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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -158:sc= -0.0762 (180deg=-0.524) 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 -6:sc= 0.091 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 158:sc= -0.0936 (180deg=-0.679) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 155:sc= -0.175 (180deg=-0.902) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.108 6.680 -3.718 1.00 1.00 N ATOM 2 CA MET A 1 11.646 6.399 -3.689 1.00 1.00 C ATOM 3 C MET A 1 11.296 5.724 -2.359 1.00 1.00 C ATOM 4 O MET A 1 11.022 4.525 -2.309 1.00 1.00 O ATOM 5 CB MET A 1 11.295 5.483 -4.875 1.00 1.00 C ATOM 6 CG MET A 1 11.532 6.223 -6.202 1.00 1.00 C ATOM 7 SD MET A 1 11.194 5.106 -7.596 1.00 1.00 S ATOM 8 CE MET A 1 9.410 5.395 -7.761 1.00 1.00 C ATOM 0 H1 MET A 1 13.302 7.439 -4.402 1.00 1.00 H new ATOM 0 H2 MET A 1 13.423 6.977 -2.772 1.00 1.00 H new ATOM 0 H3 MET A 1 13.621 5.821 -4.000 1.00 1.00 H new ATOM 0 HA MET A 1 11.073 7.322 -3.774 1.00 1.00 H new ATOM 0 HB2 MET A 1 11.904 4.580 -4.840 1.00 1.00 H new ATOM 0 HB3 MET A 1 10.254 5.168 -4.806 1.00 1.00 H new ATOM 0 HG2 MET A 1 10.887 7.099 -6.261 1.00 1.00 H new ATOM 0 HG3 MET A 1 12.560 6.581 -6.251 1.00 1.00 H new ATOM 0 HE1 MET A 1 9.017 4.788 -8.577 1.00 1.00 H new ATOM 0 HE2 MET A 1 8.910 5.122 -6.832 1.00 1.00 H new ATOM 0 HE3 MET A 1 9.230 6.449 -7.973 1.00 1.00 H new ATOM 20 N LYS A 2 11.321 6.510 -1.287 1.00 1.00 N ATOM 21 CA LYS A 2 11.022 6.003 0.052 1.00 1.00 C ATOM 22 C LYS A 2 9.618 5.391 0.131 1.00 1.00 C ATOM 23 O LYS A 2 9.465 4.169 0.116 1.00 1.00 O ATOM 24 CB LYS A 2 11.163 7.156 1.061 1.00 1.00 C ATOM 25 CG LYS A 2 10.968 6.652 2.508 1.00 1.00 C ATOM 26 CD LYS A 2 11.226 7.800 3.497 1.00 1.00 C ATOM 27 CE LYS A 2 11.047 7.299 4.935 1.00 1.00 C ATOM 28 NZ LYS A 2 11.314 8.415 5.886 1.00 1.00 N ATOM 0 H LYS A 2 11.546 7.504 -1.318 1.00 1.00 H new ATOM 0 HA LYS A 2 11.729 5.208 0.289 1.00 1.00 H new ATOM 0 HB2 LYS A 2 12.147 7.613 0.961 1.00 1.00 H new ATOM 0 HB3 LYS A 2 10.428 7.930 0.839 1.00 1.00 H new ATOM 0 HG2 LYS A 2 9.955 6.269 2.636 1.00 1.00 H new ATOM 0 HG3 LYS A 2 11.649 5.825 2.710 1.00 1.00 H new ATOM 0 HD2 LYS A 2 12.235 8.189 3.361 1.00 1.00 H new ATOM 0 HD3 LYS A 2 10.538 8.622 3.301 1.00 1.00 H new ATOM 0 HE2 LYS A 2 10.035 6.921 5.076 1.00 1.00 H new ATOM 0 HE3 LYS A 2 11.727 6.470 5.130 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 11.193 8.076 6.862 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 12.288 8.756 5.756 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 10.648 9.193 5.704 1.00 1.00 H new ATOM 42 N PHE A 3 8.596 6.247 0.233 1.00 1.00 N ATOM 43 CA PHE A 3 7.203 5.787 0.334 1.00 1.00 C ATOM 44 C PHE A 3 6.252 6.929 -0.021 1.00 1.00 C ATOM 45 O PHE A 3 5.331 6.754 -0.816 1.00 1.00 O ATOM 46 CB PHE A 3 6.928 5.286 1.759 1.00 1.00 C ATOM 47 CG PHE A 3 5.475 4.821 1.892 1.00 1.00 C ATOM 48 CD1 PHE A 3 5.105 3.536 1.462 1.00 1.00 C ATOM 49 CD2 PHE A 3 4.498 5.677 2.436 1.00 1.00 C ATOM 50 CE1 PHE A 3 3.775 3.112 1.576 1.00 1.00 C ATOM 51 CE2 PHE A 3 3.170 5.250 2.547 1.00 1.00 C ATOM 52 CZ PHE A 3 2.810 3.967 2.118 1.00 1.00 C ATOM 0 H PHE A 3 8.705 7.261 0.248 1.00 1.00 H new ATOM 0 HA PHE A 3 7.040 4.968 -0.366 1.00 1.00 