USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 229 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 ASP N :NH3+ -140:sc= 0.029 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -2 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 56:sc= 0.19 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.865 -6.880 4.707 1.00 0.00 N ATOM 2 CA ASP A 1 1.679 -6.438 3.330 1.00 0.00 C ATOM 3 C ASP A 1 2.559 -7.241 2.377 1.00 0.00 C ATOM 4 O ASP A 1 3.389 -8.041 2.810 1.00 0.00 O ATOM 5 CB ASP A 1 1.997 -4.947 3.203 1.00 0.00 C ATOM 6 CG ASP A 1 0.957 -4.201 2.390 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.074 -4.188 1.147 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.028 -3.629 2.997 1.00 0.00 O ATOM 0 H1 ASP A 1 0.946 -6.896 5.193 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.277 -7.835 4.712 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.505 -6.224 5.199 1.00 0.00 H new ATOM 0 HA ASP A 1 0.636 -6.604 3.059 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.061 -4.506 4.198 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.975 -4.825 2.737 1.00 0.00 H new ATOM 13 N ILE A 2 2.370 -7.024 1.080 1.00 0.00 N ATOM 14 CA ILE A 2 3.147 -7.728 0.067 1.00 0.00 C ATOM 15 C ILE A 2 4.642 -7.626 0.352 1.00 0.00 C ATOM 16 O ILE A 2 5.387 -8.587 0.162 1.00 0.00 O ATOM 17 CB ILE A 2 2.866 -7.175 -1.343 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.371 -7.261 -1.659 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.677 -7.935 -2.381 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.772 -5.947 -2.109 1.00 0.00 C ATOM 0 H ILE A 2 1.686 -6.367 0.706 1.00 0.00 H new ATOM 0 HA ILE A 2 2.842 -8.774 0.106 1.00 0.00 H new ATOM 0 HB ILE A 2 3.165 -6.127 -1.373 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.215 -8.008 -2.438 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.840 -7.609 -0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.468 -7.533 -3.372 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.739 -7.827 -2.163 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.406 -8.990 -2.353 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.290 -6.083 -2.315 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.896 -5.202 -1.323 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.277 -5.608 -3.013 1.00 0.00 H new ATOM 32 N GLY A 3 5.073 -6.455 0.810 1.00 0.00 N ATOM 33 CA GLY A 3 6.477 -6.250 1.116 1.00 0.00 C ATOM 34 C GLY A 3 6.695 -5.140 2.125 1.00 0.00 C ATOM 35 O GLY A 3 7.181 -4.064 1.779 1.00 0.00 O ATOM 0 H GLY A 3 4.476 -5.645 0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.900 -7.177 1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.015 -6.013 0.198 1.00 0.00 H new ATOM 39 N MET A 4 6.332 -5.401 3.377 1.00 0.00 N ATOM 40 CA MET A 4 6.490 -4.415 4.439 1.00 0.00 C ATOM 41 C MET A 4 7.917 -4.421 4.979 1.00 0.00 C ATOM 42 O MET A 4 8.332 -3.494 5.673 1.00 0.00 O ATOM 43 CB MET A 4 5.502 -4.693 5.573 1.00 0.00 C ATOM 44 CG MET A 4 4.621 -3.503 5.917 1.00 0.00 C ATOM 45 SD MET A 4 4.144 -3.470 7.655 1.00 0.00 S ATOM 46 CE MET A 4 2.379 -3.199 7.518 1.00 0.00 C ATOM 0 H MET A 4 5.927 -6.287 3.680 1.00 0.00 H new ATOM 0 HA MET A 4 6.283 -3.430 4.020 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.869 -5.535 5.294 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.057 -4.993 6.462 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.150 -2.582 5.672 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.724 -3.530 5.299 1.00 0.00 H new ATOM 0 HE1 MET A 4 1.939 -3.155 8.514 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.195 -2.259 6.998 1.00 0.00 H new ATOM 0 HE3 MET A 4 1.928 -4.018 6.958 1.00 0.00 H new ATOM 56 N GLY A 5 8.662 -5.474 4.657 1.00 0.00 N ATOM 57 CA GLY A 5 10.034 -5.581 5.118 1.00 0.00 C ATOM 58 C GLY A 5 10.979 -4.686 4.341 1.00 0.00 C ATOM 59 O GLY A 5 12.086 -4.397 4.795 1.00 0.00 O ATOM 0 H GLY A 5 8.340 -6.255 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.080 -5.321 6.176 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.364 -6.616 5.030 1.00 0.00 H new ATOM 63 N VAL A 6 10.543 -4.248 3.164 1.00 0.00 N ATOM 64 CA VAL A 6 11.358 -3.382 2.321 1.00 0.00 C ATOM 65 C VAL A 6 11.220 -1.922 2.738 1.00 0.00 C ATOM 66 O VAL A 6 12.157 -1.134 2.603 1.00 0.00 O ATOM 67 CB VAL A 6 10.972 -3.519 0.836 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.685 -2.762 0.547 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.103 -3.027 -0.055 1.00 0.00 C ATOM 0 H VAL A 6 9.630 -4.479 2.773 1.00 0.00 H new ATOM 0 HA VAL A 6 12.393 -3.698 2.450 1.00 0.00 H new ATOM 0 HB VAL A 6 10.801 -4.573 0.618 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.428 -2.870 -0.507 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.880 -3.166 1.160 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.824 -1.706 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.814 -3.131 -1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.308 -1.979 0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.999 -3.619 0.134 1.00 0.00 H new ATOM 79 N THR A 7 10.044 -1.566 3.246 1.00 0.00 N ATOM 80 CA THR A 7 9.782 -0.200 3.683 1.00 0.00 C ATOM 81 C THR A 7 10.384 0.062 5.058 1.00 0.00 C ATOM 82 O THR A 7 10.906 1.146 5.322 1.00 0.00 O ATOM 83 CB THR A 7 8.271 0.094 3.731 1.00 0.00 C ATOM 84 OG1 THR A 7 8.036 1.342 4.393 1.00 0.00 O ATOM 85 CG2 THR A 7 7.526 -1.018 4.454 1.00 0.00 C ATOM 0 H THR A 7 9.258 -2.205 3.365 1.00 0.00 H new ATOM 0 HA THR A 7 10.250 0.461 2.953 1.00 0.00 H new ATOM 0 HB THR A 7 7.901 0.151 2.707 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.073 1.523 4.418 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.461 -0.788 4.475 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.683 -1.961 3.931 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.899 -1.102 5.475 1.00 0.00 H new ATOM 93 N TYR A 8 10.308 -0.935 5.932 1.00 0.00 N ATOM 94 CA TYR A 8 10.844 -0.811 7.282 1.00 0.00 C ATOM 95 C TYR A 8 12.370 -0.806 7.265 1.00 0.00 C ATOM 96 O TYR A 8 13.013 -0.448 8.252 1.00 0.00 O ATOM 97 CB TYR A 8 10.337 -1.955 8.162 1.00 0.00 C ATOM 98 CG TYR A 8 10.635 -1.766 9.632 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.838 -2.195 10.178 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.713 -1.159 10.476 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.115 -2.025 11.521 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.981 -0.984 11.820 1.00 0.00 C ATOM 103 CZ TYR A 8 11.183 -1.419 12.337 1.00 0.00 C ATOM 104 OH TYR A 8 11.454 -1.247 13.676 1.00 0.00 O ATOM 0 H TYR A 8 9.880 -1.839 5.730 1.00 0.00 H new ATOM 0 HA TYR A 8 10.500 0.137 7.696 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.260 -2.055 8.028 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.788 -2.888 7.826 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.570 -2.670 9.541 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.770 -0.818 10.074 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.056 -2.365 11.929 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.253 -0.509 12.462 1.00 0.00 H new ATOM 0 HH TYR A 8 10.695 -0.803 14.109 1.00 0.00 H new ATOM 114 N LEU A 9 12.943 -1.206 6.135 1.00 0.00 N ATOM 115 CA LEU A 9 14.393 -1.248 5.986 1.00 0.00 C ATOM 116 C LEU A 9 14.875 -0.155 5.037 1.00 0.00 C ATOM 117 O LEU A 9 15.999 0.332 5.155 1.00 0.00 O ATOM 118 CB LEU A 9 14.833 -2.619 5.468 1.00 0.00 C ATOM 119 CG LEU A 9 15.459 -3.557 6.501 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.815 -4.891 5.863 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.690 -2.917 7.126 1.00 0.00 C ATOM 0 H LEU A 9 12.425 -1.506 5.309 1.00 0.00 H new ATOM 0 HA LEU A 9 14.839 -1.076 6.966 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.966 -3.116 5.033 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.551 -2.467 4.662 1.00 0.00 H new ATOM 0 HG LEU A 9 14.729 -3.738 7.290 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.259 -5.546 6.613 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.913 -5.356 5.464 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.528 -4.729 5.055 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.122 -3.599 7.859 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.425 -2.706 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.406 -1.987 7.619 1.00 0.00 H new ATOM 133 N ALA A 10 14.016 0.227 4.098 1.00 0.00 N ATOM 134 CA ALA A 10 14.352 1.265 3.131 1.00 0.00 C ATOM 135 C ALA A 10 13.710 2.596 3.510 1.00 0.00 C ATOM 136 O ALA A 10 14.400 3.596 3.707 1.00 0.00 O ATOM 137 CB ALA A 10 13.919 0.846 1.734 1.00 0.00 C ATOM 0 H ALA A 10 13.082 -0.167 3.986 1.00 0.00 H new ATOM 0 HA ALA A 10 15.434 1.398 3.139 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.176 1.631 1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.429 -0.077 1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.841 0.683 1.721 1.00 0.00 H new ATOM 143 N LEU A 11 12.385 2.601 3.609 1.00 0.00 N ATOM 144 CA LEU A 11 11.649 3.810 3.963 1.00 0.00 C ATOM 145 C LEU A 11 11.906 4.198 5.416 1.00 0.00 C ATOM 146 O LEU A 11 11.566 5.301 5.845 1.00 0.00 O ATOM 147 CB LEU A 11 10.150 3.603 3.737 1.00 0.00 C ATOM 148 CG LEU A 11 9.656 3.792 2.302 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.174 3.467 2.201 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.926 5.212 1.828 1.00 0.00 C ATOM 0 H LEU A 11 11.799 1.782 3.449 1.00 0.00 H new ATOM 0 HA LEU A 11 11.999 4.619 3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.890 2.595 4.060 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.607 4.294 4.381 1.00 0.00 H new ATOM 0 HG LEU A 11 10.203 3.105 1.656 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.840 3.607 1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.007 2.432 