USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) 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 180:sc= -0.109 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 153:sc= -0.184 (180deg=-0.986) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) 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 14.250 4.718 -1.603 1.00 1.00 N ATOM 2 CA MET A 1 12.832 4.814 -2.057 1.00 1.00 C ATOM 3 C MET A 1 11.970 5.283 -0.884 1.00 1.00 C ATOM 4 O MET A 1 11.497 4.474 -0.085 1.00 1.00 O ATOM 5 CB MET A 1 12.369 3.431 -2.569 1.00 1.00 C ATOM 6 CG MET A 1 10.981 3.521 -3.243 1.00 1.00 C ATOM 7 SD MET A 1 11.110 4.452 -4.800 1.00 1.00 S ATOM 8 CE MET A 1 9.620 3.812 -5.613 1.00 1.00 C ATOM 0 H1 MET A 1 14.847 4.400 -2.393 1.00 1.00 H new ATOM 0 H2 MET A 1 14.574 5.651 -1.278 1.00 1.00 H new ATOM 0 H3 MET A 1 14.319 4.036 -0.821 1.00 1.00 H new ATOM 0 HA MET A 1 12.736 5.532 -2.871 1.00 1.00 H new ATOM 0 HB2 MET A 1 13.097 3.041 -3.280 1.00 1.00 H new ATOM 0 HB3 MET A 1 12.328 2.728 -1.737 1.00 1.00 H new ATOM 0 HG2 MET A 1 10.596 2.520 -3.438 1.00 1.00 H new ATOM 0 HG3 MET A 1 10.273 4.010 -2.574 1.00 1.00 H new ATOM 0 HE1 MET A 1 9.518 4.268 -6.598 1.00 1.00 H new ATOM 0 HE2 MET A 1 9.700 2.730 -5.721 1.00 1.00 H new ATOM 0 HE3 MET A 1 8.745 4.052 -5.010 1.00 1.00 H new ATOM 20 N LYS A 2 11.769 6.599 -0.792 1.00 1.00 N ATOM 21 CA LYS A 2 10.963 7.184 0.283 1.00 1.00 C ATOM 22 C LYS A 2 9.488 6.826 0.080 1.00 1.00 C ATOM 23 O LYS A 2 9.041 6.607 -1.044 1.00 1.00 O ATOM 24 CB LYS A 2 11.126 8.719 0.289 1.00 1.00 C ATOM 25 CG LYS A 2 12.618 9.150 0.386 1.00 1.00 C ATOM 26 CD LYS A 2 13.210 8.882 1.788 1.00 1.00 C ATOM 27 CE LYS A 2 14.656 9.401 1.843 1.00 1.00 C ATOM 28 NZ LYS A 2 15.207 9.201 3.213 1.00 1.00 N ATOM 0 H LYS A 2 12.152 7.280 -1.448 1.00 1.00 H new ATOM 0 HA LYS A 2 11.304 6.784 1.238 1.00 1.00 H new ATOM 0 HB2 LYS A 2 10.688 9.133 -0.619 1.00 1.00 H new ATOM 0 HB3 LYS A 2 10.573 9.138 1.129 1.00 1.00 H new ATOM 0 HG2 LYS A 2 13.200 8.611 -0.362 1.00 1.00 H new ATOM 0 HG3 LYS A 2 12.704 10.211 0.153 1.00 1.00 H new ATOM 0 HD2 LYS A 2 12.606 9.376 2.550 1.00 1.00 H new ATOM 0 HD3 LYS A 2 13.187 7.814 2.006 1.00 1.00 H new ATOM 0 HE2 LYS A 2 15.270 8.874 1.113 1.00 1.00 H new ATOM 0 HE3 LYS A 2 14.684 10.458 1.580 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 16.185 9.553 3.249 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 14.626 9.723 3.900 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 15.195 8.188 3.448 1.00 1.00 H new ATOM 42 N PHE A 3 8.748 6.751 1.184 1.00 1.00 N ATOM 43 CA PHE A 3 7.327 6.399 1.136 1.00 1.00 C ATOM 44 C PHE A 3 6.498 7.462 0.400 1.00 1.00 C ATOM 45 O PHE A 3 5.596 7.125 -0.367 1.00 1.00 O ATOM 46 CB PHE A 3 6.787 6.247 2.566 1.00 1.00 C ATOM 47 CG PHE A 3 7.576 5.166 3.303 1.00 1.00 C ATOM 48 CD1 PHE A 3 7.192 3.818 3.206 1.00 1.00 C ATOM 49 CD2 PHE A 3 8.694 5.514 4.082 1.00 1.00 C ATOM 50 CE1 PHE A 3 7.918 2.830 3.881 1.00 1.00 C ATOM 51 CE2 PHE A 3 9.416 4.522 4.756 1.00 1.00 C ATOM 52 CZ PHE A 3 9.028 3.181 4.657 1.00 1.00 C ATOM 0 H PHE A 3 9.106 6.929 2.122 1.00 1.00 H new ATOM 0 HA PHE A 3 7.238 5.460 0.590 1.00 1.00 H new ATOM 0 HB2 PHE A 3 6.867 7.195 3.098 1.00 1.00 H new ATOM 0 HB3 PHE A 3 5.729 5.984 2.540 1.00 1.00 