H new ATOM 0 HB2 PHE A 3 7.603 4.464 1.999 1.00 1.00 H new ATOM 0 HB3 PHE A 3 7.128 6.082 2.476 1.00 1.00 H new ATOM 0 HD1 PHE A 3 5.848 2.874 1.043 1.00 1.00 H new ATOM 0 HD2 PHE A 3 4.775 6.667 2.769 1.00 1.00 H new ATOM 0 HE1 PHE A 3 3.494 2.123 1.245 1.00 1.00 H new ATOM 0 HE2 PHE A 3 2.423 5.910 2.963 1.00 1.00 H new ATOM 0 HZ PHE A 3 1.785 3.637 2.206 1.00 1.00 H new ATOM 62 N TYR A 4 6.482 8.107 0.564 1.00 1.00 N ATOM 63 CA TYR A 4 5.633 9.267 0.281 1.00 1.00 C ATOM 64 C TYR A 4 5.766 9.640 -1.193 1.00 1.00 C ATOM 65 O TYR A 4 4.851 10.195 -1.801 1.00 1.00 O ATOM 66 CB TYR A 4 6.026 10.453 1.189 1.00 1.00 C ATOM 67 CG TYR A 4 7.421 10.974 0.830 1.00 1.00 C ATOM 68 CD1 TYR A 4 8.564 10.402 1.412 1.00 1.00 C ATOM 69 CD2 TYR A 4 7.564 12.029 -0.089 1.00 1.00 C ATOM 70 CE1 TYR A 4 9.838 10.883 1.077 1.00 1.00 C ATOM 71 CE2 TYR A 4 8.836 12.505 -0.421 1.00 1.00 C ATOM 72 CZ TYR A 4 9.972 11.934 0.161 1.00 1.00 C ATOM 73 OH TYR A 4 11.226 12.404 -0.170 1.00 1.00 O ATOM 0 H TYR A 4 7.237 8.282 1.227 1.00 1.00 H new ATOM 0 HA TYR A 4 4.593 9.018 0.490 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.295 11.255 1.084 1.00 1.00 H new ATOM 0 HB3 TYR A 4 6.007 10.139 2.233 1.00 1.00 H new ATOM 0 HD1 TYR A 4 8.462 9.591 2.118 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.689 12.473 -0.540 1.00 1.00 H new ATOM 0 HE1 TYR A 4 10.716 10.443 1.526 1.00 1.00 H new ATOM 0 HE2 TYR A 4 8.941 13.315 -1.128 1.00 1.00 H new ATOM 0 HH TYR A 4 11.141 13.133 -0.819 1.00 1.00 H new ATOM 83 N THR A 5 6.923 9.304 -1.752 1.00 1.00 N ATOM 84 CA THR A 5 7.213 9.567 -3.154 1.00 1.00 C ATOM 85 C THR A 5 6.237 8.782 -4.033 1.00 1.00 C ATOM 86 O THR A 5 5.705 9.302 -5.011 1.00 1.00 O ATOM 87 CB THR A 5 8.661 9.144 -3.452 1.00 1.00 C ATOM 88 OG1 THR A 5 9.540 9.897 -2.627 1.00 1.00 O ATOM 89 CG2 THR A 5 9.022 9.410 -4.923 1.00 1.00 C ATOM 0 H THR A 5 7.682 8.844 -1.248 1.00 1.00 H new ATOM 0 HA THR A 5 7.098 10.630 -3.368 1.00 1.00 H new ATOM 0 HB THR A 5 8.758 8.077 -3.253 1.00 1.00 H new ATOM 0 HG1 THR A 5 9.029 10.573 -2.136 1.00 1.00 H new ATOM 0 HG21 THR A 5 10.051 9.102 -5.107 1.00 1.00 H new ATOM 0 HG22 THR A 5 8.353 8.843 -5.570 1.00 1.00 H new ATOM 0 HG23 THR A 5 8.918 10.474 -5.136 1.00 1.00 H new ATOM 97 N ILE A 6 6.002 7.523 -3.656 1.00 1.00 N ATOM 98 CA ILE A 6 5.080 6.655 -4.395 1.00 1.00 C ATOM 99 C ILE A 6 3.671 7.244 -4.325 1.00 1.00 C ATOM 100 O ILE A 6 2.957 7.280 -5.325 1.00 1.00 O ATOM 101 CB ILE A 6 5.105 5.206 -3.810 1.00 1.00 C ATOM 102 CG1 ILE A 6 6.462 4.517 -4.139 1.00 1.00 C ATOM 103 CG2 ILE A 6 3.950 4.342 -4.408 1.00 1.00 C ATOM 104 CD1 ILE A 6 7.663 5.249 -3.519 1.00 1.00 C ATOM 0 H ILE A 6 6.436 7.082 -2.845 1.00 1.00 H new ATOM 0 HA ILE A 6 5.392 6.598 -5.438 1.00 1.00 H new ATOM 0 HB ILE A 6 4.976 5.283 -2.730 1.00 1.00 H new ATOM 0 HG12 ILE A 6 6.441 3.489 -3.776 1.00 1.00 H new ATOM 0 HG13 ILE A 6 6.589 4.470 -5.221 1.00 1.00 H new ATOM 0 HG21 ILE A 6 3.990 3.338 -3.985 1.00 1.00 H new ATOM 0 HG22 ILE A 6 2.991 4.800 -4.167 1.00 1.00 H new ATOM 0 HG23 ILE A 6 4.062 4.284 -5.491 1.00 1.00 H new ATOM 0 HD11 ILE A 6 8.583 4.725 -3.780 1.00 1.00 H new ATOM 0 HD12 ILE A 6 7.705 6.269 -3.902 1.00 1.00 H new ATOM 0 HD13 ILE A 6 7.555 5.273 -2.435 1.00 1.00 H new ATOM 116 N