USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 157 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 Set 1.1: A 12 SER OG : rot -26:sc= 0.46 USER MOD Set 1.2: A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0533 K(o=-0.053,f=-0.72) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 162:sc= -9.31! (180deg=-12.7!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.675 USER MOD Single : A 9 SER OG : rot 180:sc= -0.197 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 103:sc= -1.71! USER MOD Single : A 18 THR OG1 : rot 161:sc= 1.77 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0792 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.576 -1.885 18.746 1.00 1.00 N ATOM 2 CA ASP A 1 10.549 -1.584 17.707 1.00 1.00 C ATOM 3 C ASP A 1 9.916 -2.882 17.201 1.00 1.00 C ATOM 4 O ASP A 1 8.712 -3.048 17.225 1.00 1.00 O ATOM 5 CB ASP A 1 11.312 -0.885 16.581 1.00 1.00 C ATOM 6 CG ASP A 1 10.415 0.177 15.940 1.00 1.00 C ATOM 7 OD1 ASP A 1 9.590 0.732 16.646 1.00 1.00 O ATOM 8 OD2 ASP A 1 10.569 0.416 14.752 1.00 1.00 O ATOM 0 H1 ASP A 1 12.000 -0.997 19.083 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.128 -2.379 19.544 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.317 -2.489 18.337 1.00 1.00 H new ATOM 0 HA ASP A 1 9.740 -0.964 18.094 1.00 1.00 H new ATOM 0 HB2 ASP A 1 12.218 -0.423 16.973 1.00 1.00 H new ATOM 0 HB3 ASP A 1 11.624 -1.613 15.832 1.00 1.00 H new ATOM 14 N PHE A 2 10.717 -3.806 16.747 1.00 1.00 N ATOM 15 CA PHE A 2 10.159 -5.092 16.243 1.00 1.00 C ATOM 16 C PHE A 2 9.158 -5.658 17.251 1.00 1.00 C ATOM 17 O PHE A 2 8.091 -6.116 16.889 1.00 1.00 O ATOM 18 CB PHE A 2 11.365 -6.018 16.097 1.00 1.00 C ATOM 19 CG PHE A 2 10.901 -7.391 15.679 1.00 1.00 C ATOM 20 CD1 PHE A 2 10.524 -7.627 14.352 1.00 1.00 C ATOM 21 CD2 PHE A 2 10.849 -8.428 16.618 1.00 1.00 C ATOM 22 CE1 PHE A 2 10.095 -8.902 13.962 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.419 -9.703 16.227 1.00 1.00 C ATOM 24 CZ PHE A 2 10.043 -9.939 14.900 1.00 1.00 C ATOM 0 H PHE A 2 11.733 -3.726 16.703 1.00 1.00 H new ATOM 0 HA PHE A 2 9.626 -4.974 15.300 1.00 1.00 H new ATOM 0 HB2 PHE A 2 12.057 -5.616 15.357 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.907 -6.078 17.041 1.00 1.00 H new ATOM 0 HD1 PHE A 2 10.564 -6.826 13.629 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.140 -8.246 17.642 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.805 -9.085 12.938 1.00 1.00 H new ATOM 0 HE2 PHE A 2 10.378 -10.504 16.950 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.712 -10.922 14.600 1.00 1.00 H new ATOM 34 N LEU A 3 9.484 -5.623 18.514 1.00 1.00 N ATOM 35 CA LEU A 3 8.538 -6.151 19.535 1.00 1.00 C ATOM 36 C LEU A 3 7.262 -5.308 19.527 1.00 1.00 C ATOM 37 O LEU A 3 6.205 -5.753 19.929 1.00 1.00 O ATOM 38 CB LEU A 3 9.267 -6.015 20.870 1.00 1.00 C