USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 184 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 GLY N :NH3+ -127:sc= 0.0983 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00514) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 35:sc= 0.39 USER MOD Single : A 10 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0214) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.722 K(o=0.72,f=-0.58) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.777 4.814 -4.086 1.00 0.00 N ATOM 2 CA GLY A 1 -9.627 4.684 -3.166 1.00 0.00 C ATOM 3 C GLY A 1 -9.876 5.380 -1.853 1.00 0.00 C ATOM 4 O GLY A 1 -11.025 5.690 -1.527 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.065 3.871 -4.418 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.572 5.263 -3.587 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.505 5.399 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.425 3.628 -2.985 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.737 5.103 -3.636 1.00 0.00 H new ATOM 10 N ILE A 2 -8.801 5.633 -1.105 1.00 0.00 N ATOM 11 CA ILE A 2 -8.886 6.260 0.212 1.00 0.00 C ATOM 12 C ILE A 2 -9.547 5.321 1.230 1.00 0.00 C ATOM 13 O ILE A 2 -10.490 4.590 0.911 1.00 0.00 O ATOM 14 CB ILE A 2 -9.652 7.609 0.146 1.00 0.00 C ATOM 15 CG1 ILE A 2 -8.942 8.573 -0.813 1.00 0.00 C ATOM 16 CG2 ILE A 2 -9.780 8.233 1.528 1.00 0.00 C ATOM 17 CD1 ILE A 2 -9.673 9.886 -1.013 1.00 0.00 C ATOM 0 H ILE A 2 -7.849 5.409 -1.396 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.867 6.463 0.542 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.657 7.414 -0.229 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.942 8.779 -0.432 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.820 8.085 -1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.320 9.177 1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -10.325 7.554 2.185 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.787 8.416 1.938 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.110 10.514 -1.703 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -10.664 9.692 -1.424 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.772 10.397 -0.055 1.00 0.00 H new ATOM 29 N GLY A 3 -9.020 5.316 2.444 1.00 0.00 N ATOM 30 CA GLY A 3 -9.607 4.533 3.510 1.00 0.00 C ATOM 31 C GLY A 3 -9.231 3.068 3.452 1.00 0.00 C ATOM 32 O GLY A 3 -8.369 2.613 4.205 1.00 0.00 O ATOM 0 H GLY A 3 -8.190 5.845 2.711 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -9.293 4.944 4.469 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.692 4.625 3.464 1.00 0.00 H new ATOM 36 N LYS A 4 -9.848 2.330 2.537 1.00 0.00 N ATOM 37 CA LYS A 4 -9.712 0.878 2.520 1.00 0.00 C ATOM 38 C LYS A 4 -8.984 0.410 1.277 1.00 0.00 C ATOM 39 O LYS A 4 -8.624 -0.761 1.161 1.00 0.00 O ATOM 40 CB LYS A 4 -11.079 0.197 2.655 1.00 0.00 C ATOM 41 CG LYS A 4 -12.120 0.652 1.642 1.00 0.00 C ATOM 42 CD LYS A 4 -13.503 0.149 2.030 1.00 0.00 C ATOM 43 CE LYS A 4 -14.578 0.622 1.064 1.00 0.00 C ATOM 44 NZ LYS A 4 -14.460 -0.025 -0.267 1.00 0.00 N ATOM 0 H LYS A 4 -10.444 2.710 1.801 1.00 0.00 H new ATOM 0 HA LYS A 4 -9.110 0.588 3.381 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.944 -0.880 2.558 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.464 0.381 3.658 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.127 1.740 1.584 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.857 0.281 0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.497 -0.941 2.059 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.744 0.493 3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.561 0.408 1.484 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.509 1.704 0.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.233 0.302 -0.