LYS A 7 3.279 7.702 -3.139 1.00 1.00 N ATOM 117 CA LYS A 7 1.951 8.282 -2.956 1.00 1.00 C ATOM 118 C LYS A 7 1.760 9.475 -3.884 1.00 1.00 C ATOM 119 O LYS A 7 0.766 9.570 -4.604 1.00 1.00 O ATOM 120 CB LYS A 7 1.803 8.735 -1.488 1.00 1.00 C ATOM 121 CG LYS A 7 0.411 9.342 -1.238 1.00 1.00 C ATOM 122 CD LYS A 7 0.259 9.719 0.244 1.00 1.00 C ATOM 123 CE LYS A 7 -1.128 10.330 0.480 1.00 1.00 C ATOM 124 NZ LYS A 7 -1.281 10.680 1.921 1.00 1.00 N ATOM 0 H LYS A 7 3.855 7.684 -2.298 1.00 1.00 H new ATOM 0 HA LYS A 7 1.194 7.535 -3.194 1.00 1.00 H new ATOM 0 HB2 LYS A 7 1.958 7.885 -0.824 1.00 1.00 H new ATOM 0 HB3 LYS A 7 2.572 9.470 -1.251 1.00 1.00 H new ATOM 0 HG2 LYS A 7 0.273 10.225 -1.862 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -0.362 8.628 -1.521 1.00 1.00 H new ATOM 0 HD2 LYS A 7 0.390 8.836 0.870 1.00 1.00 H new ATOM 0 HD3 LYS A 7 1.034 10.430 0.530 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -1.254 11.220 -0.136 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -1.903 9.624 0.182 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -2.222 11.094 2.080 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -1.178 9.822 2.499 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -0.550 11.369 2.191 1.00 1.00 H new ATOM 138 N LEU A 8 2.723 10.382 -3.848 1.00 1.00 N ATOM 139 CA LEU A 8 2.678 11.582 -4.669 1.00 1.00 C ATOM 140 C LEU A 8 2.773 11.208 -6.141 1.00 1.00 C ATOM 141 O LEU A 8 2.107 11.783 -6.991 1.00 1.00 O ATOM 142 CB LEU A 8 3.834 12.533 -4.264 1.00 1.00 C ATOM 143 CG LEU A 8 3.559 13.998 -4.734 1.00 1.00 C ATOM 144 CD1 LEU A 8 2.395 14.659 -3.926 1.00 1.00 C ATOM 145 CD2 LEU A 8 4.839 14.842 -4.570 1.00 1.00 C ATOM 0 H LEU A 8 3.550 10.309 -3.255 1.00 1.00 H new ATOM 0 HA LEU A 8 1.731 12.098 -4.509 1.00 1.00 H new ATOM 0 HB2 LEU A 8 3.960 12.514 -3.181 1.00 1.00 H new ATOM 0 HB3 LEU A 8 4.768 12.179 -4.700 1.00 1.00 H new ATOM 0 HG LEU A 8 3.262 13.961 -5.782 1.00 1.00 H new ATOM 0 HD11 LEU A 8 2.236 15.676 -4.284 1.00 1.00 H new ATOM 0 HD12 LEU A 8 1.482 14.079 -4.063 1.00 1.00 H new ATOM 0 HD13 LEU A 8 2.654 14.683 -2.868 1.00 1.00 H new ATOM 0 HD21 LEU A 8 4.646 15.863 -4.898 1.00 1.00 H new ATOM 0 HD22 LEU A 8 5.139 14.848 -3.522 1.00 1.00 H new ATOM 0 HD23 LEU A 8 5.638 14.412 -5.174 1.00 1.00 H new ATOM 157 N ALA A 9 3.629 10.242 -6.437 1.00 1.00 N ATOM 158 CA ALA A 9 3.821 9.810 -7.818 1.00 1.00 C ATOM 159 C ALA A 9 2.484 9.414 -8.459 1.00 1.00 C ATOM 160 O ALA A 9 2.193 9.793 -9.591 1.00 1.00 O ATOM 161 CB ALA A 9 4.794 8.626 -7.881 1.00 1.00 C ATOM 0 H ALA A 9 4.197 9.746 -5.750 1.00 1.00 H new ATOM 0 HA ALA A 9 4.241 10.648 -8.374 1.00 1.00 H new ATOM 0 HB1 ALA A 9 4.925 8.317 -8.918 1.00 1.00 H new ATOM 0 HB2 ALA A 9 5.757 8.924 -7.467 1.00 1.00 H new ATOM 0 HB3 ALA A 9 4.392 7.794 -7.303 1.00 1.00 H new ATOM 167 N LYS A 10 1.671 8.666 -7.711 1.00 1.00 N ATOM 168 CA LYS A 10 0.355 8.245 -8.195 1.00 1.00 C ATOM 169 C LYS A 10 -0.538 9.471 -8.400 1.00 1.00 C ATOM 170 O LYS A 10 -1.226 9.590 -9.414 1.00 1.00 O ATOM 171 CB LYS A 10 -0.286 7.284 -7.167 1.00 1.00 C ATOM 172 CG LYS A 10 0.438 5.911 -7.167 1.00 1.00 C ATOM 173 CD LYS A 10 -0.314 4.887 -6.277 1.00 1.00 C ATOM 174 CE LYS A 10 -0.254 5.274 -4.784 1.00 1.00 C ATOM 175 NZ LYS A 10 -0.696 