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+ 148:sc= 0.0243 (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= -2.09 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 -160:sc= -0.694 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.408 -5.576 5.612 1.00 0.00 N ATOM 2 CA ASP A 1 1.388 -5.105 4.232 1.00 0.00 C ATOM 3 C ASP A 1 2.325 -5.936 3.361 1.00 0.00 C ATOM 4 O ASP A 1 3.147 -6.699 3.869 1.00 0.00 O ATOM 5 CB ASP A 1 1.787 -3.630 4.169 1.00 0.00 C ATOM 6 CG ASP A 1 0.658 -2.745 3.678 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.469 -2.875 4.201 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.901 -1.922 2.771 1.00 0.00 O ATOM 0 H1 ASP A 1 1.251 -4.774 6.255 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.656 -6.282 5.749 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.331 -6.009 5.818 1.00 0.00 H new ATOM 0 HA ASP A 1 0.373 -5.216 3.850 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.100 -3.299 5.159 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.647 -3.517 3.509 1.00 0.00 H new ATOM 13 N ILE A 2 2.195 -5.782 2.048 1.00 0.00 N ATOM 14 CA ILE A 2 3.030 -6.518 1.107 1.00 0.00 C ATOM 15 C ILE A 2 4.466 -6.005 1.128 1.00 0.00 C ATOM 16 O ILE A 2 4.708 -4.802 1.031 1.00 0.00 O ATOM 17 CB ILE A 2 2.482 -6.419 -0.329 1.00 0.00 C ATOM 18 CG1 ILE A 2 0.978 -6.696 -0.345 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.215 -7.389 -1.244 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.363 -6.617 -1.724 1.00 0.00 C ATOM 0 H ILE A 2 1.520 -5.154 1.612 1.00 0.00 H new ATOM 0 HA ILE A 2 3.015 -7.562 1.422 1.00 0.00 H new ATOM 0 HB ILE A 2 2.649 -5.407 -0.697 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.795 -7.688 0.069 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.478 -5.981 0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.816 -7.307 -2.255 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.278 -7.148 -1.252 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.076 -8.407 -0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.705 -6.825 -1.658 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.514 -5.618 -2.133 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.836 -7.351 -2.376 1.00 0.00 H new ATOM 32 N GLY A 3 5.417 -6.926 1.253 1.00 0.00 N ATOM 33 CA GLY A 3 6.817 -6.548 1.282 1.00 0.00 C ATOM 34 C GLY A 3 7.098 -5.441 2.280 1.00 0.00 C ATOM 35 O GLY A 3 7.956 -4.590 2.047 1.00 0.00 O ATOM 0 H GLY A 3 5.242 -7.928 1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.421 -7.420 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.123 -6.223 0.288 1.00 0.00 H new ATOM 39 N MET A 4 6.372 -5.452 3.393 1.00 0.00 N ATOM 40 CA MET A 4 6.547 -4.441 4.429 1.00 0.00 C ATOM 41 C MET A 4 7.988 -4.419 4.928 1.00 0.00 C ATOM 42 O MET A 4 8.440 -3.431 5.506 1.00 0.00 O ATOM 43 CB MET A 4 5.595 -4.706 5.596 1.00 0.00 C ATOM 44 CG MET A 4 4.806 -3.480 6.028 1.00 0.00 C ATOM 45 SD MET A 4 5.735 -2.417 7.150 1.00 0.00 S ATOM 46 CE MET A 4 5.053 -2.916 8.730 1.00 0.00 C ATOM 0 H MET A 4 5.657 -6.150 3.601 1.00 0.00 H new ATOM 0 HA MET A 4 6.316 -3.468 3.995 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.898 -5.495 5.314 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.169 -5.076 6.445 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.519 -2.908 5.146 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.884 -3.799 6.515 1.00 0.00 H new ATOM 0 HE1 MET A 4 5.529 -2.346 9.528 1.00 0.00 H new ATOM 0 HE2 MET A 4 3.980 -2.727 8.739 1.00 0.00 H new ATOM 0 HE3 MET A 4 5.236 -3.979 8.886 1.00 0.00 H new ATOM 56 N GLY A 5 8.706 -5.515 4.702 1.00 0.00 N ATOM 57 CA GLY A 5 10.088 -5.600 5.136 1.00 0.00 C ATOM 58 C GLY A 5 11.010 -4.728 4.307 1.00 0.00 C ATOM 59 O GLY A 5 12.171 -4.524 4.664 1.00 0.00 O ATOM 0 H GLY A 5 8.355 -6.346 4.226 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.156 -5.303 6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.421 -6.636 5.076 1.00 0.00 H new ATOM 63 N VAL A 6 10.495 -4.213 3.195 1.00 0.00 N ATOM 64 CA VAL A 6 11.280 -3.359 2.313 1.00 0.00 C ATOM 65 C VAL A 6 11.155 -1.893 2.712 1.00 0.00 C ATOM 66 O VAL A 6 12.081 -1.104 2.522 1.00 0.00 O ATOM 67 CB VAL A 6 10.845 -3.518 0.844 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.600 -2.692 0.563 1.00 0.00 C ATOM 69 CG2 VAL A 6 11.978 -3.126 -0.093 1.00 0.00 C ATOM 0 H VAL A 6 9.537 -4.373 2.884 1.00 0.00 H new ATOM 0 HA VAL A 6 12.319 -3.672 2.413 1.00 0.00 H new ATOM 0 HB VAL A 6 10.604 -4.566 0.667 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.308 -2.817 -0.480 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.788 -3.026 1.210 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.810 -1.640 0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.653 -3.245 -1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.253 -2.086 0.084 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.841 -3.766 0.092 1.00 0.00 H new ATOM 79 N THR A 7 10.002 -1.533 3.269 1.00 0.00 N ATOM 80 CA THR A 7 9.754 -0.162 3.695 1.00 0.00 C ATOM 81 C THR A 7 10.359 0.105 5.069 1.00 0.00 C ATOM 82 O THR A 7 10.877 1.190 5.329 1.00 0.00 O ATOM 83 CB THR A 7 8.246 0.148 3.741 1.00 0.00 C ATOM 84 OG1 THR A 7 8.025 1.410 4.381 1.00 0.00 O ATOM 85 CG2 THR A 7 7.492 -0.943 4.487 1.00 0.00 C ATOM 0 H THR A 7 9.225 -2.173 3.435 1.00 0.00 H new ATOM 0 HA THR A 7 10.228 0.488 2.960 1.00 0.00 H new ATOM 0 HB THR A 7 7.874 0.190 2.717 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.064 1.601 4.405 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.429 -0.702 4.507 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.639 -1.897 3.982 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.867 -1.012 5.508 1.00 0.00 H new ATOM 93 N TYR A 8 10.290 -0.892 5.944 1.00 0.00 N ATOM 94 CA TYR A 8 10.829 -0.765 7.292 1.00 0.00 C ATOM 95 C TYR A 8 12.354 -0.775 7.272 1.00 0.00 C ATOM 96 O TYR A 8 13.003 -0.420 8.257 1.00 0.00 O ATOM 97 CB TYR A 8 10.312 -1.897 8.181 1.00 0.00 C ATOM 98 CG TYR A 8 10.615 -1.702 9.649 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.814 -2.142 10.195 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.702 -1.078 10.490 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.095 -1.966 11.536 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.975 -0.897 11.832 1.00 0.00 C ATOM 103 CZ TYR A 8 11.173 -1.343 12.350 1.00 0.00 C ATOM 104 OH TYR A 8 11.448 -1.165 13.687 1.00 0.00 O ATOM 0 H TYR A 8 9.866 -1.798 5.743 1.00 