H new ATOM 0 HD1 PHE A 3 6.335 3.544 2.609 1.00 1.00 H new ATOM 0 HD2 PHE A 3 8.996 6.548 4.160 1.00 1.00 H new ATOM 0 HE1 PHE A 3 7.621 1.795 3.803 1.00 1.00 H new ATOM 0 HE2 PHE A 3 10.274 4.792 5.354 1.00 1.00 H new ATOM 0 HZ PHE A 3 9.585 2.417 5.179 1.00 1.00 H new ATOM 62 N TYR A 4 6.775 8.744 0.663 1.00 1.00 N ATOM 63 CA TYR A 4 6.002 9.825 0.038 1.00 1.00 C ATOM 64 C TYR A 4 6.152 9.807 -1.483 1.00 1.00 C ATOM 65 O TYR A 4 5.337 10.385 -2.201 1.00 1.00 O ATOM 66 CB TYR A 4 6.406 11.199 0.621 1.00 1.00 C ATOM 67 CG TYR A 4 7.822 11.597 0.195 1.00 1.00 C ATOM 68 CD1 TYR A 4 8.031 12.198 -1.061 1.00 1.00 C ATOM 69 CD2 TYR A 4 8.918 11.387 1.051 1.00 1.00 C ATOM 70 CE1 TYR A 4 9.318 12.581 -1.452 1.00 1.00 C ATOM 71 CE2 TYR A 4 10.203 11.777 0.656 1.00 1.00 C ATOM 72 CZ TYR A 4 10.404 12.372 -0.595 1.00 1.00 C ATOM 73 OH TYR A 4 11.671 12.756 -0.982 1.00 1.00 O ATOM 0 H TYR A 4 7.515 9.056 1.292 1.00 1.00 H new ATOM 0 HA TYR A 4 4.949 9.658 0.267 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.698 11.958 0.289 1.00 1.00 H new ATOM 0 HB3 TYR A 4 6.349 11.164 1.709 1.00 1.00 H new ATOM 0 HD1 TYR A 4 7.195 12.364 -1.724 1.00 1.00 H new ATOM 0 HD2 TYR A 4 8.768 10.924 2.015 1.00 1.00 H new ATOM 0 HE1 TYR A 4 9.474 13.039 -2.418 1.00 1.00 H new ATOM 0 HE2 TYR A 4 11.041 11.618 1.318 1.00 1.00 H new ATOM 0 HH TYR A 4 12.310 12.540 -0.271 1.00 1.00 H new ATOM 83 N THR A 5 7.186 9.126 -1.969 1.00 1.00 N ATOM 84 CA THR A 5 7.418 9.019 -3.409 1.00 1.00 C ATOM 85 C THR A 5 6.248 8.289 -4.079 1.00 1.00 C ATOM 86 O THR A 5 5.760 8.724 -5.122 1.00 1.00 O ATOM 87 CB THR A 5 8.748 8.287 -3.675 1.00 1.00 C ATOM 88 OG1 THR A 5 9.769 8.877 -2.887 1.00 1.00 O ATOM 89 CG2 THR A 5 9.129 8.377 -5.159 1.00 1.00 C ATOM 0 H THR A 5 7.874 8.642 -1.392 1.00 1.00 H new ATOM 0 HA THR A 5 7.485 10.019 -3.836 1.00 1.00 H new ATOM 0 HB THR A 5 8.632 7.236 -3.411 1.00 1.00 H new ATOM 0 HG1 THR A 5 10.617 8.414 -3.051 1.00 1.00 H new ATOM 0 HG21 THR A 5 10.071 7.854 -5.325 1.00 1.00 H new ATOM 0 HG22 THR A 5 8.347 7.918 -5.764 1.00 1.00 H new ATOM 0 HG23 THR A 5 9.240 9.423 -5.443 1.00 1.00 H new ATOM 97 N ILE A 6 5.788 7.186 -3.469 1.00 1.00 N ATOM 98 CA ILE A 6 4.659 6.428 -4.025 1.00 1.00 C ATOM 99 C ILE A 6 3.424 7.331 -4.027 1.00 1.00 C ATOM 100 O ILE A 6 2.678 7.379 -5.000 1.00 1.00 O ATOM 101 CB ILE A 6 4.375 5.141 -3.183 1.00 1.00 C ATOM 102 CG1 ILE A 6 5.550 4.129 -3.325 1.00 1.00 C ATOM 103 CG2 ILE A 6 3.066 4.445 -3.665 1.00 1.00 C ATOM 104 CD1 ILE A 6 6.851 4.656 -2.700 1.00 1.00 C ATOM 0 H ILE A 6 6.173 6.805 -2.605 1.00 1.00 H new ATOM 0 HA ILE A 6 4.903 6.114 -5.040 1.00 1.00 H new ATOM 0 HB ILE A 6 4.268 5.444 -2.142 1.00 1.00 H new ATOM 0 HG12 ILE A 6 5.276 3.188 -2.849 1.00 1.00 H new ATOM 0 HG13 ILE A 6 5.717 3.915 -4.381 1.00 1.00 H new ATOM 0 HG21 ILE A 6 2.887 3.552 -3.066 1.00 1.00 H new ATOM 0 HG22 ILE A 6 2.227 5.131 -3.553 1.00 1.00 H new ATOM 0 HG23 ILE A 6 3.168 4.164 -4.713 1.00 1.00 H new ATOM 0 HD11 ILE A 6 7.641 3.915 -2.824 1.00 1.00 H new ATOM 0 HD12 ILE A 6 7.142 5.583 -3.194 1.00 1.00 H new ATOM 0 HD13 ILE A 6 6.694 4.844 -1.638 1.00 1.00 H new ATOM 116 N LYS A 7 3.224 8.034 -2.918 1.00 1.00 N ATOM 117 CA LYS A 7 2.080 8.928 -2.772 1.00 1.00 C ATOM 118 C LYS A 7 2.092 10.027 -3.828 1.00 1.00 C ATOM 119 O LYS A 7 1.082 10.269 -4.491 1.00 1.00 O ATOM 120 CB LYS A 7 2.132 9.554 -1.360 1.00 1.00 C ATOM 121 CG LYS A 7 0.980 10.556 -1.140 1.00 1.00 C ATOM 122 CD LYS A 7 1.022 11.095 0.298 1.00 1.00 C ATOM 123 CE LYS A 7 -0.116 12.100 0.509 1.00 1.00 C ATOM 124 NZ LYS A 7 -0.076 12.607 1.910 1.00 1.00 N ATOM 0 H LYS A 7 3.840 8.002 -2.105 1.00 1.00 H new ATOM 0 HA LYS A 7 1.161 8.357 -2.906 1.00 1.00 H new ATOM 0 HB2 LYS A 7 2.077 8.765 -0.610 1.00 1.00 H new ATOM 0 HB3 LYS A 7 3.087 10.061 -1.221 1.00 1.00 H new ATOM 0 HG2 LYS A 7 1.063 11.380 -1.849 1.00 1.00 H new ATOM 0 HG3 LYS A 7 0.023 10.070 -1.327 1.00 1.00 H new ATOM 0 HD2 LYS A 7 0.929 10.273 1.007 1.00 1.00 H new ATOM 0 HD3 LYS A 7 1.982 11.574 0.489 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -0.019 12.929 -0.192 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -1.077 11.625 0.310 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -0.848 13.289 2.055 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -0.189 11.812 2.570 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 0.836 13.075 2.084 1.00 1.00 H new ATOM 138 N LEU A 8 3.219 10.714 -3.958 1.00 1.00 N ATOM 139 CA LEU A 8 3.321 11.809 -4.917 1.00 1.00 C ATOM 140 C LEU A 8 3.253 11.251 -6.328 1.00 1.00 C ATOM 141 O LEU A 8 2.616 11.810 -7.210 1.00 1.00 O ATOM 142 CB LEU A 8 4.636 12.589 -4.700 1.00 1.00 C ATOM 143 CG LEU A 8 4.642 13.919 -5.521 1.00 1.00 C ATOM 144 CD1 LEU A 8 3.578 14.935 -4.987 1.00 1.00 C ATOM 145 CD2 LEU A 8 6.041 14.554 -5.456 1.00 1.00 C ATOM 0 H LEU A 8 4.067 10.537 -3.419 1.00 1.00 H new ATOM 0 HA LEU A 8 2.491 12.499 -4.769 1.00 1.00 H new ATOM 0 HB2 LEU A 8 4.760 12.811 -3.640 1.00 1.00 H new ATOM 0 HB3 LEU A 8 5.483 11.970 -4.997 1.00 1.00 H new ATOM 0 HG LEU A 8 4.385 13.679 -6.553 1.00 1.00 H new ATOM 0 HD11 LEU A 8 3.614 15.846 -5.584 1.00 1.00 H new ATOM 0 HD12 LEU A 8 2.584 14.493 -5.059 1.00 1.00 H new ATOM 0 HD13 LEU A 8 3.794 15.174 -3.946 1.00 1.00 H new ATOM 0 HD21 LEU A 8 6.046 15.482 -6.028 1.00 1.00 H new ATOM 0 HD22 LEU A 8 6.296 14.767 -4.418 1.00 1.00 H new ATOM 0 HD23 LEU A 8 6.773 13.864 -5.876 1.00 1.00 H new ATOM 157 N ALA A 9 3.921 10.130 -6.528 1.00 1.00 N ATOM 158 CA ALA A 9 3.934 9.482 -7.838 1.00 1.00 C ATOM 159 C ALA A 9 2.497 9.190 -8.286 1.00 1.00 C ATOM 160 O ALA A 9 2.142 9.383 -9.447 1.00 1.00 O ATOM 161 CB ALA A 9 4.745 8.177 -7.771 1.00 1.00 C ATOM 0 H ALA A 9 4.460 9.647 -5.809 1.00 1.00 H new ATOM 0 HA ALA A 9 4.402 10.148 -8.562 1.00 1.00 H new ATOM 0 HB1 ALA A 9 4.749 7.701 -8.751 1.00 1.00 H new ATOM 0 HB2 ALA A 9 5.769 8.400 -7.471 1.00 1.00 H new ATOM 0 HB3 ALA A 9 4.292 7.504 -7.043 1.00 1.00 H new ATOM 167 N LYS A 10 1.683 8.746 -7.332 1.00 1.00 N ATOM 168 CA LYS A 10 0.270 8.448 -7.579 1.00 1.00 C ATOM 169 C LYS A 10 -0.486 9.748 -7.866 1.00 1.00 C ATOM 170 O LYS A 10 -1.353 9.799 -8.738 1.00 1.00 O ATOM 171 CB LYS A 10 -0.315 7.724 -6.330 1.00 1.00 C ATOM 172 CG LYS A 10 -1.602 6.893 -6.677 1.00 1.00 C ATOM 173 CD LYS A 10 -1.236 5.463 -7.219 1.00 1.00 C ATOM 174 CE LYS A 10 -0.966 4.473 -6.063 1.00 1.00 C ATOM 175 NZ LYS A 10 -2.181 4.365 -5.206 1.00 1.00 N ATOM 0 H LYS A 10 1.980 8.582 -6.370 1.00 1.00 H new ATOM 0 HA LYS A 10 0.165 7.797 -8.447 