2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.611 4.129 2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.568 5.328 0.805 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.406 5.917 2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.997 5.409 1.862 1.00 0.00 H new ATOM 162 N LEU A 12 12.511 3.285 6.168 1.00 0.00 N ATOM 163 CA LEU A 12 12.817 3.532 7.573 1.00 0.00 C ATOM 164 C LEU A 12 14.301 3.828 7.763 1.00 0.00 C ATOM 165 O LEU A 12 14.676 4.682 8.567 1.00 0.00 O ATOM 166 CB LEU A 12 12.413 2.327 8.423 1.00 0.00 C ATOM 167 CG LEU A 12 11.394 2.598 9.531 1.00 0.00 C ATOM 168 CD1 LEU A 12 11.898 3.688 10.465 1.00 0.00 C ATOM 169 CD2 LEU A 12 10.048 2.984 8.935 1.00 0.00 C ATOM 0 H LEU A 12 12.799 2.367 5.829 1.00 0.00 H new ATOM 0 HA LEU A 12 12.247 4.403 7.895 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.006 1.562 7.762 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.312 1.911 8.878 1.00 0.00 H new ATOM 0 HG LEU A 12 11.264 1.684 10.110 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.160 3.867 11.247 1.00 0.00 H new ATOM 0 HD12 LEU A 12 12.838 3.373 10.918 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.058 4.606 9.900 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.335 3.173 9.738 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.162 3.884 8.331 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.681 2.171 8.308 1.00 0.00 H new ATOM 181 N ALA A 13 15.141 3.119 7.017 1.00 0.00 N ATOM 182 CA ALA A 13 16.584 3.308 7.100 1.00 0.00 C ATOM 183 C ALA A 13 17.100 4.125 5.920 1.00 0.00 C ATOM 184 O ALA A 13 17.644 5.214 6.098 1.00 0.00 O ATOM 185 CB ALA A 13 17.291 1.962 7.161 1.00 0.00 C ATOM 0 H ALA A 13 14.847 2.408 6.348 1.00 0.00 H new ATOM 0 HA ALA A 13 16.800 3.861 8.014 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.368 2.119 7.223 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.953 1.413 8.040 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.059 1.388 6.264 1.00 0.00 H new ATOM 191 N ALA A 14 16.924 3.591 4.715 1.00 0.00 N ATOM 192 CA ALA A 14 17.371 4.272 3.506 1.00 0.00 C ATOM 193 C ALA A 14 16.837 5.700 3.451 1.00 0.00 C ATOM 194 O ALA A 14 17.414 6.563 2.789 1.00 0.00 O ATOM 195 CB ALA A 14 16.935 3.496 2.272 1.00 0.00 C ATOM 0 H ALA A 14 16.475 2.690 4.551 1.00 0.00 H new ATOM 0 HA ALA A 14 18.460 4.319 3.527 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.275 4.016 1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.369 2.496 2.299 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.848 3.419 2.256 1.00 0.00 H new ATOM 201 N PHE A 15 15.733 5.941 4.150 1.00 0.00 N ATOM 202 CA PHE A 15 15.121 7.264 4.178 1.00 0.00 C ATOM 203 C PHE A 15 16.054 8.281 4.830 1.00 0.00 C ATOM 204 O PHE A 15 16.025 9.467 4.501 1.00 0.00 O ATOM 205 CB PHE A 15 13.791 7.218 4.934 1.00 0.00 C ATOM 206 CG PHE A 15 12.824 8.287 4.513 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.281 8.285 3.238 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.459 9.295 5.391 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.391 9.268 2.847 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.569 10.279 5.005 1.00 0.00 C ATOM 211 CZ PHE A 15 11.035 10.267 3.732 1.00 0.00 C ATOM 0 H PHE A 15 15.244 5.238 4.704 1.00 0.00 H new ATOM 0 