ATOM 39 CG LEU A 3 9.695 -7.401 21.359 1.00 1.00 C ATOM 40 CD1 LEU A 3 11.221 -7.510 21.314 1.00 1.00 C ATOM 41 CD2 LEU A 3 9.211 -7.610 22.795 1.00 1.00 C ATOM 0 H LEU A 3 10.361 -5.253 18.881 1.00 1.00 H new ATOM 0 HA LEU A 3 8.249 -7.185 19.345 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.140 -5.372 20.757 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.616 -5.543 21.606 1.00 1.00 H new ATOM 0 HG LEU A 3 9.257 -8.163 20.715 1.00 1.00 H new ATOM 0 HD11 LEU A 3 11.526 -8.497 21.662 1.00 1.00 H new ATOM 0 HD12 LEU A 3 11.566 -7.364 20.290 1.00 1.00 H new ATOM 0 HD13 LEU A 3 11.659 -6.747 21.957 1.00 1.00 H new ATOM 0 HD21 LEU A 3 9.516 -8.597 23.142 1.00 1.00 H new ATOM 0 HD22 LEU A 3 9.647 -6.848 23.441 1.00 1.00 H new ATOM 0 HD23 LEU A 3 8.124 -7.534 22.827 1.00 1.00 H new ATOM 53 N ASN A 4 7.355 -4.093 19.058 1.00 1.00 N ATOM 54 CA ASN A 4 6.153 -3.218 19.010 1.00 1.00 C ATOM 55 C ASN A 4 5.160 -3.759 17.979 1.00 1.00 C ATOM 56 O ASN A 4 3.964 -3.753 18.194 1.00 1.00 O ATOM 57 CB ASN A 4 6.675 -1.845 18.585 1.00 1.00 C ATOM 58 CG ASN A 4 5.977 -0.758 19.405 1.00 1.00 C ATOM 59 OD1 ASN A 4 4.833 -0.907 19.782 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.623 0.337 19.699 1.00 1.00 N ATOM 0 H ASN A 4 8.214 -3.670 18.706 1.00 1.00 H new ATOM 0 HA ASN A 4 5.632 -3.172 19.966 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.753 -1.792 18.734 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.492 -1.688 17.522 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.167 1.067 20.245 1.00 1.00 H new ATOM 0 HD22 ASN A 4 7.584 0.463 19.382 1.00 1.00 H new ATOM 67 N SER A 5 5.646 -4.232 16.863 1.00 1.00 N ATOM 68 CA SER A 5 4.724 -4.776 15.826 1.00 1.00 C ATOM 69 C SER A 5 4.114 -6.092 16.312 1.00 1.00 C ATOM 70 O SER A 5 2.915 -6.282 16.272 1.00 1.00 O ATOM 71 CB SER A 5 5.599 -5.008 14.594 1.00 1.00 C ATOM 72 OG SER A 5 4.786 -4.968 13.428 1.00 1.00 O ATOM 0 H SER A 5 6.637 -4.265 16.626 1.00 1.00 H new ATOM 0 HA SER A 5 3.897 -4.100 15.609 1.00 1.00 H new ATOM 0 HB2 SER A 5 6.376 -4.246 14.536 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.103 -5.972 14.667 1.00 1.00 H new ATOM 0 HG SER A 5 5.343 -5.115 12.635 1.00 1.00 H new ATOM 78 N ALA A 6 4.927 -7.000 16.779 1.00 1.00 N ATOM 79 CA ALA A 6 4.383 -8.296 17.275 1.00 1.00 C ATOM 80 C ALA A 6 3.339 -8.030 18.360 1.00 1.00 C ATOM 81 O ALA A 6 2.466 -8.838 18.611 1.00 1.00 O ATOM 82 CB ALA A 6 5.587 -9.037 17.856 1.00 1.00 C ATOM 0 H ALA A 6 5.940 -6.901 16.838 1.00 1.00 H new ATOM 0 HA ALA A 6 3.896 -8.875 16.490 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.267 -10.004 18.243 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.333 -9.187 17.076 1.00 1.00 H new ATOM 0 HB3 ALA A 6 6.021 -8.448 18.664 1.00 1.00 H new ATOM 88 N MET A 7 3.421 -6.896 19.001 1.00 1.00 N ATOM 89 CA MET A 7 