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.547 0.227 -0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.518 -1.058 -0.157 1.00 0.00 H new ATOM 58 N PHE A 5 -8.742 1.333 0.359 1.00 0.00 N ATOM 59 CA PHE A 5 -7.888 1.047 -0.783 1.00 0.00 C ATOM 60 C PHE A 5 -6.456 0.870 -0.297 1.00 0.00 C ATOM 61 O PHE A 5 -5.625 0.254 -0.959 1.00 0.00 O ATOM 62 CB PHE A 5 -7.965 2.178 -1.815 1.00 0.00 C ATOM 63 CG PHE A 5 -7.129 1.948 -3.047 1.00 0.00 C ATOM 64 CD1 PHE A 5 -7.557 1.078 -4.036 1.00 0.00 C ATOM 65 CD2 PHE A 5 -5.918 2.605 -3.216 1.00 0.00 C ATOM 66 CE1 PHE A 5 -6.794 0.865 -5.171 1.00 0.00 C ATOM 67 CE2 PHE A 5 -5.151 2.397 -4.347 1.00 0.00 C ATOM 68 CZ PHE A 5 -5.590 1.525 -5.326 1.00 0.00 C ATOM 0 H PHE A 5 -9.122 2.279 0.382 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.227 0.131 -1.266 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.005 2.311 -2.115 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.648 3.108 -1.343 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.497 0.560 -3.920 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.571 3.287 -2.454 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.139 0.184 -5.935 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.211 2.915 -4.466 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.993 1.360 -6.211 1.00 0.00 H new ATOM 78 N LEU A 6 -6.186 1.392 0.893 1.00 0.00 N ATOM 79 CA LEU A 6 -4.859 1.289 1.483 1.00 0.00 C ATOM 80 C LEU A 6 -4.705 -0.049 2.189 1.00 0.00 C ATOM 81 O LEU A 6 -3.594 -0.481 2.487 1.00 0.00 O ATOM 82 CB LEU A 6 -4.592 2.439 2.463 1.00 0.00 C ATOM 83 CG LEU A 6 -4.422 3.834 1.843 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.402 3.800 0.717 1.00 0.00 C ATOM 85 CD2 LEU A 6 -5.752 4.387 1.348 1.00 0.00 C ATOM 0 H LEU A 6 -6.867 1.890 1.467 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.126 1.358 0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.415 2.479 3.176 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.691 2.204 3.029 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.054 4.502 2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.296 4.798 0.291 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.440 3.468 1.108 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.737 3.109 -0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.597 5.375 0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.164 3.720 0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.448 4.462 2.183 1.00 0.00 H new ATOM 97 N HIS A 7 -5.828 -0.712 2.436 1.00 0.00 N ATOM 98 CA HIS A 7 -5.802 -2.038 3.033 1.00 0.00 C ATOM 99 C HIS A 7 -5.420 -3.060 1.973 1.00 0.00 C ATOM 100 O HIS A 7 -4.755 -4.051 2.261 1.00 0.00 O ATOM 101 CB HIS A 7 -7.157 -2.391 3.659 1.00 0.00 C ATOM 102 CG HIS A 7 -7.159 -3.707 4.381 1.00 0.00 C ATOM 103 ND1 HIS A 7 -8.107 -4.680 4.168 1.00 0.00 N ATOM 104 CD2 HIS A 7 -6.320 -4.200 5.323 1.00 0.00 C ATOM 105 CE1 HIS A 7 -7.851 -5.718 4.943 1.00 0.00 C ATOM 106 NE2 HIS A 7 -6.770 -5.453 5.654 1.00 0.00 N ATOM 0 H HIS A 7 -6.762 -0.355 2.233 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.060 -2.049 3.831 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -7.443 -1.603 4.356 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -7.915 -2.414 2.876 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.457 -3.700 5.737 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.428 -6.630 4.988 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.340 -6.077 6.337 1.00 0.00 H new ATOM 115 N SER A 8 -5.837 -2.806 0.741 1.00 0.00 N ATOM 116 CA SER A 8 -5.461 -3.654 -0.372 1.00 0.00 C ATOM 117 C SER A 8 -4.105 -3.241 -0.921 1.00 0.00 C ATOM 118 O SER A 8 -3.344 -4.076 -1.420 1.00 0.00 O ATOM 119 CB SER A 8 -6.528 -3.607 -1.457 1.00 0.00 C ATOM 120 OG SER A 8 -7.049 -2.297 -1.600 1.00 0.00 O ATOM 0 H SER A 8 -6.436 -2.019 0.491 1.00 0.00 H new ATOM 0 HA SER A 8 -5.382 -4.682 -0.018 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.103 -3.939 -2.404 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.334 -4.298 -1.210 1.00 0.00 H new ATOM 0 HG SER A 8 -6.337 -1.643 -1.441 1.00 0.00 H new ATOM 126 N ALA A 9 -3.789 -1.957 -0.795 1.00 0.00 N ATOM 127 CA ALA A 9 -2.447 -1.475 -1.075 1.00 0.00 C ATOM 128 C ALA A 9 -1.470 -2.101 -0.090 1.00 0.00 C ATOM 129 O ALA A 9 -0.261 -2.079 -0.291 1.00 0.00 O ATOM 130 CB ALA A 9 -2.388 0.041 -0.999 1.00 0.00 C ATOM 0 H ALA A 9 -4.445 -1.234 -0.501 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.170 -1.765 -2.089 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.373 0.377 -1.212 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.073 0.469 -1.731 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.675 0.367 0.001 1.00 0.00 H new ATOM 136 N LYS A 10 -2.018 -2.660 0.984 1.00 0.00 N ATOM 137 CA LYS A 10 -1.232 -3.429 1.935 1.00 0.00 C ATOM 138 C LYS A 10 -1.645 -4.898 1.915 1.00 0.00 C ATOM 139 O LYS A 10 -1.330 -5.654 2.831 1.00 0.00 O ATOM 140 CB LYS A 10 -1.364 -2.860 3.349 1.00 0.00 C ATOM 141 CG LYS A 10 -0.469 -1.656 3.599 1.00 0.00 C ATOM 142 CD LYS A 10 -0.478 -1.249 5.062 1.00 0.00 C ATOM 143 CE LYS A 10 0.622 -0.248 5.369 1.00 0.00 C ATOM 144 NZ LYS A 10 0.452 1.019 4.615 1.00 0.00 N ATOM 0 H LYS A 10 -3.009 -2.593 1.216 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.186 -3.357 1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.402 -2.575 3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.122 -3.640 4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.550 -1.889 3.292 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.803 -0.819 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.446 -0.816 5.314 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.352 -2.133 5.687 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.629 -0.035 6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.589 -0.687 5.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.164 1.709 4.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.572 0.837 3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.500 1.401 4.788 1.00 0.00 H new ATOM 158 N LYS A 11 -2.355 -5.301 0.867 1.00 0.00 N ATOM 159 CA LYS A 11 -2.730 -6.698 0.705 1.00 0.00 C ATOM 160 C LYS A 11 -1.829 -7.367 -0.323 1.00 0.00 C ATOM 161 O LYS A 11 -1.242 -8.415 -0.063 1.00 0.00 O ATOM 162 CB LYS A 11 -4.196 -6.833 0.276 1.00 0.00 C ATOM 163 CG LYS A 11 -4.676 -8.277 0.220 1.00 0.00 C ATOM 164 CD LYS A 11 -6.087 -8.391 -0.332 1.00 0.00 C ATOM 165 CE LYS A 11 -6.142 -8.017 -1.803 1.00 0.00 C ATOM 166 NZ LYS A 11 -7.511 -8.153 -2.359 1.00 0.00 N ATOM 0 H LYS A 11 -2.680 -4.684 0.123 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.608 -7.192 1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.824 -6.275 0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.324 -6.376 -0.706 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.996 -8.860 -0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.643 -8.708 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.448 -9.411 -0.201 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.754 -7.741 0.235 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.800 -6.990 -1.929 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.457 -8.653 -2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.505 -7.888 -3.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.829 -9.139 -2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.160 -7.528 -1.840 1.00 0.00 H new ATOM 180 N PHE A 12 -1.715 -6.747 -1.487 1.00 0.00 N ATOM 181 CA PHE A 12 -0.934 -7.314 -2.579 1.00 0.00 C ATOM 182 C PHE A 12 0.142 -6.346 -3.044 1.00 0.00 C ATOM 183 O PHE A 12 0.956 -6.673 -3.908 1.00 0.00 O ATOM 184 CB PHE A 12 -1.849 -7.690 -3.753 1.00 0.00 C ATOM 185 CG PHE A 12 -2.641 -6.536 -4.317 1.00 0.00 C ATOM 186 CD1 PHE A 12 -3.889 -6.217 -3.808 1.00 0.00 C ATOM 187 CD2 PHE A 12 -2.131 -5.769 -5.355 1.00 0.00 C ATOM 188 CE1 PHE A 12 -4.617 -5.164 -4.326 1.00 0.00 C ATOM 189 CE2 PHE A 12 -2.856 -4.713 -5.876 1.00 0.00 C ATOM 190 CZ PHE A 12 -4.097 -4.408 -5.358 1.00 0.00 C ATOM 0 H PHE A 12 -2.153 -5.851 -1.701 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.445 -8.215 -2.208 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.241 -8.122 -4.548 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.542 -8.465 -3.425 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.298 -6.799 -2.996 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.157 -5.999 -5.760 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.592 -4.932 -3.924 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.451 -4.128 -6.688 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.661 -3.579 -5.759 1.00 0.00 H new ATOM 200 N GLY A 13 0.141 -5.158 -2.467 1.00 0.00 N ATOM 201 CA GLY A 13 1.119 -4.160 -2.833 1.00 0.00 C ATOM 202 C GLY A 13 1.871 -3.643 -1.631 1.00 0.00 C ATOM 203 O GLY A 13 2.576 -2.639 -1.718 1.00 0.00 O ATOM 0 H GLY A 13 -0.522 -4.866 -1.749 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.824 -4.587 -3.546 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.621 -3.330 -3.334 1.00 0.00 H new ATOM 207 N LYS A 14 1.735 -4.340 -0.505 1.00 0.00 N ATOM 208 CA LYS A 14 2.366 -3.911 0.738 1.00 0.00 C ATOM 209 C LYS A 14 3.883 -3.947 0.598 1.00 0.00 C ATOM 210 