0.00 H new ATOM 0 HA TYR A 8 10.495 0.189 7.700 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.234 -1.986 8.050 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.752 -2.837 7.850 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.539 -2.630 9.560 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.763 -0.728 10.088 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.032 -2.315 11.945 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.255 -0.409 12.472 1.00 0.00 H new ATOM 0 HH TYR A 8 10.695 -0.709 14.118 1.00 0.00 H new ATOM 114 N LEU A 9 12.922 -1.185 6.143 1.00 0.00 N ATOM 115 CA LEU A 9 14.371 -1.243 5.992 1.00 0.00 C ATOM 116 C LEU A 9 14.862 -0.160 5.037 1.00 0.00 C ATOM 117 O LEU A 9 15.991 0.318 5.151 1.00 0.00 O ATOM 118 CB LEU A 9 14.797 -2.620 5.481 1.00 0.00 C ATOM 119 CG LEU A 9 15.433 -3.552 6.513 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.774 -4.893 5.883 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.676 -2.912 7.114 1.00 0.00 C ATOM 0 H LEU A 9 12.400 -1.482 5.318 1.00 0.00 H new ATOM 0 HA LEU A 9 14.820 -1.071 6.970 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.922 -3.117 5.063 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.504 -2.479 4.664 1.00 0.00 H new ATOM 0 HG LEU A 9 14.713 -3.723 7.313 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.226 -5.543 6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.865 -5.357 5.501 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.476 -4.742 5.063 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.116 -3.589 7.846 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.400 -2.712 6.324 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.404 -1.976 7.602 1.00 0.00 H new ATOM 133 N ALA A 10 14.006 0.224 4.095 1.00 0.00 N ATOM 134 CA ALA A 10 14.352 1.254 3.123 1.00 0.00 C ATOM 135 C ALA A 10 13.719 2.592 3.492 1.00 0.00 C ATOM 136 O ALA A 10 14.417 3.590 3.678 1.00 0.00 O ATOM 137 CB ALA A 10 13.917 0.830 1.728 1.00 0.00 C ATOM 0 H ALA A 10 13.069 -0.163 3.985 1.00 0.00 H new ATOM 0 HA ALA A 10 15.435 1.379 3.132 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.181 1.608 1.012 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.419 -0.098 1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.838 0.676 1.714 1.00 0.00 H new ATOM 143 N LEU A 11 12.395 2.606 3.597 1.00 0.00 N ATOM 144 CA LEU A 11 11.668 3.822 3.944 1.00 0.00 C ATOM 145 C LEU A 11 11.922 4.213 5.396 1.00 0.00 C ATOM 146 O LEU A 11 11.582 5.318 5.822 1.00 0.00 O ATOM 147 CB LEU A 11 10.169 3.628 3.711 1.00 0.00 C ATOM 148 CG LEU A 11 9.684 3.814 2.273 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.200 3.496 2.165 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.963 5.232 1.795 1.00 0.00 C ATOM 0 H LEU A 11 11.803 1.789 3.447 1.00 0.00 H new ATOM 0 HA LEU A 11 12.028 4.626 3.302 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.898 2.624 4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.629 4.328 4.349 1.00 0.00 H new ATOM 0 HG LEU A 11 10.231 3.122 1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.872 3.634 1.135 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.026 2.463 2.466 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.637 