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.441 7.061 -5.909 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -0.556 8.461 -5.564 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -2.225 6.798 -5.788 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -2.191 7.426 -7.423 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -2.051 5.088 -7.838 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.355 5.529 -7.857 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -0.702 3.494 -6.463 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -0.118 4.814 -5.469 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -2.198 3.434 -4.744 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -2.162 5.111 -4.481 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -3.032 4.475 -5.794 1.00 1.00 H new ATOM 189 N PHE A 11 -0.142 10.798 -7.117 1.00 1.00 N ATOM 190 CA PHE A 11 -0.779 12.105 -7.288 1.00 1.00 C ATOM 191 C PHE A 11 -0.510 12.611 -8.698 1.00 1.00 C ATOM 192 O PHE A 11 -1.423 12.972 -9.435 1.00 1.00 O ATOM 193 CB PHE A 11 -0.197 13.077 -6.244 1.00 1.00 C ATOM 194 CG PHE A 11 -0.899 14.434 -6.281 1.00 1.00 C ATOM 195 CD1 PHE A 11 -2.254 14.524 -5.918 1.00 1.00 C ATOM 196 CD2 PHE A 11 -0.203 15.606 -6.653 1.00 1.00 C ATOM 197 CE1 PHE A 11 -2.905 15.762 -5.927 1.00 1.00 C ATOM 198 CE2 PHE A 11 -0.863 16.841 -6.661 1.00 1.00 C ATOM 199 CZ PHE A 11 -2.213 16.919 -6.298 1.00 1.00 C ATOM 0 H PHE A 11 0.572 10.769 -6.389 1.00 1.00 H new ATOM 0 HA PHE A 11 -1.857 12.028 -7.144 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -0.295 12.644 -5.249 1.00 1.00 H new ATOM 0 HB3 PHE A 11 0.869 13.214 -6.428 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -2.794 13.634 -5.631 1.00 1.00 H new ATOM 0 HD2 PHE A 11 0.839 15.549 -6.931 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -3.946 15.824 -5.646 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -0.330 17.735 -6.948 1.00 1.00 H new ATOM 0 HZ PHE A 11 -2.720 17.873 -6.305 1.00 1.00 H new ATOM 209 N LEU A 12 0.763 12.586 -9.066 1.00 1.00 N ATOM 210 CA LEU A 12 1.198 12.999 -10.400 1.00 1.00 C ATOM 211 C LEU A 12 0.675 12.018 -11.446 1.00 1.00 C ATOM 212 O LEU A 12 0.286 12.412 -12.541 1.00 1.00 O ATOM 213 CB LEU A 12 2.737 13.022 -10.458 1.00 1.00 C ATOM 214 CG LEU A 12 3.328 14.057 -9.462 1.00 1.00 C ATOM 215 CD1 LEU A 12 4.863 13.893 -9.419 1.00 1.00 C ATOM 216 CD2 LEU A 12 2.964 15.512 -9.862 1.00 1.00 C ATOM 0 H LEU A 12 1.522 12.282 -8.456 1.00 1.00 H new ATOM 0 HA LEU A 12 0.805 13.994 -10.607 1.00 1.00 H new ATOM 0 HB2 LEU A 12 3.126 12.030 -10.227 1.00 1.00 H new ATOM 0 HB3 LEU A 12 3.061 13.264 -11.470 1.00 1.00 H new ATOM 0 HG LEU A 12 2.900 13.871 -8.477 1.00 1.00 H new ATOM 0 HD11 LEU A 12 5.287 14.616 -8.722 1.00 1.00 H new ATOM 0 HD12 LEU A 12 5.112 12.884 -9.091 1.00 1.00 H new ATOM 0 HD13 LEU A 12 5.275 14.063 -10.414 1.00 1.00 H new ATOM 0 HD21 LEU A 12 3.395 16.206 -9.141 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.360 15.727 -10.854 1.00 1.00 H new ATOM 0 HD23 LEU A 12 1.880 15.626 -9.872 1.00 1.00 H new ATOM 228 N GLY A 13 0.707 10.731 -11.104 1.00 1.00 N ATOM 229 CA GLY A 13 0.269 9.681 -12.019 1.00 1.00 C ATOM 230 C GLY A 13 -1.214 9.792 -12.343 1.00 1.00 C ATOM 231 O GLY A 13 -1.703 9.175 -13.288 1.00 1.00 O ATOM 