2.438 -6.564 20.068 1.00 1.00 C ATOM 90 C MET A 7 1.183 -5.943 19.450 1.00 1.00 C ATOM 91 O MET A 7 0.072 -6.293 19.796 1.00 1.00 O ATOM 92 CB MET A 7 3.151 -5.551 20.961 1.00 1.00 C ATOM 93 CG MET A 7 3.444 -6.185 22.321 1.00 1.00 C ATOM 94 SD MET A 7 2.186 -5.663 23.512 1.00 1.00 S ATOM 95 CE MET A 7 0.749 -5.892 22.437 1.00 1.00 C ATOM 0 H MET A 7 4.130 -6.183 18.830 1.00 1.00 H new ATOM 0 HA MET A 7 2.118 -7.444 20.626 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.080 -5.227 20.491 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.532 -4.663 21.088 1.00 1.00 H new ATOM 0 HG2 MET A 7 3.450 -7.272 22.234 1.00 1.00 H new ATOM 0 HG3 MET A 7 4.434 -5.888 22.667 1.00 1.00 H new ATOM 0 HE1 MET A 7 -0.155 -5.938 23.044 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.678 -5.056 21.742 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.858 -6.821 21.877 1.00 1.00 H new ATOM 105 N SER A 8 1.350 -5.021 18.540 1.00 1.00 N ATOM 106 CA SER A 8 0.160 -4.383 17.906 1.00 1.00 C ATOM 107 C SER A 8 -0.819 -5.460 17.434 1.00 1.00 C ATOM 108 O SER A 8 -1.999 -5.404 17.715 1.00 1.00 O ATOM 109 CB SER A 8 0.709 -3.597 16.717 1.00 1.00 C ATOM 110 OG SER A 8 0.562 -4.372 15.534 1.00 1.00 O ATOM 0 H SER A 8 2.254 -4.683 18.210 1.00 1.00 H new ATOM 0 HA SER A 8 -0.381 -3.738 18.598 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.177 -2.651 16.615 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.759 -3.356 16.879 1.00 1.00 H new ATOM 0 HG SER A 8 0.912 -3.870 14.768 1.00 1.00 H new ATOM 116 N SER A 9 -0.337 -6.445 16.728 1.00 1.00 N ATOM 117 CA SER A 9 -1.246 -7.526 16.253 1.00 1.00 C ATOM 118 C SER A 9 -2.055 -8.064 17.434 1.00 1.00 C ATOM 119 O SER A 9 -3.153 -8.558 17.278 1.00 1.00 O ATOM 120 CB SER A 9 -0.320 -8.607 15.698 1.00 1.00 C ATOM 121 OG SER A 9 0.628 -8.970 16.692 1.00 1.00 O ATOM 0 H SER A 9 0.642 -6.548 16.460 1.00 1.00 H new ATOM 0 HA SER A 9 -1.956 -7.181 15.501 1.00 1.00 H new ATOM 0 HB2 SER A 9 -0.900 -9.479 15.397 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.192 -8.242 14.808 1.00 1.00 H new ATOM 0 HG SER A 9 1.223 -9.664 16.339 1.00 1.00 H new ATOM 127 N LEU A 10 -1.515 -7.964 18.618 1.00 1.00 N ATOM 128 CA LEU A 10 -2.241 -8.462 19.817 1.00 1.00 C ATOM 129 C LEU A 10 -3.095 -7.341 20.417 1.00 1.00 C ATOM 130 O LEU A 10 -4.305 -7.435 20.476 1.00 1.00 O ATOM 131 CB LEU A 10 -1.143 -8.882 20.797 1.00 1.00 C ATOM 132 CG LEU A 10 -0.979 -10.402 20.767 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.005 -10.831 21.859 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.334 -11.066 21.013 1.00 1.00 C ATOM 0 H LEU A 10 -0.599 -7.557 18.805 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.915 -9.286 19.582 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.202 -8.400 20.532 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.397 -8.554 21.805 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.596 -10.707 19.793 1.00 1.00 H new ATOM 0 HD11 LEU A 10 0.122 -11.914 21.838 1.00 1.00 H new ATOM 0 HD12 LEU A 10 0.971 -10.358 21.684 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.377 -10.526 22.833 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -2.217 -12.150 20.992 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.717 -10.761 21.987 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -3.035 -10.761 20.236 1.00 1.00 H new ATOM 146 N TYR A 11 -2.472 -6.282 20.862 1.00 1.00 N ATOM 147 CA TYR A 11 -3.243 -5.154 21.461 1.00 1.00 C ATOM 148 C TYR A 11 -4.383 -4.733 20.535 1.00 1.00 C ATOM 149 O TYR A 11 -5.538 -4.732 20.913 1.00 1.00 O ATOM 150 CB TYR A 11 -2.229 -4.020 21.613 1.00 1.00 C ATOM 151 CG TYR A 11 -2.090 -3.657 23.071 1.00 1.00 C ATOM 152 CD1 TYR A 11 -3.232 -3.454 23.855 1.00 1.00 C ATOM 153 CD2 TYR A 11 -0.818 -3.523 23.640 1.00 1.00 C ATOM 154 CE1 TYR A 11 -3.101 -3.117 25.207 1.00 1.00 C ATOM 155 CE2 TYR A 11 -0.688 -3.186 24.993 1.00 1.00 C ATOM 156 CZ TYR A 11 -1.829 -2.983 25.777 1.00 1.00 C ATOM 157 OH TYR A 11 -1.700 -2.651 27.110 1.00 1.00 O ATOM 0 H TYR A 11 -1.461 -6.150 20.836 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.698 -5.428 22.413 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.263 -4.326 21.210 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.552 -3.151 21.041 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -4.214 -3.557 23.417 1.00 1.00 H new ATOM 0 HD2 TYR A 11 0.063 -3.680 23.035 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -3.982 -2.960 25.812 1.00 1.00 H new ATOM 0 HE2 TYR A 11 0.294 -3.083 25.432 1.00 1.00 H new ATOM 0 HH TYR A 11 -0.750 -2.600 27.344 1.00 1.00 H new ATOM 167 N SER A 12 -4.067 -4.375 19.326 1.00 1.00 N ATOM 168 CA SER A 12 -5.127 -3.951 18.368 1.00 1.00 C ATOM 169 C SER A 12 -5.861 -5.175 17.814 1.00 1.00 C ATOM 170 O SER A 12 -6.700 -5.064 16.942 1.00 1.00 O ATOM 171 CB SER A 12 -4.383 -3.221 17.252 1.00 1.00 C ATOM 172 OG SER A 12 -5.324 -2.680 16.335 1.00 1.00 O ATOM 0 H SER A 12 -3.117 -4.357 18.956 1.00 1.00 H new ATOM 0 HA SER A 12 -5.879 -3.317 18.838 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.767 -2.425 17.670 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.711 -3.908 16.738 1.00 1.00 H new ATOM 0 HG SER A 12 -6.147 -3.211 16.360 1.00 1.00 H new ATOM 178 N GLY A 13 -5.546 -6.341 18.306 1.00 1.00 N ATOM 179 CA GLY A 13 -6.220 -7.566 17.804 1.00 1.00 C ATOM 180 C GLY A 13 -7.177 -8.112 18.866 1.00 1.00 C ATOM 181 O GLY A 13 -8.161 -8.752 18.553 1.00 1.00 O ATOM 0 H GLY A 13 -4.850 -6.496 19.035 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.769 -7.340 16.890 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.476 -8.322 17.550 1.00 1.00 H new ATOM 185 N TRP A 14 -6.896 -7.874 