00 H new ATOM 0 HA TYR A 4 6.541 10.587 -0.004 1.00 1.00 H new ATOM 0 HB2 TYR A 4 8.456 11.663 0.864 1.00 1.00 H new ATOM 0 HB3 TYR A 4 9.565 10.742 -0.133 1.00 1.00 H new ATOM 0 HD1 TYR A 4 9.739 11.238 -2.596 1.00 1.00 H new ATOM 0 HD2 TYR A 4 7.541 13.793 0.073 1.00 1.00 H new ATOM 0 HE1 TYR A 4 9.836 13.063 -4.266 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.634 15.618 -1.606 1.00 1.00 H new ATOM 0 HH TYR A 4 8.342 16.269 -3.619 1.00 1.00 H new ATOM 83 N THR A 5 8.008 9.233 -2.603 1.00 1.00 N ATOM 84 CA THR A 5 7.865 9.005 -4.039 1.00 1.00 C ATOM 85 C THR A 5 6.490 8.418 -4.377 1.00 1.00 C ATOM 86 O THR A 5 5.852 8.853 -5.333 1.00 1.00 O ATOM 87 CB THR A 5 8.984 8.064 -4.525 1.00 1.00 C ATOM 88 OG1 THR A 5 10.238 8.568 -4.087 1.00 1.00 O ATOM 89 CG2 THR A 5 8.985 7.968 -6.058 1.00 1.00 C ATOM 0 H THR A 5 8.766 8.709 -2.165 1.00 1.00 H new ATOM 0 HA THR A 5 7.948 9.964 -4.551 1.00 1.00 H new ATOM 0 HB THR A 5 8.811 7.070 -4.113 1.00 1.00 H new ATOM 0 HG1 THR A 5 10.954 7.973 -4.392 1.00 1.00 H new ATOM 0 HG21 THR A 5 9.783 7.299 -6.380 1.00 1.00 H new ATOM 0 HG22 THR A 5 8.025 7.579 -6.399 1.00 1.00 H new ATOM 0 HG23 THR A 5 9.148 8.958 -6.484 1.00 1.00 H new ATOM 97 N ILE A 6 6.028 7.437 -3.591 1.00 1.00 N ATOM 98 CA ILE A 6 4.715 6.821 -3.843 1.00 1.00 C ATOM 99 C ILE A 6 3.627 7.886 -3.693 1.00 1.00 C ATOM 100 O ILE A 6 2.701 7.955 -4.500 1.00 1.00 O ATOM 101 CB ILE A 6 4.460 5.625 -2.867 1.00 1.00 C ATOM 102 CG1 ILE A 6 5.405 4.434 -3.216 1.00 1.00 C ATOM 103 CG2 ILE A 6 2.984 5.132 -2.961 1.00 1.00 C ATOM 104 CD1 ILE A 6 6.883 4.789 -3.010 1.00 1.00 C ATOM 0 H ILE A 6 6.531 7.057 -2.789 1.00 1.00 H new ATOM 0 HA ILE A 6 4.695 6.423 -4.858 1.00 1.00 H new ATOM 0 HB ILE A 6 4.658 5.977 -1.855 1.00 1.00 H new ATOM 0 HG12 ILE A 6 5.149 3.575 -2.595 1.00 1.00 H new ATOM 0 HG13 ILE A 6 5.245 4.137 -4.253 1.00 1.00 H new ATOM 0 HG21 ILE A 6 2.834 4.300 -2.273 1.00 1.00 H new ATOM 0 HG22 ILE A 6 2.311 5.948 -2.697 1.00 1.00 H new ATOM 0 HG23 ILE A 6 2.774 4.803 -3.979 1.00 1.00 H new ATOM 0 HD11 ILE A 6 7.503 3.929 -3.265 1.00 1.00 H new ATOM 0 HD12 ILE A 6 7.148 5.630 -3.650 1.00 1.00 H new ATOM 0 HD13 ILE A 6 7.050 5.060 -1.968 1.00 1.00 H new ATOM 116 N LYS A 7 3.750 8.711 -2.660 1.00 1.00 N ATOM 117 CA LYS A 7 2.772 9.766 -2.416 1.00 1.00 C ATOM 118 C LYS A 7 2.703 10.731 -3.601 1.00 1.00 C ATOM 119 O LYS A 7 1.622 11.025 -4.109 1.00 1.00 O ATOM 120 CB LYS A 7 3.177 10.527 -1.133 1.00 1.00 C ATOM 121 CG LYS A 7 2.200 11.685 -0.836 1.00 1.00 C ATOM 122 CD LYS A 7 2.565 12.354 0.500 1.00 1.00 C ATOM 123 CE LYS A 7 1.638 13.550 0.755 1.00 1.00 C ATOM 124 NZ LYS A 7 0.227 13.080 0.850 1.00 1.00 N ATOM 0 H LYS A 7 4.511 8.671 -1.982 1.00 1.00 H new ATOM 0 HA LYS A 7 1.785 9.321 -2.292 1.00 1.00 H new ATOM 0 HB2 LYS A 7 3.195 9.838 -0.289 1.00 1.00 H new ATOM 0 HB3 LYS A 7 4.187 10.920 -1.244 1.00 1.00 H new ATOM 0 HG2 LYS A 7 2.238 12.419 -1.641 1.00 1.00 H new ATOM 0 HG3 LYS A 7 1.178 11.308 -0.796 1.00 1.00 H new ATOM 0 HD2 LYS A 7 2.476 11.634 1.314 1.00 1.00 H new ATOM 0 HD3 LYS A 7 3.603 12.685 0.479 1.00 1.00 H new ATOM 0 HE2 LYS A 7 1.926 14.056 