HA PHE A 15 14.936 7.573 3.149 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.330 6.242 4.782 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.986 7.316 6.002 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.556 7.507 2.542 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.875 9.312 6.388 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.975 9.255 1.851 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.291 11.058 5.700 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.341 11.037 3.429 1.00 0.00 H new ATOM 221 N LYS A 16 16.880 7.808 5.756 1.00 0.00 N ATOM 222 CA LYS A 16 17.823 8.674 6.455 1.00 0.00 C ATOM 223 C LYS A 16 19.012 9.014 5.563 1.00 0.00 C ATOM 224 O LYS A 16 19.693 10.018 5.775 1.00 0.00 O ATOM 225 CB LYS A 16 18.311 7.999 7.739 1.00 0.00 C ATOM 226 CG LYS A 16 17.266 7.957 8.840 1.00 0.00 C ATOM 227 CD LYS A 16 16.792 6.538 9.105 1.00 0.00 C ATOM 228 CE LYS A 16 17.552 5.903 10.259 1.00 0.00 C ATOM 229 NZ LYS A 16 16.732 5.852 11.501 1.00 0.00 N ATOM 0 H LYS A 16 16.916 6.829 6.041 1.00 0.00 H new ATOM 0 HA LYS A 16 17.308 9.599 6.712 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.624 6.981 7.508 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.191 8.527 8.105 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.683 8.379 9.755 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.416 8.579 8.560 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.726 6.546 9.331 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.923 5.936 8.206 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.855 4.893 9.982 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.464 6.469 10.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.285 5.413 12.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.463 6.817 11.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.874 5.290 11.328 1.00 0.00 H new ATOM 243 N VAL A 17 19.257 8.173 4.563 1.00 0.00 N ATOM 244 CA VAL A 17 20.363 8.387 3.637 1.00 0.00 C ATOM 245 C VAL A 17 20.032 9.482 2.630 1.00 0.00 C ATOM 246 O VAL A 17 20.901 9.938 1.886 1.00 0.00 O ATOM 247 CB VAL A 17 20.715 7.095 2.876 1.00 0.00 C ATOM 248 CG1 VAL A 17 22.009 7.271 2.095 1.00 0.00 C ATOM 249 CG2 VAL A 17 20.819 5.921 3.839 1.00 0.00 C ATOM 0 H VAL A 17 18.704 7.337 4.373 1.00 0.00 H new ATOM 0 HA VAL A 17 21.222 8.694 4.234 1.00 0.00 H new ATOM 0 HB VAL A 17 19.916 6.883 2.166 1.00 0.00 H new ATOM 0 HG11 VAL A 17 22.242 6.348 1.564 1.00 0.00 H new ATOM 0 HG12 VAL A 17 21.893 8.083 1.378 1.00 0.00 H new ATOM 0 HG13 VAL A 17 22.820 7.508 2.783 1.00 0.00 H new ATOM 0 HG21 VAL A 17 21.068 5.016 3.284 1.00 0.00 H new ATOM 0 HG22 VAL A 17 21.598 6.122 4.575 1.00 0.00 H new ATOM 0 HG23 VAL A 17 19.865 5.783 4.349 1.00 0.00 H new ATOM 259 N ARG A 18 18.772 9.902 2.613 1.00 0.00 N ATOM 260 CA ARG A 18 18.326 10.945 1.697 1.00 0.00 C ATOM 261 C ARG A 18 18.917 12.298 2.083 1.00 0.00 C ATOM 262 O ARG A 18 19.634 12.933 1.310 1.00 0.00 O ATOM 263 CB ARG A 18 16.798 11.028 1.690 1.00 0.00 C ATOM 264 CG ARG A 18 16.182 10.788 0.321 1.00 0.00 C ATOM 265 CD ARG A 18 15.412 12.006 -0.165 1.00 0.00 C ATOM 266 NE ARG A 18 14.011 11.967 0.245 1.00 0.00 N ATOM 267 CZ ARG A 18 13.188 13.005 0.150 1.00 0.00 C ATOM 268 NH1 ARG A 18 13.624 