20.118 1.00 1.00 N ATOM 186 CA TRP A 14 -7.795 -8.396 21.186 1.00 1.00 C ATOM 187 C TRP A 14 -8.775 -7.313 21.650 1.00 1.00 C ATOM 188 O TRP A 14 -9.880 -7.603 22.065 1.00 1.00 O ATOM 189 CB TRP A 14 -6.858 -8.823 22.327 1.00 1.00 C ATOM 190 CG TRP A 14 -6.551 -7.660 23.223 1.00 1.00 C ATOM 191 CD1 TRP A 14 -5.416 -6.926 23.181 1.00 1.00 C ATOM 192 CD2 TRP A 14 -7.366 -7.094 24.293 1.00 1.00 C ATOM 193 NE1 TRP A 14 -5.482 -5.943 24.150 1.00 1.00 N ATOM 194 CE2 TRP A 14 -6.664 -6.005 24.863 1.00 1.00 C ATOM 195 CE3 TRP A 14 -8.632 -7.413 24.817 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -7.198 -5.262 25.916 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -9.173 -6.668 25.877 1.00 1.00 C ATOM 198 CH2 TRP A 14 -8.456 -5.594 26.426 1.00 1.00 C ATOM 0 H TRP A 14 -6.088 -7.344 20.446 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.407 -9.227 20.835 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -7.322 -9.622 22.906 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -5.933 -9.224 21.914 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -4.592 -7.083 22.501 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -4.748 -5.255 24.318 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -9.192 -8.237 24.401 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -6.643 -4.436 26.334 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -10.146 -6.923 26.272 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -8.876 -5.025 27.242 1.00 1.00 H new ATOM 209 N SER A 15 -8.380 -6.071 21.595 1.00 1.00 N ATOM 210 CA SER A 15 -9.293 -4.989 22.049 1.00 1.00 C ATOM 211 C SER A 15 -9.351 -3.850 21.032 1.00 1.00 C ATOM 212 O SER A 15 -10.376 -3.223 20.854 1.00 1.00 O ATOM 213 CB SER A 15 -8.686 -4.490 23.357 1.00 1.00 C ATOM 214 OG SER A 15 -9.193 -3.193 23.646 1.00 1.00 O ATOM 0 H SER A 15 -7.469 -5.761 21.257 1.00 1.00 H new ATOM 0 HA SER A 15 -10.314 -5.350 22.168 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.927 -5.176 24.168 1.00 1.00 H new ATOM 0 HB3 SER A 15 -7.599 -4.459 23.278 1.00 1.00 H new ATOM 0 HG SER A 15 -9.879 -3.258 24.343 1.00 1.00 H new ATOM 220 N SER A 16 -8.261 -3.557 20.377 1.00 1.00 N ATOM 221 CA SER A 16 -8.283 -2.434 19.399 1.00 1.00 C ATOM 222 C SER A 16 -8.969 -1.234 20.051 1.00 1.00 C ATOM 223 O SER A 16 -9.549 -0.394 19.392 1.00 1.00 O ATOM 224 CB SER A 16 -9.100 -2.949 18.214 1.00 1.00 C ATOM 225 OG SER A 16 -8.446 -2.590 17.003 1.00 1.00 O ATOM 0 H SER A 16 -7.368 -4.039 20.475 1.00 1.00 H new ATOM 0 HA SER A 16 -7.288 -2.120 19.083 1.00 1.00 H new ATOM 0 HB2 SER A 16 -9.209 -4.032 18.275 1.00 1.00 H new ATOM 0 HB3 SER A 16 -10.104 -2.526 18.238 1.00 1.00 H new ATOM 0 HG SER A 16 -8.966 -2.920 16.240 1.00 1.00 H new ATOM 231 N PHE A 17 -8.910 -1.167 21.352 1.00 1.00 N ATOM 232 CA PHE A 17 -9.557 -0.049 22.082 1.00 1.00 C ATOM 233 C