4.110 -3.965 1.00 1.00 N ATOM 0 H LYS A 10 1.899 8.340 -6.772 1.00 1.00 H new ATOM 0 HA LYS A 10 0.465 7.728 -9.148 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -0.238 7.725 -6.171 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -1.341 7.144 -7.403 1.00 1.00 H new ATOM 0 HG2 LYS A 10 0.506 5.531 -8.187 1.00 1.00 H new ATOM 0 HG3 LYS A 10 1.458 6.034 -6.804 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -1.355 4.824 -6.595 1.00 1.00 H new ATOM 0 HD3 LYS A 10 0.121 3.897 -6.414 1.00 1.00 H new ATOM 0 HE2 LYS A 10 0.760 5.564 -4.510 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -0.894 6.135 -4.592 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -0.659 4.361 -2.956 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -1.671 3.854 -4.223 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -0.067 3.301 -4.144 1.00 1.00 H new ATOM 189 N PHE A 11 -0.508 10.379 -7.431 1.00 1.00 N ATOM 190 CA PHE A 11 -1.302 11.613 -7.498 1.00 1.00 C ATOM 191 C PHE A 11 -0.930 12.382 -8.762 1.00 1.00 C ATOM 192 O PHE A 11 -1.791 12.792 -9.541 1.00 1.00 O ATOM 193 CB PHE A 11 -1.007 12.454 -6.246 1.00 1.00 C ATOM 194 CG PHE A 11 -1.820 13.749 -6.231 1.00 1.00 C ATOM 195 CD1 PHE A 11 -3.218 13.688 -6.103 1.00 1.00 C ATOM 196 CD2 PHE A 11 -1.185 15.009 -6.316 1.00 1.00 C ATOM 197 CE1 PHE A 11 -3.972 14.866 -6.063 1.00 1.00 C ATOM 198 CE2 PHE A 11 -1.947 16.182 -6.277 1.00 1.00 C ATOM 199 CZ PHE A 11 -3.339 16.110 -6.150 1.00 1.00 C ATOM 0 H PHE A 11 0.057 10.289 -6.586 1.00 1.00 H new ATOM 0 HA PHE A 11 -2.367 11.383 -7.533 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -1.235 11.871 -5.354 1.00 1.00 H new ATOM 0 HB3 PHE A 11 0.056 12.691 -6.209 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -3.712 12.730 -6.035 1.00 1.00 H new ATOM 0 HD2 PHE A 11 -0.111 15.066 -6.411 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -5.046 14.814 -5.965 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -1.461 17.144 -6.345 1.00 1.00 H new ATOM 0 HZ PHE A 11 -3.925 17.017 -6.119 1.00 1.00 H new ATOM 209 N LEU A 12 0.371 12.521 -8.967 1.00 1.00 N ATOM 210 CA LEU A 12 0.901 13.188 -10.157 1.00 1.00 C ATOM 211 C LEU A 12 0.552 12.363 -11.395 1.00 1.00 C ATOM 212 O LEU A 12 0.206 12.911 -12.436 1.00 1.00 O ATOM 213 CB LEU A 12 2.434 13.312 -10.041 1.00 1.00 C ATOM 214 CG LEU A 12 2.834 14.271 -8.878 1.00 1.00 C ATOM 215 CD1 LEU A 12 4.345 14.137 -8.600 1.00 1.00 C ATOM 216 CD2 LEU A 12 2.499 15.753 -9.215 1.00 1.00 C ATOM 0 H LEU A 12 1.086 12.181 -8.324 1.00 1.00 H new ATOM 0 HA LEU A 12 0.463 14.182 -10.242 1.00 1.00 H new ATOM 0 HB2 LEU A 12 2.870 12.327 -9.871 1.00 1.00 H new ATOM 0 HB3 LEU A 12 2.844 13.684 -10.980 1.00 1.00 H new ATOM 0 HG LEU A 12 2.260 13.988 -7.995 1.00 1.00 H new ATOM 0 HD11 LEU A 12 4.626 14.807 -7.787 1.00 1.00 H new ATOM 0 HD12 LEU A 12 4.573 13.109 -8.319 1.00 1.00 H new ATOM 0 HD13 LEU A 12 4.905 14.400 -9.497 1.00 1.00 H new ATOM 0 HD21 LEU A 12 2.792 16.391 -8.381 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.042 16.054 -10.111 1.00 1.00 H new ATOM 0 HD23 LEU A 12 1.428 15.853 -9.390 1.00 1.00 H new ATOM 228 N GLY A 13 0.664 11.043 -11.271 1.00 1.00 N ATOM 229 CA GLY A 13 0.371 10.140 -12.382 1.00 1.00 C ATOM 230 C GLY A 13 -1.097 10.209 -12.775 1.00 1.00 C ATOM 231 O GLY A 13 -1.485 9.802 -13.867 1.00 1.00 O ATOM 0 H GLY A 13 0.955 10.575 -10.413 1.00 1.00 H new ATOM 0 HA2 GLY A 13 0.992 10.400 -13.239 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.627 9.118 -12.101 1.00 1.00 H new ATOM 235 N GLY A 14 -1.920 10.736 -11.878 1.00 1.00 N ATOM 236 CA GLY A 14 -3.349 10.891 -12.155 1.00 1.00 C ATOM 237 C GLY A 14 -3.550 12.181 -12.938 1.00 1.00 C ATOM 238 O GLY A 14 -4.281 12.233 -13.927 1.00 1.00 O ATOM 0 H GLY A 14 -1.629 11.063 -10.957 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -3.719 10.039 -12.726 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -3.915 10.921 -11.224 1.00 1.00 H new ATOM 242 N ILE A 15 -2.867 13.220 -12.463 1.00 1.00 N ATOM 243 CA ILE A 15 -2.908 14.552 -13.060 1.00 1.00 C ATOM 244 C ILE A 15 -2.192 14.572 -14.408 1.00 1.00 C ATOM 245 O ILE A 15 -2.635 15.243 -15.338 1.00 1.00 O ATOM 246 CB ILE A 15 -2.236 15.555 -12.085 1.00 1.00 C ATOM 247 CG1 ILE A 15 -3.066 15.628 -10.771 1.00 1.00 C ATOM 248 CG2 ILE A 15 -2.140 16.975 -12.723 1.00 1.00 C ATOM 249 CD1 ILE A 15 -2.277 16.369 -9.686 1.00 1.00 C ATOM 0 H ILE A 15 -2.263 13.160 -11.643 1.00 1.00 H new ATOM 0 HA ILE A 15 -3.947 14.834 -13.232 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.225 15.208 -11.870 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -4.011 16.139 -10.957 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -3.310 14.622 -10.430 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.665 17.659 -12.019 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.547 16.924 -13.636 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -3.141 17.336 -12.960 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -2.869 16.413 -8.772 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.344 15.840 -9.489 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -2.056 17.381 -10.024 1.00 1.00 H new ATOM 261 N VAL A 16 -1.045 13.892 -14.497 1.00 1.00 N ATOM 262 CA VAL A 16 -0.257 13.920 -15.732 1.00 1.00 C ATOM 263 C VAL A 16 -1.134 13.555 -16.937 1.00 1.00 C ATOM 264 O VAL A 16 -1.089 14.209 -17.978 1.00 1.00 O ATOM 265 CB VAL A 16 0.982 12.972 -15.604 1.00 1.00 C ATOM 266 CG1 VAL A 16 0.591 11.493 -15.813 1.00 1.00 C ATOM 267 CG2 VAL A 16 2.062 13.353 -16.638 1.00 1.00 C ATOM 0 H VAL A 16 -0.648 13.327 -13.746 1.00 1.00 H new ATOM 0 HA VAL A 16 0.116 14.931 -15.895 1.00 1.00 H new ATOM 0 HB VAL A 16 1.374 13.092 -14.594 1.00 1.00 H new ATOM 0 HG11 VAL A 16 1.477 10.865 -15.717 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.144 11.201 -15.062 1.00 1.00 H new ATOM 0 HG13 VAL A 16 0.163 11.367 -16.808 1.00 1.00 H new ATOM 0 HG21 VAL A 16 2.916 12.684 -16.535 1.00 1.00 H new ATOM 0 HG22 VAL A 16 1.651 13.264 -17.643 1.00 1.00 H new ATOM 0 HG23 VAL A 16 2.383 14.380 -16.467 1.00 1.00 H new ATOM 277 N ARG A 17 -1.945 12.517 -16.763 1.00 1.00 N ATOM 278 CA ARG A 17 -2.856 12.072 -17.803 1.00 1.00 C ATOM 279 C ARG A 17 -3.937 13.134 -18.016 1.00 1.00 C ATOM 280 O ARG A 17 -4.356 13.391 -19.145 1.00 1.00 O ATOM 281 CB ARG A 17 -3.478 10.730 -17.378 1.00 1.00 C ATOM 282 CG ARG A 17 -4.439 10.154 -18.448 1.00 1.00 C ATOM 283 CD ARG A 17 -3.687 9.767 -19.747 1.00 1.00 C ATOM 284 NE ARG A 17 -2.486 8.983 -19.439 1.00 1.00 N ATOM 