4.163 2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.611 5.346 0.770 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.443 5.942 2.438 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.035 5.425 1.834 1.00 0.00 H new ATOM 162 N LEU A 12 12.524 3.301 6.152 1.00 0.00 N ATOM 163 CA LEU A 12 12.826 3.551 7.557 1.00 0.00 C ATOM 164 C LEU A 12 14.313 3.831 7.753 1.00 0.00 C ATOM 165 O LEU A 12 14.694 4.679 8.560 1.00 0.00 O ATOM 166 CB LEU A 12 12.404 2.354 8.411 1.00 0.00 C ATOM 167 CG LEU A 12 11.384 2.641 9.513 1.00 0.00 C ATOM 168 CD1 LEU A 12 11.953 3.622 10.525 1.00 0.00 C ATOM 169 CD2 LEU A 12 10.091 3.178 8.916 1.00 0.00 C ATOM 0 H LEU A 12 12.812 2.382 5.816 1.00 0.00 H new ATOM 0 HA LEU A 12 12.265 4.430 7.873 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.991 1.591 7.752 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.296 1.929 8.871 1.00 0.00 H new ATOM 0 HG LEU A 12 11.163 1.707 10.029 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.213 3.814 11.302 1.00 0.00 H new ATOM 0 HD12 LEU A 12 12.851 3.200 10.976 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.204 4.557 10.024 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.376 3.377 9.715 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.296 4.102 8.375 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.673 2.441 8.230 1.00 0.00 H new ATOM 181 N ALA A 13 15.148 3.115 7.008 1.00 0.00 N ATOM 182 CA ALA A 13 16.592 3.290 7.096 1.00 0.00 C ATOM 183 C ALA A 13 17.120 4.098 5.916 1.00 0.00 C ATOM 184 O ALA A 13 17.690 5.174 6.094 1.00 0.00 O ATOM 185 CB ALA A 13 17.284 1.936 7.163 1.00 0.00 C ATOM 0 H ALA A 13 14.849 2.408 6.336 1.00 0.00 H new ATOM 0 HA ALA A 13 16.811 3.844 8.009 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.362 2.081 7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.937 1.393 8.042 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.049 1.363 6.266 1.00 0.00 H new ATOM 191 N ALA A 14 16.929 3.572 4.711 1.00 0.00 N ATOM 192 CA ALA A 14 17.385 4.246 3.502 1.00 0.00 C ATOM 193 C ALA A 14 16.848 5.671 3.432 1.00 0.00 C ATOM 194 O ALA A 14 17.413 6.526 2.749 1.00 0.00 O ATOM 195 CB ALA A 14 16.964 3.460 2.269 1.00 0.00 C ATOM 0 H ALA A 14 16.461 2.681 4.546 1.00 0.00 H new ATOM 0 HA ALA A 14 18.473 4.297 3.533 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.311 3.975 1.373 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.401 2.462 2.307 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.877 3.379 2.243 1.00 0.00 H new ATOM 201 N PHE A 15 15.753 5.922 4.142 1.00 0.00 N ATOM 202 CA PHE A 15 15.138 7.244 4.159 1.00 0.00 C ATOM 203 C PHE A 15 16.044 8.256 4.856 1.00 0.00 C ATOM 204 O PHE A 15 15.984 9.454 4.579 1.00 0.00 O ATOM 205 CB PHE A 15 13.780 7.190 4.861 1.00 0.00 C ATOM 206 CG PHE A 15 12.806 8.219 4.363 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.189 8.070 3.132 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.509 9.337 5.127 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.292 9.016 2.671 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.613 10.285 4.672 1.00 0.00 C ATOM 211 CZ PHE A 15 11.004 10.125 3.442 1.00 0.00 C ATOM 0 H PHE A 15 15.273 5.227 4.713 1.00 0.00 H new ATOM 0 