0 H GLY A 13 1.032 10.391 -10.199 1.00 1.00 H new ATOM 0 HA2 GLY A 13 0.847 9.739 -12.941 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.472 8.706 -11.576 1.00 1.00 H new ATOM 235 N GLY A 14 -1.930 10.594 -11.562 1.00 1.00 N ATOM 236 CA GLY A 14 -3.365 10.816 -11.793 1.00 1.00 C ATOM 237 C GLY A 14 -3.538 12.042 -12.682 1.00 1.00 C ATOM 238 O GLY A 14 -4.330 12.044 -13.624 1.00 1.00 O ATOM 0 H GLY A 14 -1.548 11.102 -10.765 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -3.810 9.941 -12.267 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -3.881 10.962 -10.844 1.00 1.00 H new ATOM 242 N ILE A 15 -2.776 13.084 -12.358 1.00 1.00 N ATOM 243 CA ILE A 15 -2.801 14.346 -13.098 1.00 1.00 C ATOM 244 C ILE A 15 -2.131 14.186 -14.456 1.00 1.00 C ATOM 245 O ILE A 15 -2.507 14.858 -15.412 1.00 1.00 O ATOM 246 CB ILE A 15 -2.072 15.432 -12.270 1.00 1.00 C ATOM 247 CG1 ILE A 15 -2.756 15.583 -10.880 1.00 1.00 C ATOM 248 CG2 ILE A 15 -2.093 16.796 -13.004 1.00 1.00 C ATOM 249 CD1 ILE A 15 -1.863 16.406 -9.946 1.00 1.00 C ATOM 0 H ILE A 15 -2.123 13.078 -11.575 1.00 1.00 H new ATOM 0 HA ILE A 15 -3.837 14.643 -13.264 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.035 15.122 -12.140 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -3.725 16.069 -10.993 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -2.941 14.600 -10.447 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.574 17.542 -12.401 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.594 16.698 -13.968 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -3.125 17.110 -13.160 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -2.348 16.508 -8.975 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -0.904 15.902 -9.822 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -1.700 17.394 -10.376 1.00 1.00 H new ATOM 261 N VAL A 16 -1.115 13.320 -14.547 1.00 1.00 N ATOM 262 CA VAL A 16 -0.407 13.148 -15.820 1.00 1.00 C ATOM 263 C VAL A 16 -1.412 12.815 -16.926 1.00 1.00 C ATOM 264 O VAL A 16 -1.344 13.334 -18.039 1.00 1.00 O ATOM 265 CB VAL A 16 0.670 12.029 -15.699 1.00 1.00 C ATOM 266 CG1 VAL A 16 0.018 10.632 -15.598 1.00 1.00 C ATOM 267 CG2 VAL A 16 1.608 12.072 -16.919 1.00 1.00 C ATOM 0 H VAL A 16 -0.772 12.743 -13.779 1.00 1.00 H new ATOM 0 HA VAL A 16 0.102 14.078 -16.074 1.00 1.00 H new ATOM 0 HB VAL A 16 1.241 12.208 -14.788 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.796 9.873 -15.515 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.623 10.593 -14.718 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -0.579 10.444 -16.490 1.00 1.00 H new ATOM 0 HG21 VAL A 16 2.359 11.287 -16.828 1.00 1.00 H new ATOM 0 HG22 VAL A 16 1.029 11.917 -17.829 1.00 1.00 H new ATOM 0 HG23 VAL A 16 2.102 13.043 -16.964 1.00 1.00 H new ATOM 277 N ARG A 17 -2.354 11.948 -16.574 1.00 1.00 N ATOM 278 CA ARG A 17 -3.407 11.527 -17.484 1.00 1.00 C ATOM 279 C ARG A 17 -4.321 12.732 -17.783 1.00 1.00 C ATOM 280 O ARG A 17 -4.751 12.944 -18.916 1.00 1.00 O ATOM 281 CB ARG A 17 -4.202 10.353 -16.812 1.00 1.00 C ATOM 282 CG ARG A 17 -4.672 9.297 -17.838 1.00 1.00 C ATOM 283 CD ARG A 17 -5.609 9.919 -18.882 1.00 1.00 C ATOM 284 NE ARG A 17 -6.148 8.869 -19.757 1.00 1.00 N ATOM 285 CZ ARG A 17 -6.781 9.154 -20.901 1.00 1.00 