1.677 1.00 1.00 H new ATOM 0 HE3 LYS A 7 1.736 14.277 -0.051 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -0.355 13.816 1.299 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -0.138 12.884 -0.104 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 0.188 12.212 1.421 1.00 1.00 H new ATOM 138 N LEU A 8 3.859 11.229 -4.024 1.00 1.00 N ATOM 139 CA LEU A 8 3.916 12.171 -5.139 1.00 1.00 C ATOM 140 C LEU A 8 3.493 11.483 -6.425 1.00 1.00 C ATOM 141 O LEU A 8 2.771 12.040 -7.242 1.00 1.00 O ATOM 142 CB LEU A 8 5.349 12.750 -5.277 1.00 1.00 C ATOM 143 CG LEU A 8 5.351 14.066 -6.140 1.00 1.00 C ATOM 144 CD1 LEU A 8 4.878 15.291 -5.308 1.00 1.00 C ATOM 145 CD2 LEU A 8 6.769 14.348 -6.676 1.00 1.00 C ATOM 0 H LEU A 8 4.765 10.999 -3.616 1.00 1.00 H new ATOM 0 HA LEU A 8 3.228 12.994 -4.943 1.00 1.00 H new ATOM 0 HB2 LEU A 8 5.756 12.960 -4.288 1.00 1.00 H new ATOM 0 HB3 LEU A 8 6.001 12.008 -5.739 1.00 1.00 H new ATOM 0 HG LEU A 8 4.659 13.914 -6.969 1.00 1.00 H new ATOM 0 HD11 LEU A 8 4.891 16.183 -5.934 1.00 1.00 H new ATOM 0 HD12 LEU A 8 3.865 15.116 -4.947 1.00 1.00 H new ATOM 0 HD13 LEU A 8 5.546 15.434 -4.459 1.00 1.00 H new ATOM 0 HD21 LEU A 8 6.758 15.261 -7.272 1.00 1.00 H new ATOM 0 HD22 LEU A 8 7.457 14.469 -5.839 1.00 1.00 H new ATOM 0 HD23 LEU A 8 7.096 13.514 -7.297 1.00 1.00 H new ATOM 157 N ALA A 9 3.963 10.260 -6.603 1.00 1.00 N ATOM 158 CA ALA A 9 3.639 9.496 -7.804 1.00 1.00 C ATOM 159 C ALA A 9 2.124 9.381 -7.967 1.00 1.00 C ATOM 160 O ALA A 9 1.600 9.444 -9.073 1.00 1.00 O ATOM 161 CB ALA A 9 4.251 8.091 -7.729 1.00 1.00 C ATOM 0 H ALA A 9 4.566 9.774 -5.939 1.00 1.00 H new ATOM 0 HA ALA A 9 4.055 10.021 -8.663 1.00 1.00 H new ATOM 0 HB1 ALA A 9 3.999 7.536 -8.633 1.00 1.00 H new ATOM 0 HB2 ALA A 9 5.335 8.170 -7.642 1.00 1.00 H new ATOM 0 HB3 ALA A 9 3.854 7.567 -6.859 1.00 1.00 H new ATOM 167 N LYS A 10 1.441 9.216 -6.840 1.00 1.00 N ATOM 168 CA LYS A 10 -0.018 9.103 -6.816 1.00 1.00 C ATOM 169 C LYS A 10 -0.650 10.450 -7.192 1.00 1.00 C ATOM 170 O LYS A 10 -1.622 10.504 -7.945 1.00 1.00 O ATOM 171 CB LYS A 10 -0.452 8.635 -5.399 1.00 1.00 C ATOM 172 CG LYS A 10 -1.833 7.928 -5.417 1.00 1.00 C ATOM 173 CD LYS A 10 -2.165 7.314 -4.016 1.00 1.00 C ATOM 174 CE LYS A 10 -1.456 5.955 -3.808 1.00 1.00 C ATOM 175 NZ LYS A 10 -1.912 4.992 -4.850 1.00 1.00 N ATOM 0 H LYS A 10 1.877 9.157 -5.920 1.00 1.00 H new ATOM 0 HA LYS A 10 -0.361 8.370 -7.546 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.298 7.954 -4.997 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -0.494 9.495 -4.730 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -2.608 8.641 -5.699 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -1.834 7.142 -6.172 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -1.860 8.008 -3.232 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -3.243 7.181 -3.922 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -0.375 6.084 -3.865 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -1.678 5.565 -2.815 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -1.814 4.021 -4.492 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -2.909 