285 CZ ARG A 17 -1.571 8.693 -20.370 1.00 1.00 C ATOM 286 NH1 ARG A 17 -1.713 9.126 -21.594 1.00 1.00 N ATOM 287 NH2 ARG A 17 -0.529 7.975 -20.052 1.00 1.00 N ATOM 0 H ARG A 17 -1.987 11.967 -15.905 1.00 1.00 H new ATOM 0 HA ARG A 17 -2.323 11.930 -18.743 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -2.683 10.010 -17.184 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.021 10.865 -16.442 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -4.947 9.277 -18.047 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -5.209 10.890 -18.679 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -4.346 9.191 -20.396 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -3.409 10.668 -20.294 1.00 1.00 H new ATOM 0 HE ARG A 17 -2.345 8.649 -18.486 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -2.526 9.689 -21.845 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -1.011 8.901 -22.299 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -0.415 7.637 -19.096 1.00 1.00 H new ATOM 0 HH22 ARG A 17 0.171 7.751 -20.759 1.00 1.00 H new ATOM 301 N ALA A 18 -4.393 13.737 -16.913 1.00 1.00 N ATOM 302 CA ALA A 18 -5.439 14.761 -16.977 1.00 1.00 C ATOM 303 C ALA A 18 -4.985 15.952 -17.823 1.00 1.00 C ATOM 304 O ALA A 18 -5.758 16.503 -18.606 1.00 1.00 O ATOM 305 CB ALA A 18 -5.802 15.239 -15.556 1.00 1.00 C ATOM 0 H ALA A 18 -4.056 13.535 -15.972 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.319 14.319 -17.444 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.580 16.000 -15.616 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.164 14.395 -14.970 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -4.918 15.661 -15.077 1.00 1.00 H new ATOM 311 N MET A 19 -3.725 16.341 -17.650 1.00 1.00 N ATOM 312 CA MET A 19 -3.157 17.461 -18.379 1.00 1.00 C ATOM 313 C MET A 19 -3.162 17.192 -19.882 1.00 1.00 C ATOM 314 O MET A 19 -3.609 18.014 -20.679 1.00 1.00 O ATOM 315 CB MET A 19 -1.703 17.631 -17.903 1.00 1.00 C ATOM 316 CG MET A 19 -1.650 18.319 -16.530 1.00 1.00 C ATOM 317 SD MET A 19 0.072 18.409 -15.953 1.00 1.00 S ATOM 318 CE MET A 19 0.731 19.584 -17.173 1.00 1.00 C ATOM 0 H MET A 19 -3.077 15.890 -17.005 1.00 1.00 H new ATOM 0 HA MET A 19 -3.747 18.359 -18.193 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.220 16.656 -17.844 1.00 1.00 H new ATOM 0 HB3 MET A 19 -1.145 18.220 -18.631 1.00 1.00 H new ATOM 0 HG2 MET A 19 -2.073 19.321 -16.599 1.00 1.00 H new ATOM 0 HG3 MET A 19 -2.255 17.766 -15.812 1.00 1.00 H new ATOM 0 HE1 MET A 19 1.627 20.059 -16.774 1.00 1.00 H new ATOM 0 HE2 MET A 19 0.980 19.053 -18.092 1.00 1.00 H new ATOM 0 HE3 MET A 19 -0.019 20.346 -17.386 1.00 1.00 H new ATOM 328 N LEU A 20 -2.643 16.035 -20.248 1.00 1.00 N ATOM 329 CA LEU A 20 -2.566 15.638 -21.650 1.00 1.00 C ATOM 330 C LEU A 20 -3.970 15.542 -22.229 1.00 1.00 C ATOM 331 O LEU A 20 -4.235 15.980 -23.348 1.00 1.00 O ATOM 332 CB LEU A 20 -1.888 14.263 -21.749 1.00 1.00 C ATOM 333 CG LEU A 20 -0.401 14.325 -21.309 1.00 1.00 C ATOM 334 CD1 LEU A 20 0.165 12.890 -21.230 1.00 1.00 C ATOM 335 CD2 LEU A 20 0.448 15.176 -22.295 1.00 1.00 C ATOM 0 H LEU A 20 -2.266 15.348 -19.595 1.00 1.00 H new ATOM 0 HA LEU A 20 -1.990 16.378 -22.206 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -2.423 13.547 -21.125 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -1.949 13.900 -22.775 1.00 1.00 H new ATOM 0 HG LEU A 20 -0.349 14.801 -20.330 1.00 1.00 H new ATOM 0 HD11 LEU A 20 1.210 12.927 -20.921 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -0.407 12.313 -20.504 1.00 1.00 H new ATOM 0 HD13 LEU A 20 0.093 12.416 -22.209 1.00 1.00 H new ATOM 0 HD21 LEU A 20 1.484 15.199 -21.957 1.00 1.00 H new ATOM 0 HD22 LEU A 20 0.401 14.735 -23.291 1.00 1.00 H new ATOM 0 HD23 LEU A 20 0.055 16.192 -22.330 1.00 1.00 H new ATOM 347 N GLY A 21 -4.856 14.966 -21.438 1.00 1.00 N ATOM 348 CA GLY A 21 -6.249 14.805 -21.841 1.00 1.00 C ATOM 349 C GLY A 21 -6.911 16.166 -21.970 1.00 1.00 C ATOM 350 O GLY A 21 -7.791 16.372 -22.806 1.00 1.00 O ATOM 0 H GLY A 21 -4.640 14.600 -20.511 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -6.303 14.273 -22.791 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -6.781 14.200 -21.107 1.00 1.00 H new ATOM 354 N SER A 22 -6.473 17.092 -21.119 1.00 1.00 N ATOM 355 CA SER A 22 -7.013 18.457 -21.107 1.00 1.00 C ATOM 356 C SER A 22 -6.513 19.256 -22.307 1.00 1.00 C ATOM 357 O SER A 22 -7.174 20.193 -22.757 1.00 1.00 O ATOM 358 CB SER A 22 -6.607 19.173 -19.816 1.00 1.00 C ATOM 359 OG SER A 22 -7.174 20.478 -19.807 1.00 1.00 O ATOM 0 H SER A 22 -5.744 16.925 -20.426 1.00 1.00 H new ATOM 0 HA SER A 22 -8.099 18.388 -21.162 1.00 1.00 H new ATOM 0 HB2 SER A 22 -6.950 18.608 -18.949 1.00 1.00 H new ATOM 0 HB3 SER A 22 -5.521 19.235 -19.746 1.00 1.00 H new ATOM 0 HG SER A 22 -6.918 20.940 -18.982 1.00 1.00 H new ATOM 365 N PHE A 23 -5.334 18.898 -22.813 1.00 1.00 N ATOM 366 CA PHE A 23 -4.747 19.609 -23.950 1.00 1.00 C ATOM 367 C PHE A 23 -5.668 19.550 -25.172 1.00 1.00 C ATOM 368 O PHE A 23 -5.907 20.569 -25.822 1.00 1.00 O ATOM 369 CB PHE A 23 -3.377 18.998 -24.300 1.00 1.00 C ATOM 370 CG PHE A 23 -2.708 19.810 -25.412 1.00 1.00 C ATOM 371 CD1 PHE A 23 -1.936 20.939 -25.094 1.00 1.00 C ATOM 372 CD2 PHE A 23 -2.874 19.437 -26.758 1.00 1.00 C ATOM 373 CE1 PHE A 23 -1.335 21.688 -26.113 1.00 1.00 C ATOM 374 CE2 PHE A 23 -2.270 20.190 -27.772 1.00 1.00 C ATOM 375 CZ PHE A 23 -1.501 21.314 -27.450 1.00 1.00 C ATOM 0 H PHE A 23 -4.769 18.126 -22.458 1.00 1.00 H new ATOM 0 HA PHE A 23 -4.619 20.654 -23.668 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -2.740 18.984 -23.416 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -3.502 17.963 -24.619 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -1.806 21.230 -24.062 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -3.467 18.570 -27.009 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -0.742 22.556 -25.866 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -2.398 19.903 -28.805 1.00 1.00 H new ATOM 0 HZ PHE A 23 -1.036 21.893 -28.234 1.00 1.00 H new ATOM 385 N ARG A 24 -6.179 18.348 -25.481 1.00 1.00 N ATOM 386 CA ARG A 24 -7.075 18.140 -26.636 1.00 1.00 C ATOM 387 C ARG A 24 -8.531 18.015 -26.178 1.00 1.00 C ATOM 388 O ARG A 24 -8.822 17.386 -25.160 1.00 1.00 O ATOM 389 CB ARG A 24 -6.640 16.869 -27.397 1.00 1.00 C ATOM 390 CG ARG A 24 -6.689 15.632 -26.480 1.00 1.00 C ATOM 391 CD ARG A 24 -6.204 14.396 -27.250 1.00 1.00 C ATOM 392 NE ARG A 24 -6.266 13.214 -26.390 1.00 1.00 N ATOM 393 CZ ARG A 24 -5.987 11.991 -26.849 1.00 1.00 C ATOM 394 NH1 ARG A 24 -5.648 11.813 -28.099 1.00 1.00 N ATOM 395 NH2 ARG A 24 -6.055 10.966 -26.044 1.00 1.00 N ATOM 0 H ARG A 24 -5.988 17.501 -24.946 1.00 1.00 H new ATOM 0 HA ARG A 24 -7.005 19.002 -27.300 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -7.292 16.715 -28.257 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -5.629 17.000 -27.783 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -6.064 15.794 -25.602 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -7.706 15.473 -26.122 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -6.821 14.244 -28.136 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -5.182 14.551 -27.596 1.00 1.00 H new ATOM 0 HE ARG A 24 -6.530 13.327 -25.411 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -5.595 12.611 -28.732 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -5.436 10.876 -28.442 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -6.320 11.100 -25.068 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -5.843 10.030 -26.391 1.00 1.00 H new ATOM 409 N LYS A 25 -9.445 18.620 -26.938 1.00 1.00 N ATOM 410 CA LYS A 25 -10.870 18.570 -26.609 1.00 1.00 C ATOM 411 C LYS A 25 -11.369 17.126 -26.684 1.00 1.00 C ATOM 412 O LYS A 25 -12.130 16.674 -25.828 1.00 1.00 O ATOM 413 CB LYS A 25 -11.658 19.450 -27.600 1.00 1.00 C ATOM 414 CG LYS A 25 -11.257 20.936 -27.428 1.00 1.00 C ATOM 415 CD LYS A 25 -11.936 21.842 -28.505 1.00 1.00 C ATOM 416 CE LYS A 25 -13.416 22.117 -28.170 1.00 1.00 C ATOM 417 NZ LYS A 25 -13.520 22.758 -26.828 1.00 1.00 N ATOM 0 H LYS A 25 -9.225 19.148 -27.782 1.00 1.00 H new ATOM 0 HA LYS A 25 -11.021 18.945 -25.597 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -11.459 19.128 -28.622 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -12.728 19.332 -27.431 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -11.541 21.277 -26.433 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -10.174 21.032 -27.501 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -11.398 22.787 -28.577 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -11.867 21.361 -29.481 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -13.855 22.766 -28.928 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -13.980 21.185 -28.182 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -14.399 23.312 -26.775 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -13.529 22.023 -26.092 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -12.705 23.387 -26.680 1.00 1.00 H new ATOM 431 N ASP A 26 -10.933 16.411 -27.719 1.00 1.00 N ATOM 432 CA ASP A 26 -11.334 15.018 -27.911 1.00 1.00 C ATOM 433 C ASP A 26 -10.828 14.153 -26.756 1.00 1.00 C ATOM 434 O ASP A 26 -11.608 13.882 -25.859 1.00 1.00 O ATOM 435 CB ASP A 26 -10.773 14.500 -29.246 1.00 1.00 C ATOM 436 CG ASP A 26 -11.274 13.082 -29.529 1.00 1.00 C ATOM 437 OD1 ASP A 26 -12.473 12.870 -29.440 1.00 1.00 O ATOM 438 OD2 ASP A 26 -10.452 12.234 -29.831 1.00 1.00 O ATOM 0 H ASP A 26 -10.304 16.772 -28.436 1.00 1.00 H new ATOM 0 HA ASP A 26 -12.422 14.962 -27.932 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -11.073 15.166 -30.055 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -9.683 14.507 -29.216 1.00 1.00 H new TER 443 ASP A 26