HA PHE A 15 14.992 7.563 3.127 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.349 6.198 4.725 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.928 7.330 5.932 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.411 7.205 2.525 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.983 9.468 6.088 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.817 8.888 1.709 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.389 11.151 5.277 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.304 10.866 3.084 1.00 0.00 H new ATOM 221 N LYS A 16 16.882 7.764 5.762 1.00 0.00 N ATOM 222 CA LYS A 16 17.801 8.623 6.500 1.00 0.00 C ATOM 223 C LYS A 16 18.954 9.077 5.610 1.00 0.00 C ATOM 224 O LYS A 16 20.081 8.602 5.748 1.00 0.00 O ATOM 225 CB LYS A 16 18.347 7.887 7.725 1.00 0.00 C ATOM 226 CG LYS A 16 17.358 7.803 8.875 1.00 0.00 C ATOM 227 CD LYS A 16 16.955 6.366 9.160 1.00 0.00 C ATOM 228 CE LYS A 16 17.855 5.731 10.208 1.00 0.00 C ATOM 229 NZ LYS A 16 17.173 5.612 11.526 1.00 0.00 N ATOM 0 H LYS A 16 16.944 6.775 6.003 1.00 0.00 H new ATOM 0 HA LYS A 16 17.251 9.504 6.829 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.638 6.878 7.432 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.250 8.392 8.069 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.800 8.242 9.769 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.471 8.390 8.637 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.921 6.338 9.503 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.001 5.785 8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.166 4.743 9.869 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.760 6.328 10.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.820 5.175 12.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.899 6.557 11.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.323 5.021 11.425 1.00 0.00 H new ATOM 243 N VAL A 17 18.665 9.999 4.698 1.00 0.00 N ATOM 244 CA VAL A 17 19.678 10.519 3.788 1.00 0.00 C ATOM 245 C VAL A 17 19.868 12.020 3.976 1.00 0.00 C ATOM 246 O VAL A 17 20.871 12.588 3.543 1.00 0.00 O ATOM 247 CB VAL A 17 19.309 10.239 2.319 1.00 0.00 C ATOM 248 CG1 VAL A 17 20.288 9.253 1.701 1.00 0.00 C ATOM 249 CG2 VAL A 17 17.882 9.722 2.217 1.00 0.00 C ATOM 0 H VAL A 17 17.737 10.402 4.570 1.00 0.00 H new ATOM 0 HA VAL A 17 20.610 10.006 4.025 1.00 0.00 H new ATOM 0 HB VAL A 17 19.372 11.174 1.762 1.00 0.00 H new ATOM 0 HG11 VAL A 17 20.011 9.067 0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 17 21.295 9.668 1.739 1.00 0.00 H new ATOM 0 HG13 VAL A 17 20.260 8.316 2.257 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.639 9.530 1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 17 17.788 8.798 2.788 1.00 0.00 H new ATOM 0 HG23 VAL A 17 17.195 10.467 2.618 1.00 0.00 H new ATOM 259 N ARG A 18 18.899 12.656 4.626 1.00 0.00 N ATOM 260 CA ARG A 18 18.959 14.092 4.871 1.00 0.00 C ATOM 261 C ARG A 18 20.137 14.440 5.777 1.00 0.00 C ATOM 262 O ARG A 18 20.977 15.278 5.450 1.00 0.00 O ATOM 263 CB ARG A 18 17.654 14.578 5.504 1.00 0.00 C ATOM 264 CG ARG A 18 17.780 15.920 6.206 1.00 0.00 C ATOM 265 CD ARG A 18 17.868 15.754 7.715 1.00 0.00 C ATOM 266 NE ARG A 18 17.394 16.939 8.425 1.00 0.00 N ATOM 267 