5.177 -5.081 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.331 5.105 -5.705 1.00 1.00 H new ATOM 189 N PHE A 11 -0.071 11.534 -6.669 1.00 1.00 N ATOM 190 CA PHE A 11 -0.558 12.884 -6.960 1.00 1.00 C ATOM 191 C PHE A 11 -0.446 13.140 -8.459 1.00 1.00 C ATOM 192 O PHE A 11 -1.408 13.538 -9.116 1.00 1.00 O ATOM 193 CB PHE A 11 0.304 13.889 -6.175 1.00 1.00 C ATOM 194 CG PHE A 11 -0.126 15.333 -6.437 1.00 1.00 C ATOM 195 CD1 PHE A 11 -1.383 15.774 -5.997 1.00 1.00 C ATOM 196 CD2 PHE A 11 0.739 16.243 -7.093 1.00 1.00 C ATOM 197 CE1 PHE A 11 -1.778 17.101 -6.210 1.00 1.00 C ATOM 198 CE2 PHE A 11 0.334 17.565 -7.304 1.00 1.00 C ATOM 199 CZ PHE A 11 -0.921 17.994 -6.861 1.00 1.00 C ATOM 0 H PHE A 11 0.734 11.503 -6.043 1.00 1.00 H new ATOM 0 HA PHE A 11 -1.601 12.993 -6.664 1.00 1.00 H new ATOM 0 HB2 PHE A 11 0.230 13.676 -5.109 1.00 1.00 H new ATOM 0 HB3 PHE A 11 1.351 13.765 -6.453 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -2.048 15.089 -5.493 1.00 1.00 H new ATOM 0 HD2 PHE A 11 1.711 15.916 -7.430 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -2.747 17.435 -5.870 1.00 1.00 H new ATOM 0 HE2 PHE A 11 0.992 18.256 -7.810 1.00 1.00 H new ATOM 0 HZ PHE A 11 -1.229 19.017 -7.022 1.00 1.00 H new ATOM 209 N LEU A 12 0.740 12.865 -8.984 1.00 1.00 N ATOM 210 CA LEU A 12 1.014 13.014 -10.414 1.00 1.00 C ATOM 211 C LEU A 12 0.220 11.976 -11.206 1.00 1.00 C ATOM 212 O LEU A 12 -0.287 12.260 -12.285 1.00 1.00 O ATOM 213 CB LEU A 12 2.520 12.802 -10.677 1.00 1.00 C ATOM 214 CG LEU A 12 3.377 13.854 -9.924 1.00 1.00 C ATOM 215 CD1 LEU A 12 4.871 13.511 -10.107 1.00 1.00 C ATOM 216 CD2 LEU A 12 3.098 15.293 -10.436 1.00 1.00 C ATOM 0 H LEU A 12 1.536 12.535 -8.439 1.00 1.00 H new ATOM 0 HA LEU A 12 0.721 14.016 -10.728 1.00 1.00 H new ATOM 0 HB2 LEU A 12 2.809 11.800 -10.360 1.00 1.00 H new ATOM 0 HB3 LEU A 12 2.717 12.867 -11.747 1.00 1.00 H new ATOM 0 HG LEU A 12 3.110 13.824 -8.868 1.00 1.00 H new ATOM 0 HD11 LEU A 12 5.480 14.246 -9.581 1.00 1.00 H new ATOM 0 HD12 LEU A 12 5.069 12.519 -9.702 1.00 1.00 H new ATOM 0 HD13 LEU A 12 5.120 13.526 -11.168 1.00 1.00 H new ATOM 0 HD21 LEU A 12 3.716 16.002 -9.885 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.335 15.354 -11.498 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.046 15.535 -10.285 1.00 1.00 H new ATOM 228 N GLY A 13 0.156 10.766 -10.664 1.00 1.00 N ATOM 229 CA GLY A 13 -0.536 9.657 -11.318 1.00 1.00 C ATOM 230 C GLY A 13 -2.017 9.937 -11.518 1.00 1.00 C ATOM 231 O GLY A 13 -2.682 9.268 -12.307 1.00 1.00 O ATOM 0 H GLY A 13 0.577 10.525 -9.767 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.072 9.462 -12.285 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.417 8.754 -10.719 1.00 1.00 H new ATOM 235 N GLY A 14 -2.537 10.928 -10.804 1.00 1.00 N ATOM 236 CA GLY A 14 -3.951 11.309 -10.935 1.00 1.00 C ATOM 237 C GLY A 14 -4.070 12.395 -12.000 1.00 1.00 C ATOM 238 O GLY A 14 -4.952 12.361 -12.859 1.00 1.00 O ATOM 0 H GLY A 14 -2.010 11.484 -10.130 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -4.552 10.442 -11.211 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -4.334 