14.158 -0.339 1.00 0.00 N ATOM 269 NH2 ARG A 18 11.926 12.892 0.544 1.00 0.00 N ATOM 0 H ARG A 18 18.041 9.536 3.223 1.00 0.00 H new ATOM 0 HA ARG A 18 18.674 10.688 0.697 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.399 10.296 2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 18 16.494 12.011 2.049 1.00 0.00 H new ATOM 0 HG2 ARG A 18 16.967 10.543 -0.394 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.514 9.928 0.367 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.879 12.910 0.226 1.00 0.00 H new ATOM 0 HD3 ARG A 18 15.470 12.062 -1.252 1.00 0.00 H new ATOM 0 HE ARG A 18 13.644 11.094 0.625 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.593 14.249 -0.643 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.990 14.954 -0.411 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.587 12.007 0.921 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.295 13.690 0.470 1.00 0.00 H new ATOM 283 N PRO A 19 18.611 12.750 3.309 1.00 0.00 N ATOM 284 CA PRO A 19 19.102 14.030 3.825 1.00 0.00 C ATOM 285 C PRO A 19 20.602 14.008 4.102 1.00 0.00 C ATOM 286 O PRO A 19 21.225 15.053 4.294 1.00 0.00 O ATOM 287 CB PRO A 19 18.321 14.210 5.129 1.00 0.00 C ATOM 288 CG PRO A 19 17.967 12.826 5.553 1.00 0.00 C ATOM 289 CD PRO A 19 17.763 12.045 4.284 1.00 0.00 C ATOM 0 HA PRO A 19 18.957 14.839 3.109 1.00 0.00 H new ATOM 0 HB2 PRO A 19 18.923 14.714 5.885 1.00 0.00 H new ATOM 0 HB3 PRO A 19 17.429 14.817 4.976 1.00 0.00 H new ATOM 0 HG2 PRO A 19 18.761 12.388 6.158 1.00 0.00 H new ATOM 0 HG3 PRO A 19 17.063 12.823 6.163 1.00 0.00 H new ATOM 0 HD2 PRO A 19 18.065 11.004 4.400 1.00 0.00 H new ATOM 0 HD3 PRO A 19 16.717 12.042 3.978 1.00 0.00 H new ATOM 297 N THR A 20 21.178 12.810 4.119 1.00 0.00 N ATOM 298 CA THR A 20 22.604 12.651 4.372 1.00 0.00 C ATOM 299 C THR A 20 23.431 13.477 3.394 1.00 0.00 C ATOM 300 O THR A 20 24.563 13.860 3.692 1.00 0.00 O ATOM 301 CB THR A 20 23.032 11.175 4.269 1.00 0.00 C ATOM 302 OG1 THR A 20 22.345 10.396 5.255 1.00 0.00 O ATOM 303 CG2 THR A 20 24.535 11.032 4.460 1.00 0.00 C ATOM 0 H THR A 20 20.678 11.935 3.960 1.00 0.00 H new ATOM 0 HA THR A 20 22.786 13.004 5.387 1.00 0.00 H new ATOM 0 HB THR A 20 22.772 10.813 3.274 1.00 0.00 H new ATOM 0 HG1 THR A 20 21.378 10.516 5.151 1.00 0.00 H new ATOM 0 HG21 THR A 20 24.813 9.981 4.383 1.00 0.00 H new ATOM 0 HG22 THR A 20 25.055 11.602 3.691 1.00 0.00 H new ATOM 0 HG23 THR A 20 24.814 11.410 5.443 1.00 0.00 H new ATOM 311 N PHE A 21 22.860 13.750 2.226 1.00 0.00 N ATOM 312 CA PHE A 21 23.545 14.532 1.204 1.00 0.00 C ATOM 313 C PHE A 21 23.708 15.983 1.646 1.00 0.00 C ATOM 314 O PHE A 21 24.805 16.538 1.598 1.00 0.00 O ATOM 315 CB PHE A 21 22.774 14.473 -0.116 1.00 0.00 C ATOM 316 CG PHE A 21 23.646 14.205 -1.309 1.00 0.00 C ATOM 317 CD1 PHE A 21 24.605 15.125 -1.703 1.00 0.00 C ATOM 318 CD2 PHE A 21 23.508 13.034 -2.037 1.00 0.00 C ATOM 319 CE1 PHE A 21 25.408 14.881 -2.801 1.00 0.00 C ATOM 320 CE2 PHE A 21 24.309 12.785 -3.135 1.00 0.00 C ATOM 321 CZ PHE A 21 25.261 13.710 -3.517 1.00 0.00 C ATOM 0 H PHE A 21 21.924 13.441 1.964 1.00 0.00 H new ATOM 0 HA PHE A 21 24.536 14.102 1.058 1.00 0.00 H new ATOM 0 HB2 PHE A 21 22.014 13.694 -0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 