CZ ARG A 18 16.111 17.199 8.647 1.00 0.00 C ATOM 268 NH1 ARG A 18 15.177 16.361 8.216 1.00 0.00 N ATOM 269 NH2 ARG A 18 15.758 18.298 9.300 1.00 0.00 N ATOM 0 H ARG A 18 18.063 12.200 4.992 1.00 0.00 H new ATOM 0 HA ARG A 18 19.099 14.593 3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.890 14.653 4.730 1.00 0.00 H new ATOM 0 HB3 ARG A 18 17.309 13.833 6.221 1.00 0.00 H new ATOM 0 HG2 ARG A 18 18.667 16.439 5.844 1.00 0.00 H new ATOM 0 HG3 ARG A 18 16.922 16.544 5.957 1.00 0.00 H new ATOM 0 HD2 ARG A 18 17.279 14.889 8.019 1.00 0.00 H new ATOM 0 HD3 ARG A 18 18.901 15.551 7.998 1.00 0.00 H new ATOM 0 HE ARG A 18 18.087 17.604 8.769 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.444 15.515 7.713 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.192 16.563 8.388 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.473 18.945 9.633 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.772 18.496 9.470 1.00 0.00 H new ATOM 283 N PRO A 19 20.200 13.782 6.945 1.00 0.00 N ATOM 284 CA PRO A 19 21.270 14.005 7.922 1.00 0.00 C ATOM 285 C PRO A 19 22.616 13.476 7.439 1.00 0.00 C ATOM 286 O PRO A 19 23.653 13.738 8.049 1.00 0.00 O ATOM 287 CB PRO A 19 20.797 13.223 9.150 1.00 0.00 C ATOM 288 CG PRO A 19 19.902 12.165 8.603 1.00 0.00 C ATOM 289 CD PRO A 19 19.233 12.770 7.400 1.00 0.00 C ATOM 0 HA PRO A 19 21.434 15.066 8.112 1.00 0.00 H new ATOM 0 HB2 PRO A 19 21.638 12.789 9.691 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.266 13.868 9.850 1.00 0.00 H new ATOM 0 HG2 PRO A 19 20.471 11.277 8.328 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.166 11.855 9.344 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.040 12.023 6.630 1.00 0.00 H new ATOM 0 HD3 PRO A 19 18.273 13.218 7.657 1.00 0.00 H new ATOM 297 N THR A 20 22.593 12.730 6.338 1.00 0.00 N ATOM 298 CA THR A 20 23.812 12.164 5.774 1.00 0.00 C ATOM 299 C THR A 20 24.746 13.259 5.272 1.00 0.00 C ATOM 300 O THR A 20 25.959 13.064 5.187 1.00 0.00 O ATOM 301 CB THR A 20 23.498 11.202 4.612 1.00 0.00 C ATOM 302 OG1 THR A 20 22.644 10.147 5.068 1.00 0.00 O ATOM 303 CG2 THR A 20 24.777 10.613 4.037 1.00 0.00 C ATOM 0 H THR A 20 21.744 12.504 5.820 1.00 0.00 H new ATOM 0 HA THR A 20 24.303 11.610 6.574 1.00 0.00 H new ATOM 0 HB THR A 20 22.992 11.766 3.828 1.00 0.00 H new ATOM 0 HG1 THR A 20 22.701 9.389 4.449 1.00 0.00 H new ATOM 0 HG21 THR A 20 24.530 9.937 3.218 1.00 0.00 H new ATOM 0 HG22 THR A 20 25.413 11.417 3.665 1.00 0.00 H new ATOM 0 HG23 THR A 20 25.306 10.063 4.815 1.00 0.00 H new ATOM 311 N PHE A 21 24.175 14.413 4.942 1.00 0.00 N ATOM 312 CA PHE A 21 24.958 15.540 4.449 1.00 0.00 C ATOM 313 C PHE A 21 25.736 16.199 5.584 1.00 0.00 C ATOM 314 O PHE A 21 26.937 16.440 5.469 1.00 0.00 O ATOM 315 CB PHE A 21 24.044 16.568 3.777 1.00 0.00 C ATOM 316 CG PHE A 21 24.545 17.030 2.439 1.00 0.00 C ATOM 317 CD1 PHE A 21 25.549 17.980 2.351 1.00 0.00 C ATOM 318 CD2 PHE A 21 24.010 16.515 1.269 1.00 0.00 C ATOM 319 CE1 PHE A 21 26.013 18.408 1.121 1.00 0.00 C ATOM 320 CE2 PHE A 21 24.470 16.939 0.036 1.00 0.00 C ATOM 321 CZ PHE A 21 25.471 17.887 -0.038 1.00 0.00 C ATOM 0 H PHE A 21 23.173 14.592 5.007 1.00 0.00 H new ATOM 0 HA PHE A 21 25.670 15.163 3.715 1.00 0.00 H new ATOM 0 