11.672 -9.981 1.00 1.00 H new ATOM 242 N ILE A 15 -3.153 13.356 -11.918 1.00 1.00 N ATOM 243 CA ILE A 15 -3.087 14.488 -12.844 1.00 1.00 C ATOM 244 C ILE A 15 -2.567 14.061 -14.212 1.00 1.00 C ATOM 245 O ILE A 15 -2.892 14.687 -15.221 1.00 1.00 O ATOM 246 CB ILE A 15 -2.165 15.574 -12.244 1.00 1.00 C ATOM 247 CG1 ILE A 15 -2.711 16.003 -10.854 1.00 1.00 C ATOM 248 CG2 ILE A 15 -2.085 16.808 -13.185 1.00 1.00 C ATOM 249 CD1 ILE A 15 -1.676 16.864 -10.127 1.00 1.00 C ATOM 0 H ILE A 15 -2.428 13.373 -11.201 1.00 1.00 H new ATOM 0 HA ILE A 15 -4.093 14.883 -12.983 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.162 15.162 -12.133 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -3.639 16.561 -10.975 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -2.945 15.121 -10.258 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.431 17.560 -12.744 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.686 16.503 -14.152 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -3.082 17.228 -13.320 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -2.068 17.160 -9.154 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -0.758 16.292 -9.990 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -1.464 17.755 -10.718 1.00 1.00 H new ATOM 261 N VAL A 16 -1.723 13.026 -14.256 1.00 1.00 N ATOM 262 CA VAL A 16 -1.147 12.595 -15.535 1.00 1.00 C ATOM 263 C VAL A 16 -2.267 12.333 -16.555 1.00 1.00 C ATOM 264 O VAL A 16 -2.177 12.727 -17.717 1.00 1.00 O ATOM 265 CB VAL A 16 -0.273 11.323 -15.331 1.00 1.00 C ATOM 266 CG1 VAL A 16 -1.153 10.103 -14.980 1.00 1.00 C ATOM 267 CG2 VAL A 16 0.542 11.029 -16.606 1.00 1.00 C ATOM 0 H VAL A 16 -1.429 12.483 -13.445 1.00 1.00 H new ATOM 0 HA VAL A 16 -0.507 13.388 -15.923 1.00 1.00 H new ATOM 0 HB VAL A 16 0.410 11.508 -14.502 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.521 9.226 -14.842 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.702 10.303 -14.060 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -1.858 9.918 -15.790 1.00 1.00 H new ATOM 0 HG21 VAL A 16 1.150 10.137 -16.452 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -0.137 10.865 -17.442 1.00 1.00 H new ATOM 0 HG23 VAL A 16 1.191 11.877 -16.827 1.00 1.00 H new ATOM 277 N ARG A 17 -3.327 11.678 -16.082 1.00 1.00 N ATOM 278 CA ARG A 17 -4.486 11.369 -16.909 1.00 1.00 C ATOM 279 C ARG A 17 -5.235 12.659 -17.245 1.00 1.00 C ATOM 280 O ARG A 17 -5.730 12.828 -18.359 1.00 1.00 O ATOM 281 CB ARG A 17 -5.394 10.391 -16.131 1.00 1.00 C ATOM 282 CG ARG A 17 -6.648 9.947 -16.948 1.00 1.00 C ATOM 283 CD ARG A 17 -6.299 8.865 -17.988 1.00 1.00 C ATOM 284 NE ARG A 17 -5.738 7.680 -17.323 1.00 1.00 N ATOM 285 CZ ARG A 17 -6.506 6.801 -16.669 1.00 1.00 C ATOM 286 NH1 ARG A 17 -7.799 6.979 -16.593 1.00 1.00 N ATOM 287 NH2 ARG A 17 -5.960 5.759 -16.102 1.00 1.00 N ATOM 0 H ARG A 17 -3.404 11.349 -15.119 1.00 1.00 H new ATOM 0 HA ARG A 17 -4.176 10.904 -17.845 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -4.816 9.509 -15.854 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -5.719 10.864 -15.204 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -7.409 9.565 -16.267 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -7.078 10.812 -17.453 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -7.192 8.588 -18.548 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -5.582 9.260 -18.707 1.00 1.00 H new ATOM 0 HE ARG A 17 -4.731 7.523 -17.361 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -8.229 7.792 -17.034 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -8.378 6.305 -16.093 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -4.951 5.618 -16.159 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -6.542 5.087 -15.602 1.00 1.00 H new ATOM 301 N ALA A 18 -5.333 13.555 -16.261 1.00 1.00 N ATOM 302 CA ALA A 18 -6.047 14.819 -16.444 1.00 1.00 C ATOM 303 C ALA A 18 -5.458 15.631 -17.601 1.00 1.00 C ATOM 304 O ALA A 18 -6.192 16.258 -18.362 1.00 1.00 O ATOM 305 CB ALA A 18 -5.987 15.644 -15.150 1.00 1.00 C ATOM 0 H ALA A 18 -4.929 13.429 -15.333 1.00 1.00 H new ATOM 0 HA ALA A 18 -7.084 14.587 -16.685 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.520 16.584 -15.293 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.451 15.083 -14.339 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -4.947 15.852 -14.899 1.00 1.00 H new ATOM 311 N MET A 19 -4.134 15.614 -17.725 1.00 1.00 N ATOM 312 CA MET A 19 -3.457 16.348 -18.781 1.00 1.00 C ATOM 313 C MET A 19 -3.904 15.861 -20.159 1.00 1.00 C ATOM 314 O MET A 19 -4.406 16.636 -20.974 1.00 1.00 O ATOM 315 CB MET A 19 -1.949 16.105 -18.613 1.00 1.00 C ATOM 316 CG MET A 19 -1.410 16.863 -17.386 1.00 1.00 C ATOM 317 SD MET A 19 0.336 16.441 -17.115 1.00 1.00 S ATOM 318 CE MET A 19 1.051 17.149 -18.626 1.00 1.00 C ATOM 0 H MET A 19 -3.511 15.098 -17.104 1.00 1.00 H new ATOM 0 HA MET A 19 -3.698 17.409 -18.710 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.758 15.038 -18.501 1.00 1.00 H new ATOM 0 HB3 MET A 19 -1.421 16.431 -19.509 1.00 1.00 H new ATOM 0 HG2 MET A 19 -1.514 17.937 -17.537 1.00 1.00 H new ATOM 0 HG3 MET A 19 -1.996 16.607 -16.503 1.00 1.00 H new ATOM 0 HE1 MET A 19 2.117 17.323 -18.477 1.00 1.00 H new ATOM 0 HE2 MET A 19 0.909 16.456 -19.455 1.00 1.00 H new ATOM 0 HE3 MET A 19 0.557 18.094 -18.854 1.00 1.00 H new ATOM 328 N LEU A 20 -3.719 14.571 -20.397 1.00 1.00 N ATOM 329 CA LEU A 20 -4.107 13.959 -21.668 1.00 1.00 C ATOM 330 C LEU A 20 -5.620 14.079 -21.834 1.00 1.00 C ATOM 331 O LEU A 20 -6.127 14.352 -22.921 1.00 1.00 O ATOM 332 CB LEU A 20 -3.676 12.467 -21.674 1.00 1.00 C ATOM 333 CG LEU A 20 -2.190 12.304 -22.081 1.00 1.00 C ATOM 334 CD1 LEU A 20 -1.271 13.080 -21.115 1.00 1.00 C ATOM 335 CD2 LEU A 20 -1.819 10.810 -22.058 1.00 1.00 C ATOM 0 H LEU A 20 -3.302 13.923 -19.728 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.615 14.468 -22.497 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -3.832 12.039 -20.684 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -4.307 11.908 -22.366 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.054 12.706 -23.085 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -0.232 12.952 -21.419 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -1.528 14.139 -21.140 