C ATOM 286 NH1 ARG A 17 -6.968 10.396 -21.259 1.00 1.00 N ATOM 287 NH2 ARG A 17 -7.214 8.185 -21.661 1.00 1.00 N ATOM 0 H ARG A 17 -2.408 11.519 -15.650 1.00 1.00 H new ATOM 0 HA ARG A 17 -2.995 11.172 -18.429 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -3.572 9.873 -16.063 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -5.068 10.757 -16.288 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -3.807 8.859 -18.336 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -5.186 8.487 -17.321 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -6.424 10.444 -18.385 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -5.069 10.657 -19.475 1.00 1.00 H new ATOM 0 HE ARG A 17 -6.036 7.893 -19.484 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -6.631 11.154 -20.666 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -7.451 10.608 -22.132 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -7.069 7.215 -21.382 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -7.697 8.398 -22.534 1.00 1.00 H new ATOM 301 N ALA A 18 -4.616 13.515 -16.739 1.00 1.00 N ATOM 302 CA ALA A 18 -5.492 14.681 -16.880 1.00 1.00 C ATOM 303 C ALA A 18 -4.957 15.672 -17.916 1.00 1.00 C ATOM 304 O ALA A 18 -5.732 16.271 -18.659 1.00 1.00 O ATOM 305 CB ALA A 18 -5.662 15.393 -15.528 1.00 1.00 C ATOM 0 H ALA A 18 -4.263 13.363 -15.794 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.460 14.317 -17.225 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.316 16.257 -15.651 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.103 14.704 -14.807 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -4.688 15.723 -15.166 1.00 1.00 H new ATOM 311 N MET A 19 -3.635 15.846 -17.967 1.00 1.00 N ATOM 312 CA MET A 19 -3.027 16.767 -18.914 1.00 1.00 C ATOM 313 C MET A 19 -3.357 16.366 -20.349 1.00 1.00 C ATOM 314 O MET A 19 -3.917 17.148 -21.116 1.00 1.00 O ATOM 315 CB MET A 19 -1.507 16.717 -18.722 1.00 1.00 C ATOM 316 CG MET A 19 -1.104 17.345 -17.381 1.00 1.00 C ATOM 317 SD MET A 19 0.696 17.268 -17.203 1.00 1.00 S ATOM 318 CE MET A 19 0.841 18.380 -15.783 1.00 1.00 C ATOM 0 H MET A 19 -2.971 15.360 -17.363 1.00 1.00 H new ATOM 0 HA MET A 19 -3.413 17.771 -18.737 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.165 15.683 -18.761 1.00 1.00 H new ATOM 0 HB3 MET A 19 -1.016 17.246 -19.538 1.00 1.00 H new ATOM 0 HG2 MET A 19 -1.442 18.380 -17.335 1.00 1.00 H new ATOM 0 HG3 MET A 19 -1.585 16.816 -16.559 1.00 1.00 H new ATOM 0 HE1 MET A 19 1.890 18.476 -15.502 1.00 1.00 H new ATOM 0 HE2 MET A 19 0.445 19.360 -16.047 1.00 1.00 H new ATOM 0 HE3 MET A 19 0.276 17.974 -14.944 1.00 1.00 H new ATOM 328 N LEU A 20 -3.007 15.134 -20.696 1.00 1.00 N ATOM 329 CA LEU A 20 -3.269 14.616 -22.039 1.00 1.00 C ATOM 330 C LEU A 20 -4.776 14.606 -22.275 1.00 1.00 C ATOM 331 O LEU A 20 -5.260 14.934 -23.356 1.00 1.00 O ATOM 332 CB LEU A 20 -2.704 13.179 -22.170 1.00 1.00 C ATOM 333 CG LEU A 20 -1.184 13.185 -22.481 1.00 1.00 C ATOM 334 CD1 LEU A 20 -0.403 13.940 -21.384 1.00 1.00 C ATOM 335 CD2 LEU A 20 -0.682 11.731 -22.566 1.00 1.00 C ATOM 0 H LEU A 20 -2.543 14.475 -20.071 1.00 1.00 H new ATOM 0 HA LEU A 20 -2.783 15.250 -22.781 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -2.884 12.632 -21.245 