PHE A 17 -8.550 0.623 23.019 1.00 1.00 C ATOM 234 O PHE A 17 -8.522 1.830 23.158 1.00 1.00 O ATOM 235 CB PHE A 17 -10.672 -0.713 22.887 1.00 1.00 C ATOM 236 CG PHE A 17 -11.552 0.347 23.503 1.00 1.00 C ATOM 237 CD1 PHE A 17 -12.205 1.276 22.686 1.00 1.00 C ATOM 238 CD2 PHE A 17 -11.713 0.401 24.893 1.00 1.00 C ATOM 239 CE1 PHE A 17 -13.019 2.260 23.257 1.00 1.00 C ATOM 240 CE2 PHE A 17 -12.528 1.386 25.464 1.00 1.00 C ATOM 241 CZ PHE A 17 -13.181 2.316 24.647 1.00 1.00 C ATOM 0 H PHE A 17 -8.435 -1.848 21.944 1.00 1.00 H new ATOM 0 HA PHE A 17 -9.933 0.725 21.413 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -11.264 -1.361 22.241 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -10.245 -1.344 23.667 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -12.081 1.234 21.614 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -11.209 -0.316 25.524 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -13.523 2.977 22.626 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -12.653 1.428 26.536 1.00 1.00 H new ATOM 0 HZ PHE A 17 -13.809 3.076 25.088 1.00 1.00 H new ATOM 251 N THR A 18 -7.726 -0.155 23.666 1.00 1.00 N ATOM 252 CA THR A 18 -6.721 0.430 24.600 1.00 1.00 C ATOM 253 C THR A 18 -5.978 1.590 23.929 1.00 1.00 C ATOM 254 O THR A 18 -5.498 2.491 24.586 1.00 1.00 O ATOM 255 CB THR A 18 -5.755 -0.715 24.912 1.00 1.00 C ATOM 256 OG1 THR A 18 -5.157 -1.171 23.707 1.00 1.00 O ATOM 257 CG2 THR A 18 -6.516 -1.865 25.574 1.00 1.00 C ATOM 0 H THR A 18 -7.705 -1.172 23.588 1.00 1.00 H new ATOM 0 HA THR A 18 -7.184 0.832 25.501 1.00 1.00 H new ATOM 0 HB THR A 18 -4.980 -0.359 25.591 1.00 1.00 H new ATOM 0 HG1 THR A 18 -4.342 -1.674 23.916 1.00 1.00 H new ATOM 0 HG21 THR A 18 -5.825 -2.679 25.795 1.00 1.00 H new ATOM 0 HG22 THR A 18 -6.972 -1.514 26.500 1.00 1.00 H new ATOM 0 HG23 THR A 18 -7.294 -2.222 24.899 1.00 1.00 H new ATOM 265 N THR A 19 -5.877 1.575 22.628 1.00 1.00 N ATOM 266 CA THR A 19 -5.160 2.680 21.926 1.00 1.00 C ATOM 267 C THR A 19 -5.924 3.997 22.089 1.00 1.00 C ATOM 268 O THR A 19 -5.344 5.064 22.116 1.00 1.00 O ATOM 269 CB THR A 19 -5.120 2.261 20.456 1.00 1.00 C ATOM 270 OG1 THR A 19 -4.266 3.140 19.738 1.00 1.00 O ATOM 271 CG2 THR A 19 -6.529 2.320 19.866 1.00 1.00 C ATOM 0 H THR A 19 -6.258 0.849 22.022 1.00 1.00 H new ATOM 0 HA THR A 19 -4.160 2.842 22.329 1.00 1.00 H new ATOM 0 HB THR A 19 -4.741 1.242 20.380 1.00 1.00 H new ATOM 0 HG1 THR A 19 -4.238 2.872 18.796 1.00 1.00 H new ATOM 0 HG21 THR A 19 -6.498 2.021 18.818 1.00 1.00 H new ATOM 0 HG22 THR A 19 -7.183 1.644 20.417 1.00 1.00 H new ATOM 0 HG23 THR A 19 -6.913 3.337 19.942 1.00 1.00 H new ATOM 279 N GLY A 20 -7.221 3.928 22.199 1.00 1.00 N ATOM 280 CA GLY A 20 -8.024 5.171 22.359 1.00 1.00 C ATOM 281 C GLY A 20 -7.623 5.878 23.656 1.00 1.00 C ATOM 282 O GLY A 20 -7.584 7.090 23.727 1.00 