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -1.402 12.698 -20.102 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -0.774 10.690 -22.344 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -1.968 10.413 -21.054 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.452 10.267 -22.760 1.00 1.00 H new ATOM 347 N GLY A 21 -6.323 13.871 -20.733 1.00 1.00 N ATOM 348 CA GLY A 21 -7.780 13.955 -20.730 1.00 1.00 C ATOM 349 C GLY A 21 -8.225 15.380 -21.026 1.00 1.00 C ATOM 350 O GLY A 21 -9.295 15.608 -21.590 1.00 1.00 O ATOM 0 H GLY A 21 -5.911 13.643 -19.828 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -8.192 13.275 -21.476 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -8.168 13.639 -19.762 1.00 1.00 H new ATOM 354 N SER A 22 -7.384 16.340 -20.629 1.00 1.00 N ATOM 355 CA SER A 22 -7.664 17.772 -20.834 1.00 1.00 C ATOM 356 C SER A 22 -7.093 18.262 -22.164 1.00 1.00 C ATOM 357 O SER A 22 -7.474 19.324 -22.655 1.00 1.00 O ATOM 358 CB SER A 22 -7.041 18.584 -19.696 1.00 1.00 C ATOM 359 OG SER A 22 -7.285 19.967 -19.921 1.00 1.00 O ATOM 0 H SER A 22 -6.497 16.153 -20.161 1.00 1.00 H new ATOM 0 HA SER A 22 -8.746 17.906 -20.848 1.00 1.00 H new ATOM 0 HB2 SER A 22 -7.466 18.278 -18.740 1.00 1.00 H new ATOM 0 HB3 SER A 22 -5.969 18.395 -19.643 1.00 1.00 H new ATOM 0 HG SER A 22 -6.889 20.492 -19.194 1.00 1.00 H new ATOM 365 N PHE A 23 -6.170 17.492 -22.740 1.00 1.00 N ATOM 366 CA PHE A 23 -5.550 17.876 -24.011 1.00 1.00 C ATOM 367 C PHE A 23 -6.603 18.000 -25.117 1.00 1.00 C ATOM 368 O PHE A 23 -6.641 19.000 -25.832 1.00 1.00 O ATOM 369 CB PHE A 23 -4.492 16.828 -24.403 1.00 1.00 C ATOM 370 CG PHE A 23 -3.835 17.206 -25.733 1.00 1.00 C ATOM 371 CD1 PHE A 23 -2.873 18.226 -25.769 1.00 1.00 C ATOM 372 CD2 PHE A 23 -4.195 16.546 -26.926 1.00 1.00 C ATOM 373 CE1 PHE A 23 -2.274 18.582 -26.985 1.00 1.00 C ATOM 374 CE2 PHE A 23 -3.594 16.907 -28.136 1.00 1.00 C ATOM 375 CZ PHE A 23 -2.635 17.923 -28.167 1.00 1.00 C ATOM 0 H PHE A 23 -5.837 16.609 -22.354 1.00 1.00 H new ATOM 0 HA PHE A 23 -5.072 18.848 -23.888 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -3.734 16.757 -23.623 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -4.957 15.846 -24.486 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -2.594 18.737 -24.860 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -4.936 15.761 -26.905 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -1.532 19.366 -27.011 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -3.871 16.400 -29.048 1.00 1.00 H new ATOM 0 HZ PHE A 23 -2.172 18.200 -29.103 1.00 1.00 H new ATOM 385 N ARG A 24 -7.455 16.979 -25.250 1.00 1.00 N ATOM 386 CA ARG A 24 -8.509 16.977 -26.275 1.00 1.00 C ATOM 387 C ARG A 24 -7.957 17.409 -27.643 1.00 1.00 C ATOM 388 O ARG A 24 -6.741 17.488 -27.822 1.00 1.00 O ATOM 389 CB ARG A 24 -9.650 17.912 -25.837 1.00 1.00 C ATOM 390 CG ARG A 24 -10.292 17.376 -24.547 1.00 1.00 C ATOM 391 CD ARG A 24 -11.408 18.321 -24.079 1.00 1.00 C ATOM 392 NE ARG A 24 -12.479 18.371 -25.073 1.00 1.00 N ATOM 393 CZ ARG A 24 -13.535 19.175 -24.929 1.00 1.00 C ATOM 394 NH1 ARG A 24 -13.648 19.941 -23.874 1.00 1.00 N ATOM 395 NH2 