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.235 12.650 -22.961 1.00 1.00 H new ATOM 0 HG LEU A 20 -1.020 13.694 -23.431 1.00 1.00 H new ATOM 0 HD11 LEU A 20 0.660 13.931 -21.623 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -0.755 14.970 -21.331 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -0.563 13.452 -20.422 1.00 1.00 H new ATOM 0 HD21 LEU A 20 0.386 11.727 -22.784 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -0.860 11.229 -21.615 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -1.216 11.207 -23.359 1.00 1.00 H new ATOM 347 N GLY A 21 -5.503 14.230 -21.236 1.00 1.00 N ATOM 348 CA GLY A 21 -6.960 14.180 -21.303 1.00 1.00 C ATOM 349 C GLY A 21 -7.515 15.574 -21.556 1.00 1.00 C ATOM 350 O GLY A 21 -8.530 15.747 -22.232 1.00 1.00 O ATOM 0 H GLY A 21 -5.112 13.954 -20.335 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -7.273 13.504 -22.099 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -7.362 13.783 -20.371 1.00 1.00 H new ATOM 354 N SER A 22 -6.820 16.567 -20.995 1.00 1.00 N ATOM 355 CA SER A 22 -7.206 17.977 -21.131 1.00 1.00 C ATOM 356 C SER A 22 -6.727 18.553 -22.464 1.00 1.00 C ATOM 357 O SER A 22 -7.292 19.524 -22.969 1.00 1.00 O ATOM 358 CB SER A 22 -6.591 18.783 -19.982 1.00 1.00 C ATOM 359 OG SER A 22 -6.996 20.140 -20.088 1.00 1.00 O ATOM 0 H SER A 22 -5.979 16.420 -20.437 1.00 1.00 H new ATOM 0 HA SER A 22 -8.294 18.041 -21.098 1.00 1.00 H new ATOM 0 HB2 SER A 22 -6.908 18.371 -19.024 1.00 1.00 H new ATOM 0 HB3 SER A 22 -5.504 18.713 -20.015 1.00 1.00 H new ATOM 0 HG SER A 22 -6.605 20.657 -19.353 1.00 1.00 H new ATOM 365 N PHE A 23 -5.675 17.954 -23.021 1.00 1.00 N ATOM 366 CA PHE A 23 -5.113 18.415 -24.291 1.00 1.00 C ATOM 367 C PHE A 23 -6.144 18.297 -25.415 1.00 1.00 C ATOM 368 O PHE A 23 -6.268 19.192 -26.251 1.00 1.00 O ATOM 369 CB PHE A 23 -3.855 17.595 -24.643 1.00 1.00 C ATOM 370 CG PHE A 23 -3.203 18.156 -25.910 1.00 1.00 C ATOM 371 CD1 PHE A 23 -2.397 19.308 -25.829 1.00 1.00 C ATOM 372 CD2 PHE A 23 -3.413 17.543 -27.160 1.00 1.00 C ATOM 373 CE1 PHE A 23 -1.808 19.834 -26.985 1.00 1.00 C ATOM 374 CE2 PHE A 23 -2.821 18.075 -28.312 1.00 1.00 C ATOM 375 CZ PHE A 23 -2.020 19.218 -28.225 1.00 1.00 C ATOM 0 H PHE A 23 -5.196 17.151 -22.615 1.00 1.00 H new ATOM 0 HA PHE A 23 -4.838 19.464 -24.183 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -3.147 17.626 -23.815 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -4.123 16.549 -24.794 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -2.233 19.786 -24.874 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -4.032 16.661 -27.230 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -1.189 20.717 -26.921 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -2.983 17.602 -29.269 1.00 1.00 H new ATOM 0 HZ PHE A 23 -1.564 19.626 -29.115 1.00 1.00 H new ATOM 385 N ARG A 24 -6.862 17.176 -25.440 1.00 1.00 N ATOM 386 CA ARG A 24 -7.865 16.934 -26.475 1.00 1.00 C ATOM 387 C ARG A 24 -8.950 18.015 -26.457 1.00 1.00 C ATOM 388 O ARG A 24 -9.904 17.929 -25.682 1.00 1.00 O ATOM 389 CB ARG A 24 -8.518 15.560 -26.246 1.00 1.00 C ATOM 390 CG ARG A 24 -7.464 14.446 -26.357 1.00 1.00 C ATOM 391 CD ARG A 24 -8.112 13.084 -26.073 1.00 1.00 C ATOM 392 NE ARG A 24 -9.140 12.794 -27.073 1.00 1.00 N ATOM 