1.00 O ATOM 0 H GLY A 20 -7.760 3.062 22.185 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -7.863 5.832 21.508 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -9.087 4.929 22.378 1.00 1.00 H new ATOM 286 N ALA A 21 -7.325 5.130 24.684 1.00 1.00 N ATOM 287 CA ALA A 21 -6.928 5.761 25.977 1.00 1.00 C ATOM 288 C ALA A 21 -5.538 6.393 25.857 1.00 1.00 C ATOM 289 O ALA A 21 -5.276 7.448 26.398 1.00 1.00 O ATOM 290 CB ALA A 21 -6.907 4.615 26.988 1.00 1.00 C ATOM 0 H ALA A 21 -7.339 4.110 24.685 1.00 1.00 H new ATOM 0 HA ALA A 21 -7.613 6.555 26.273 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -6.623 4.999 27.968 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -7.898 4.165 27.048 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -6.185 3.863 26.670 1.00 1.00 H new ATOM 296 N SER A 22 -4.645 5.754 25.151 1.00 1.00 N ATOM 297 CA SER A 22 -3.272 6.318 25.000 1.00 1.00 C ATOM 298 C SER A 22 -3.311 7.572 24.124 1.00 1.00 C ATOM 299 O SER A 22 -2.529 8.487 24.296 1.00 1.00 O ATOM 300 CB SER A 22 -2.464 5.214 24.320 1.00 1.00 C ATOM 301 OG SER A 22 -3.009 3.949 24.671 1.00 1.00 O ATOM 0 H SER A 22 -4.806 4.867 24.673 1.00 1.00 H new ATOM 0 HA SER A 22 -2.837 6.611 25.956 1.00 1.00 H new ATOM 0 HB2 SER A 22 -2.486 5.345 23.238 1.00 1.00 H new ATOM 0 HB3 SER A 22 -1.419 5.271 24.626 1.00 1.00 H new ATOM 0 HG SER A 22 -2.494 3.238 24.235 1.00 1.00 H new ATOM 307 N LYS A 23 -4.215 7.619 23.185 1.00 1.00 N ATOM 308 CA LYS A 23 -4.307 8.811 22.294 1.00 1.00 C ATOM 309 C LYS A 23 -4.725 10.044 23.100 1.00 1.00 C ATOM 310 O LYS A 23 -4.696 11.129 22.542 1.00 1.00 O ATOM 311 CB LYS A 23 -5.381 8.449 21.267 1.00 1.00 C ATOM 312 CG LYS A 23 -5.001 9.027 19.902 1.00 1.00 C ATOM 313 CD LYS A 23 -6.092 9.992 19.435 1.00 1.00 C ATOM 314 CE LYS A 23 -7.279 9.195 18.887 1.00 1.00 C ATOM 315 NZ LYS A 23 -8.342 10.208 18.646 1.00 1.00 N ATOM 316 OXT LYS A 23 -5.067 9.883 24.259 1.00 1.00 O ATOM 0 H LYS A 23 -4.895 6.883 22.996 1.00 1.00 H new ATOM 0 HA LYS A 23 -3.354 9.052 21.822 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -5.483 7.366 21.199 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -6.348 8.841 21.583 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.045 9.547 19.969 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.877 8.223 19.177 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -6.415 10.621 20.264 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.700 10.656 18.665 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -7.014 8.674 17.967 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -7.609 8.438 19.598 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -9.190 9.738 18.269 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -8.578 10.683 19.541 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -8.002 10.912 17.960 1.00 1.00 H new