ARG A 24 -14.463 19.198 -25.847 1.00 1.00 N ATOM 0 H ARG A 24 -7.438 16.145 -24.664 1.00 1.00 H new ATOM 0 HA ARG A 24 -8.891 15.961 -26.380 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -9.266 18.919 -25.672 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -10.399 17.982 -26.626 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -10.698 16.380 -24.721 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -9.536 17.280 -23.768 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -11.805 17.980 -23.123 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.004 19.321 -23.919 1.00 1.00 H new ATOM 0 HE ARG A 24 -12.418 17.775 -25.899 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -12.926 19.927 -23.154 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -14.458 20.552 -23.772 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -14.380 18.603 -26.671 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -15.271 19.811 -25.740 1.00 1.00 H new ATOM 409 N LYS A 25 -8.860 17.683 -28.599 1.00 1.00 N ATOM 410 CA LYS A 25 -8.471 18.107 -29.963 1.00 1.00 C ATOM 411 C LYS A 25 -8.845 19.578 -30.178 1.00 1.00 C ATOM 412 O LYS A 25 -9.955 19.999 -29.849 1.00 1.00 O ATOM 413 CB LYS A 25 -9.198 17.219 -30.998 1.00 1.00 C ATOM 414 CG LYS A 25 -8.694 17.525 -32.424 1.00 1.00 C ATOM 415 CD LYS A 25 -9.365 16.578 -33.431 1.00 1.00 C ATOM 416 CE LYS A 25 -8.845 16.866 -34.844 1.00 1.00 C ATOM 417 NZ LYS A 25 -9.476 15.922 -35.809 1.00 1.00 N ATOM 0 H LYS A 25 -9.868 17.620 -28.456 1.00 1.00 H new ATOM 0 HA LYS A 25 -7.393 17.998 -30.086 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.030 16.167 -30.765 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -10.273 17.391 -30.942 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -8.915 18.561 -32.683 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -7.611 17.409 -32.469 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -9.159 15.542 -33.162 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -10.447 16.706 -33.399 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -9.073 17.895 -35.124 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -7.760 16.760 -34.872 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -9.123 16.118 -36.767 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -9.237 14.945 -35.545 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -10.509 16.044 -35.789 1.00 1.00 H new ATOM 431 N ASP A 26 -7.909 20.354 -30.727 1.00 1.00 N ATOM 432 CA ASP A 26 -8.147 21.775 -30.979 1.00 1.00 C ATOM 433 C ASP A 26 -9.291 21.952 -31.977 1.00 1.00 C ATOM 434 O ASP A 26 -9.273 21.275 -32.993 1.00 1.00 O ATOM 435 CB ASP A 26 -6.868 22.423 -31.532 1.00 1.00 C ATOM 436 CG ASP A 26 -5.733 22.328 -30.512 1.00 1.00 C ATOM 437 OD1 ASP A 26 -6.025 22.261 -29.327 1.00 1.00 O ATOM 438 OD2 ASP A 26 -4.587 22.324 -30.931 1.00 1.00 O ATOM 0 H ASP A 26 -6.984 20.024 -31.004 1.00 1.00 H new ATOM 0 HA ASP A 26 -8.422 22.259 -30.042 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -6.574 21.929 -32.458 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -7.059 23.468 -31.775 1.00 1.00 H new TER 443 ASP A 26