HB2 PHE A 21 23.051 16.135 3.655 1.00 0.00 H new ATOM 0 HB3 PHE A 21 23.936 17.431 4.434 1.00 0.00 H new ATOM 0 HD1 PHE A 21 25.975 18.391 3.254 1.00 0.00 H new ATOM 0 HD2 PHE A 21 23.225 15.775 1.321 1.00 0.00 H new ATOM 0 HE1 PHE A 21 26.798 19.148 1.066 1.00 0.00 H new ATOM 0 HE2 PHE A 21 24.046 16.529 -0.869 1.00 0.00 H new ATOM 0 HZ PHE A 21 25.830 18.221 -1.000 1.00 0.00 H new ATOM 331 N ALA A 22 25.041 16.490 6.679 1.00 0.00 N ATOM 332 CA ALA A 22 25.667 17.120 7.835 1.00 0.00 C ATOM 333 C ALA A 22 26.501 16.116 8.623 1.00 0.00 C ATOM 334 O ALA A 22 27.552 16.458 9.164 1.00 0.00 O ATOM 335 CB ALA A 22 24.608 17.748 8.730 1.00 0.00 C ATOM 0 H ALA A 22 24.045 16.300 6.790 1.00 0.00 H new ATOM 0 HA ALA A 22 26.334 17.903 7.475 1.00 0.00 H new ATOM 0 HB1 ALA A 22 25.089 18.215 9.590 1.00 0.00 H new ATOM 0 HB2 ALA A 22 24.057 18.502 8.168 1.00 0.00 H new ATOM 0 HB3 ALA A 22 23.919 16.977 9.074 1.00 0.00 H new ATOM 341 N ALA A 23 26.025 14.877 8.684 1.00 0.00 N ATOM 342 CA ALA A 23 26.729 13.824 9.405 1.00 0.00 C ATOM 343 C ALA A 23 28.126 13.606 8.834 1.00 0.00 C ATOM 344 O ALA A 23 29.094 13.451 9.577 1.00 0.00 O ATOM 345 CB ALA A 23 25.930 12.529 9.360 1.00 0.00 C ATOM 0 H ALA A 23 25.155 14.578 8.243 1.00 0.00 H new ATOM 0 HA ALA A 23 26.835 14.137 10.444 1.00 0.00 H new ATOM 0 HB1 ALA A 23 26.467 11.751 9.902 1.00 0.00 H new ATOM 0 HB2 ALA A 23 24.955 12.687 9.822 1.00 0.00 H new ATOM 0 HB3 ALA A 23 25.794 12.221 8.323 1.00 0.00 H new ATOM 351 N GLY A 24 28.223 13.593 7.508 1.00 0.00 N ATOM 352 CA GLY A 24 29.505 13.393 6.859 1.00 0.00 C ATOM 353 C GLY A 24 29.937 14.595 6.043 1.00 0.00 C ATOM 354 O GLY A 24 30.697 14.462 5.083 1.00 0.00 O ATOM 0 H GLY A 24 27.436 13.718 6.872 1.00 0.00 H new ATOM 0 HA2 GLY A 24 30.261 13.180 7.614 1.00 0.00 H new ATOM 0 HA3 GLY A 24 29.448 12.519 6.210 1.00 0.00 H new ATOM 358 N LEU A 25 29.450 15.771 6.422 1.00 0.00 N ATOM 359 CA LEU A 25 29.789 17.002 5.717 1.00 0.00 C ATOM 360 C LEU A 25 31.301 17.186 5.637 1.00 0.00 C ATOM 361 O LEU A 25 31.813 17.812 4.708 1.00 0.00 O ATOM 362 CB LEU A 25 29.153 18.205 6.417 1.00 0.00 C ATOM 363 CG LEU A 25 29.899 18.741 7.640 1.00 0.00 C ATOM 364 CD1 LEU A 25 30.837 19.869 7.242 1.00 0.00 C ATOM 365 CD2 LEU A 25 28.914 19.212 8.700 1.00 0.00 C ATOM 0 H LEU A 25 28.819 15.898 7.213 1.00 0.00 H new ATOM 0 HA LEU A 25 29.397 16.930 4.702 1.00 0.00 H new ATOM 0 HB2 LEU A 25 29.057 19.013 5.692 1.00 0.00 H new ATOM 0 HB3 LEU A 25 28.144 17.930 6.723 1.00 0.00 H new ATOM 0 HG LEU A 25 30.496 17.932 8.061 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.359 20.237 8.125 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.564 19.500 6.519 1.00 0.00 H new ATOM 0 HD13 LEU A 25 30.262 20.680 6.796 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.462 19.590 9.563 1.00 0.00 H new ATOM 0 HD22 LEU A 25 28.290 20.006 8.290 1.00 0.00 H new ATOM 0 HD23 LEU A 25 28.284 18.378 9.007 1.00 0.00 H new ATOM 377 N LEU A 26 32.011 16.635 6.616 1.00 0.00 N ATOM 378 CA LEU A 26 33.466 16.736 6.655 1.00 0.00 C ATOM 379 C LEU A 26 34.094 16.020 5.464 1.00 0.00 C ATOM 380 O LEU A 26 35.202 16.351 5.041 1.00 0.00 O ATOM 381 CB LEU A 26 34.002 16.145 7.961 1.00 0.00 C ATOM 382 CG LEU A 26 34.236 