393 CZ ARG A 24 -9.907 11.702 -26.994 1.00 1.00 C ATOM 394 NH1 ARG A 24 -9.770 10.868 -25.995 1.00 1.00 N ATOM 395 NH2 ARG A 24 -10.812 11.473 -27.907 1.00 1.00 N ATOM 0 H ARG A 24 -6.769 16.423 -24.758 1.00 1.00 H new ATOM 0 HA ARG A 24 -7.367 16.958 -27.444 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -8.986 15.531 -25.262 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -9.308 15.398 -26.979 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -7.024 14.448 -27.354 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -6.654 14.628 -25.650 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -7.352 12.302 -26.085 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -8.554 13.084 -25.077 1.00 1.00 H new ATOM 0 HE ARG A 24 -9.275 13.441 -27.850 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -9.075 11.049 -25.271 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -10.358 10.037 -25.940 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -10.933 12.127 -28.680 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -11.397 10.640 -27.847 1.00 1.00 H new ATOM 409 N LYS A 25 -8.806 19.019 -27.338 1.00 1.00 N ATOM 410 CA LYS A 25 -9.780 20.123 -27.464 1.00 1.00 C ATOM 411 C LYS A 25 -10.257 20.215 -28.917 1.00 1.00 C ATOM 412 O LYS A 25 -9.531 20.698 -29.787 1.00 1.00 O ATOM 413 CB LYS A 25 -9.130 21.459 -27.051 1.00 1.00 C ATOM 414 CG LYS A 25 -8.781 21.440 -25.552 1.00 1.00 C ATOM 415 CD LYS A 25 -8.178 22.793 -25.145 1.00 1.00 C ATOM 416 CE LYS A 25 -7.854 22.791 -23.647 1.00 1.00 C ATOM 417 NZ LYS A 25 -7.308 24.121 -23.253 1.00 1.00 N ATOM 0 H LYS A 25 -8.017 19.091 -27.981 1.00 1.00 H new ATOM 0 HA LYS A 25 -10.628 19.925 -26.808 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -8.229 21.630 -27.639 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -9.811 22.284 -27.263 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -9.675 21.237 -24.963 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -8.073 20.638 -25.343 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -7.273 22.986 -25.721 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -8.878 23.596 -25.373 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -8.752 22.570 -23.070 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -7.130 22.008 -23.422 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -7.088 24.119 -22.236 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -6.441 24.315 -23.794 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -8.013 24.859 -23.453 1.00 1.00 H new ATOM 431 N ASP A 26 -11.481 19.744 -29.172 1.00 1.00 N ATOM 432 CA ASP A 26 -12.052 19.774 -30.522 1.00 1.00 C ATOM 433 C ASP A 26 -12.412 21.205 -30.914 1.00 1.00 C ATOM 434 O ASP A 26 -12.794 21.961 -30.037 1.00 1.00 O ATOM 435 CB ASP A 26 -13.306 18.888 -30.570 1.00 1.00 C ATOM 436 CG ASP A 26 -12.938 17.442 -30.240 1.00 1.00 C ATOM 437 OD1 ASP A 26 -11.886 17.008 -30.679 1.00 1.00 O ATOM 438 OD2 ASP A 26 -13.709 16.796 -29.551 1.00 1.00 O ATOM 0 H ASP A 26 -12.094 19.339 -28.464 1.00 1.00 H new ATOM 0 HA ASP A 26 -11.313 19.395 -31.228 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -14.047 19.254 -29.860 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -13.760 18.940 -31.560 1.00 1.00 H new TER 443 ASP A 26