21 22.250 15.417 -0.264 1.00 0.00 H new ATOM 0 HD1 PHE A 21 24.726 16.042 -1.146 1.00 0.00 H new ATOM 0 HD2 PHE A 21 22.765 12.307 -1.743 1.00 0.00 H new ATOM 0 HE1 PHE A 21 26.151 15.606 -3.099 1.00 0.00 H new ATOM 0 HE2 PHE A 21 24.191 11.868 -3.694 1.00 0.00 H new ATOM 0 HZ PHE A 21 25.889 13.517 -4.374 1.00 0.00 H new ATOM 331 N ALA A 22 22.608 16.590 2.077 1.00 0.00 N ATOM 332 CA ALA A 22 22.627 17.976 2.530 1.00 0.00 C ATOM 333 C ALA A 22 23.206 18.086 3.936 1.00 0.00 C ATOM 334 O ALA A 22 23.805 19.100 4.294 1.00 0.00 O ATOM 335 CB ALA A 22 21.225 18.565 2.487 1.00 0.00 C ATOM 0 H ALA A 22 21.692 16.144 2.122 1.00 0.00 H new ATOM 0 HA ALA A 22 23.268 18.544 1.856 1.00 0.00 H new ATOM 0 HB1 ALA A 22 21.255 19.600 2.828 1.00 0.00 H new ATOM 0 HB2 ALA A 22 20.847 18.530 1.465 1.00 0.00 H new ATOM 0 HB3 ALA A 22 20.568 17.988 3.137 1.00 0.00 H new ATOM 341 N ALA A 23 23.023 17.035 4.730 1.00 0.00 N ATOM 342 CA ALA A 23 23.529 17.014 6.097 1.00 0.00 C ATOM 343 C ALA A 23 25.048 17.143 6.123 1.00 0.00 C ATOM 344 O ALA A 23 25.603 17.907 6.911 1.00 0.00 O ATOM 345 CB ALA A 23 23.094 15.737 6.801 1.00 0.00 C ATOM 0 H ALA A 23 22.528 16.188 4.450 1.00 0.00 H new ATOM 0 HA ALA A 23 23.109 17.869 6.626 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.479 15.735 7.821 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.005 15.687 6.824 1.00 0.00 H new ATOM 0 HB3 ALA A 23 23.486 14.874 6.263 1.00 0.00 H new ATOM 351 N GLY A 24 25.716 16.389 5.255 1.00 0.00 N ATOM 352 CA GLY A 24 27.166 16.434 5.196 1.00 0.00 C ATOM 353 C GLY A 24 27.676 16.915 3.852 1.00 0.00 C ATOM 354 O GLY A 24 28.780 16.560 3.436 1.00 0.00 O ATOM 0 H GLY A 24 25.280 15.748 4.592 1.00 0.00 H new ATOM 0 HA2 GLY A 24 27.538 17.094 5.980 1.00 0.00 H new ATOM 0 HA3 GLY A 24 27.566 15.441 5.399 1.00 0.00 H new ATOM 358 N LEU A 25 26.872 17.723 3.170 1.00 0.00 N ATOM 359 CA LEU A 25 27.248 18.252 1.863 1.00 0.00 C ATOM 360 C LEU A 25 28.597 18.961 1.931 1.00 0.00 C ATOM 361 O LEU A 25 29.337 19.005 0.947 1.00 0.00 O ATOM 362 CB LEU A 25 26.176 19.218 1.355 1.00 0.00 C ATOM 363 CG LEU A 25 26.233 20.639 1.915 1.00 0.00 C ATOM 364 CD1 LEU A 25 27.089 21.529 1.027 1.00 0.00 C ATOM 365 CD2 LEU A 25 24.831 21.214 2.056 1.00 0.00 C ATOM 0 H LEU A 25 25.956 18.026 3.500 1.00 0.00 H new ATOM 0 HA LEU A 25 27.332 17.415 1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 25 26.251 19.274 0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 25 25.197 18.797 1.586 1.00 0.00 H new ATOM 0 HG LEU A 25 26.689 20.601 2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 25 27.118 22.537 1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 25 28.101 21.128 0.978 1.00 0.00 H new ATOM 0 HD13 LEU A 25 26.662 21.561 0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 25 24.891 22.226 2.456 1.00 0.00 H new ATOM 0 HD22 LEU A 25 24.348 21.238 1.079 1.00 0.00 H new ATOM 0 HD23 LEU A 25 24.248 20.590 2.734 1.00 0.00 H new ATOM 377 N LEU A 26 28.911 19.513 3.098 1.00 0.00 N ATOM 378 CA LEU A 26 30.173 20.219 3.295 1.00 0.00 C ATOM 379 C LEU A 26 31.358 19.279 3.101 1.00 0.00 C ATOM 380 O LEU A 26 32.461 19.714 2.765 1.00 0.00 O ATOM 381 CB LEU A 26 30.220 20.837 4.693 1.00 0.00 C ATOM 382 CG LEU A 26 29.808 22.306 4.792 1.00 