17.138 9.100 1.00 0.00 C ATOM 383 CD1 LEU A 26 32.932 17.811 9.498 1.00 0.00 C ATOM 384 CD2 LEU A 26 34.863 16.437 10.297 1.00 0.00 C ATOM 0 H LEU A 26 31.603 16.114 7.393 1.00 0.00 H new ATOM 0 HA LEU A 26 33.734 17.791 6.603 1.00 0.00 H new ATOM 0 HB2 LEU A 26 33.302 15.384 8.307 1.00 0.00 H new ATOM 0 HB3 LEU A 26 34.943 15.638 7.748 1.00 0.00 H new ATOM 0 HG LEU A 26 34.926 17.906 8.751 1.00 0.00 H new ATOM 0 HD11 LEU A 26 33.118 18.514 10.310 1.00 0.00 H new ATOM 0 HD12 LEU A 26 32.522 18.346 8.641 1.00 0.00 H new ATOM 0 HD13 LEU A 26 32.219 17.056 9.829 1.00 0.00 H new ATOM 0 HD21 LEU A 26 35.023 17.158 11.098 1.00 0.00 H new ATOM 0 HD22 LEU A 26 34.197 15.648 10.646 1.00 0.00 H new ATOM 0 HD23 LEU A 26 35.819 16.002 10.004 1.00 0.00 H new ATOM 396 N LEU A 27 33.378 15.039 4.925 1.00 0.00 N ATOM 397 CA LEU A 27 33.864 14.278 3.780 1.00 0.00 C ATOM 398 C LEU A 27 33.870 15.135 2.519 1.00 0.00 C ATOM 399 O LEU A 27 34.683 14.926 1.618 1.00 0.00 O ATOM 400 CB LEU A 27 32.997 13.037 3.563 1.00 0.00 C ATOM 401 CG LEU A 27 33.747 11.735 3.275 1.00 0.00 C ATOM 402 CD1 LEU A 27 34.727 11.926 2.128 1.00 0.00 C ATOM 403 CD2 LEU A 27 34.470 11.250 4.523 1.00 0.00 C ATOM 0 H LEU A 27 32.459 14.752 5.263 1.00 0.00 H new ATOM 0 HA LEU A 27 34.887 13.967 3.990 1.00 0.00 H new ATOM 0 HB2 LEU A 27 32.381 12.889 4.450 1.00 0.00 H new ATOM 0 HB3 LEU A 27 32.319 13.233 2.733 1.00 0.00 H new ATOM 0 HG LEU A 27 33.021 10.976 2.982 1.00 0.00 H new ATOM 0 HD11 LEU A 27 35.251 10.989 1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 27 34.184 12.227 1.232 1.00 0.00 H new ATOM 0 HD13 LEU A 27 35.449 12.699 2.391 1.00 0.00 H new ATOM 0 HD21 LEU A 27 34.998 10.323 4.300 1.00 0.00 H new ATOM 0 HD22 LEU A 27 35.185 12.006 4.846 1.00 0.00 H new ATOM 0 HD23 LEU A 27 33.745 11.073 5.318 1.00 0.00 H new ATOM 415 N ARG A 28 32.960 16.102 2.462 1.00 0.00 N ATOM 416 CA ARG A 28 32.861 16.992 1.312 1.00 0.00 C ATOM 417 C ARG A 28 33.763 18.211 1.488 1.00 0.00 C ATOM 418 O ARG A 28 34.353 18.703 0.526 1.00 0.00 O ATOM 419 CB ARG A 28 31.413 17.441 1.110 1.00 0.00 C ATOM 420 CG ARG A 28 30.440 16.290 0.916 1.00 0.00 C ATOM 421 CD ARG A 28 29.162 16.750 0.233 1.00 0.00 C ATOM 422 NE ARG A 28 28.915 16.027 -1.012 1.00 0.00 N ATOM 423 CZ ARG A 28 28.545 14.753 -1.061 1.00 0.00 C ATOM 424 NH1 ARG A 28 28.378 14.064 0.059 1.00 0.00 N ATOM 425 NH2 ARG A 28 28.339 14.165 -2.233 1.00 0.00 N ATOM 0 H ARG A 28 32.281 16.289 3.199 1.00 0.00 H new ATOM 0 HA ARG A 28 33.190 16.442 0.430 1.00 0.00 H new ATOM 0 HB2 ARG A 28 31.100 18.029 1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 28 31.363 18.098 0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 28 30.912 15.510 0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 28 30.199 15.849 1.883 1.00 0.00 H new ATOM 0 HD2 ARG A 28 28.319 16.607 0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 28 29.226 17.818 0.025 1.00 0.00 H new ATOM 0 HE ARG A 28 29.033 16.529 -1.892 1.00 0.00 H new ATOM 0 HH11 ARG A 28 28.534 14.513 0.962 1.00 0.00 H new ATOM 0 HH12 ARG A 28 28.094 13.085 0.018 1.00 0.00 H new ATOM 0 HH21 ARG A 28 28.465 14.692 -3.097 1.00 0.00 H new ATOM 0 HH22 ARG A 28 28.055 13.186 -2.269 1.00 0.00 H new TER 439 ARG A 28