0.00 C ATOM 383 CD1 LEU A 26 28.367 22.488 4.339 1.00 0.00 C ATOM 384 CD2 LEU A 26 29.990 22.817 6.213 1.00 0.00 C ATOM 0 H LEU A 26 28.310 19.486 3.922 1.00 0.00 H new ATOM 0 HA LEU A 26 30.238 21.013 2.551 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.573 20.254 5.348 1.00 0.00 H new ATOM 0 HB3 LEU A 26 31.235 20.738 5.078 1.00 0.00 H new ATOM 0 HG LEU A 26 30.451 22.889 4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.091 23.540 4.416 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.267 22.162 3.304 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.709 21.893 4.972 1.00 0.00 H new ATOM 0 HD21 LEU A 26 29.692 23.864 6.264 1.00 0.00 H new ATOM 0 HD22 LEU A 26 29.372 22.230 6.893 1.00 0.00 H new ATOM 0 HD23 LEU A 26 31.037 22.723 6.502 1.00 0.00 H new ATOM 396 N LEU A 27 31.125 17.989 3.314 1.00 0.00 N ATOM 397 CA LEU A 27 32.173 16.986 3.161 1.00 0.00 C ATOM 398 C LEU A 27 32.398 16.654 1.689 1.00 0.00 C ATOM 399 O LEU A 27 33.512 16.772 1.179 1.00 0.00 O ATOM 400 CB LEU A 27 31.808 15.716 3.932 1.00 0.00 C ATOM 401 CG LEU A 27 32.935 15.077 4.744 1.00 0.00 C ATOM 402 CD1 LEU A 27 34.127 14.769 3.851 1.00 0.00 C ATOM 403 CD2 LEU A 27 33.346 15.986 5.893 1.00 0.00 C ATOM 0 H LEU A 27 30.219 17.613 3.593 1.00 0.00 H new ATOM 0 HA LEU A 27 33.097 17.397 3.567 1.00 0.00 H new ATOM 0 HB2 LEU A 27 30.986 15.950 4.609 1.00 0.00 H new ATOM 0 HB3 LEU A 27 31.435 14.978 3.222 1.00 0.00 H new ATOM 0 HG LEU A 27 32.570 14.139 5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 27 34.919 14.315 4.446 1.00 0.00 H new ATOM 0 HD12 LEU A 27 33.823 14.079 3.064 1.00 0.00 H new ATOM 0 HD13 LEU A 27 34.494 15.692 3.403 1.00 0.00 H new ATOM 0 HD21 LEU A 27 34.149 15.515 6.460 1.00 0.00 H new ATOM 0 HD22 LEU A 27 33.693 16.940 5.496 1.00 0.00 H new ATOM 0 HD23 LEU A 27 32.491 16.155 6.547 1.00 0.00 H new ATOM 415 N ARG A 28 31.332 16.241 1.011 1.00 0.00 N ATOM 416 CA ARG A 28 31.413 15.893 -0.402 1.00 0.00 C ATOM 417 C ARG A 28 31.674 17.132 -1.253 1.00 0.00 C ATOM 418 O ARG A 28 32.384 18.046 -0.834 1.00 0.00 O ATOM 419 CB ARG A 28 30.121 15.212 -0.856 1.00 0.00 C ATOM 420 CG ARG A 28 30.318 13.777 -1.319 1.00 0.00 C ATOM 421 CD ARG A 28 30.900 13.720 -2.723 1.00 0.00 C ATOM 422 NE ARG A 28 29.860 13.735 -3.748 1.00 0.00 N ATOM 423 CZ ARG A 28 29.153 12.664 -4.093 1.00 0.00 C ATOM 424 NH1 ARG A 28 29.374 11.500 -3.498 1.00 0.00 N ATOM 425 NH2 ARG A 28 28.224 12.757 -5.035 1.00 0.00 N ATOM 0 H ARG A 28 30.402 16.139 1.418 1.00 0.00 H new ATOM 0 HA ARG A 28 32.245 15.202 -0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 28 29.406 15.224 -0.034 1.00 0.00 H new ATOM 0 HB3 ARG A 28 29.682 15.790 -1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 28 30.982 13.258 -0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 28 29.363 13.252 -1.298 1.00 0.00 H new ATOM 0 HD2 ARG A 28 31.569 14.568 -2.873 1.00 0.00 H new ATOM 0 HD3 ARG A 28 31.501 12.817 -2.830 1.00 0.00 H new ATOM 0 HE ARG A 28 29.666 14.615 -4.225 1.00 0.00 H new ATOM 0 HH11 ARG A 28 30.088 11.425 -2.774 1.00 0.00 H new ATOM 0 HH12 ARG A 28 28.830 10.679 -3.765 1.00 0.00 H new ATOM 0 HH21 ARG A 28 28.052 13.651 -5.495 1.00 0.00 H new ATOM 0 HH22 ARG A 28 27.682 11.935 -5.299 1.00 0.00 H new TER 439 ARG A 28