O LYS A 14 4.591 -3.146 1.208 1.00 0.00 O ATOM 211 CB LYS A 14 1.906 -4.780 1.918 1.00 0.00 C ATOM 212 CG LYS A 14 2.403 -6.219 1.880 1.00 0.00 C ATOM 213 CD LYS A 14 1.731 -7.076 2.949 1.00 0.00 C ATOM 214 CE LYS A 14 1.862 -6.473 4.343 1.00 0.00 C ATOM 215 NZ LYS A 14 3.276 -6.372 4.791 1.00 0.00 N ATOM 0 H LYS A 14 1.195 -5.202 -0.429 1.00 0.00 H new ATOM 0 HA LYS A 14 2.060 -2.885 0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.244 -4.318 2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.816 -4.787 1.944 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.208 -6.646 0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.483 -6.235 2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.675 -7.195 2.705 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.174 -8.072 2.944 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.411 -5.481 4.350 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.302 -7.082 5.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.309 -5.956 5.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.702 -7.320 4.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.807 -5.769 4.131 1.00 0.00 H new ATOM 229 N ALA A 15 4.367 -4.866 -0.230 1.00 0.00 N ATOM 230 CA ALA A 15 5.792 -4.976 -0.500 1.00 0.00 C ATOM 231 C ALA A 15 6.262 -3.825 -1.382 1.00 0.00 C ATOM 232 O ALA A 15 7.447 -3.491 -1.403 1.00 0.00 O ATOM 233 CB ALA A 15 6.109 -6.311 -1.159 1.00 0.00 C ATOM 0 H ALA A 15 3.791 -5.546 -0.726 1.00 0.00 H new ATOM 0 HA ALA A 15 6.324 -4.923 0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.180 -6.376 -1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.811 -7.124 -0.497 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.564 -6.391 -2.099 1.00 0.00 H new ATOM 239 N PHE A 16 5.328 -3.218 -2.102 1.00 0.00 N ATOM 240 CA PHE A 16 5.649 -2.115 -2.999 1.00 0.00 C ATOM 241 C PHE A 16 5.546 -0.782 -2.274 1.00 0.00 C ATOM 242 O PHE A 16 6.427 0.071 -2.399 1.00 0.00 O ATOM 243 CB PHE A 16 4.727 -2.112 -4.223 1.00 0.00 C ATOM 244 CG PHE A 16 4.891 -3.314 -5.103 1.00 0.00 C ATOM 245 CD1 PHE A 16 5.896 -3.357 -6.055 1.00 0.00 C ATOM 246 CD2 PHE A 16 4.045 -4.403 -4.977 1.00 0.00 C ATOM 247 CE1 PHE A 16 6.054 -4.464 -6.865 1.00 0.00 C ATOM 248 CE2 PHE A 16 4.199 -5.511 -5.784 1.00 0.00 C ATOM 249 CZ PHE A 16 5.204 -5.543 -6.729 1.00 0.00 C ATOM 0 H PHE A 16 4.340 -3.471 -2.082 1.00 0.00 H new ATOM 0 HA PHE A 16 6.676 -2.255 -3.338 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.692 -2.057 -3.887 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.920 -1.214 -4.810 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.564 -2.515 -6.165 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.256 -4.385 -4.239 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.841 -4.486 -7.604 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.533 -6.354 -5.676 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.325 -6.410 -7.361 1.00 0.00 H new ATOM 259 N VAL A 17 4.483 -0.605 -1.499 1.00 0.00 N ATOM 260 CA VAL A 17 4.265 0.647 -0.790 1.00 0.00 C ATOM 261 C VAL A 17 5.264 0.797 0.346 1.00 0.00 C ATOM 262 O VAL A 17 5.568 1.905 0.778 1.00 0.00 O ATOM 263 CB VAL A 17 2.825 0.766 -0.238 1.00 0.00 C ATOM 264 CG1 VAL A 17 1.808 0.695 -1.367 1.00 0.00 C ATOM 265 CG2 VAL A 17 2.537 -0.307 0.803 1.00 0.00 C ATOM 0 H VAL A 17 3.762 -1.310 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 17 4.410 1.450 -1.513 1.00 0.00 H new ATOM 0 HB VAL A 17 2.739 1.737 0.249 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.802 0.781 -0.956 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.985 1.511 -2.068 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.908 -0.258 -1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.517 -0.194 1.170 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.653 -1.292 0.352 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.235 -0.204 1.634 1.00 0.00 H new ATOM 275 N GLY A 18 5.792 -0.331 0.804 1.00 0.00 N ATOM 276 CA GLY A 18 6.779 -0.322 1.860 1.00 0.00 C ATOM 277 C GLY A 18 8.138 0.146 1.379 1.00 0.00 C ATOM 278 O GLY A 18 9.063 0.327 2.175 1.00 0.00 O ATOM 0 H GLY A 18 5.550 -1.259 0.457 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.439 0.328 2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.870 -1.325 2.277 1.00 0.00 H new ATOM 282 N GLU A 19 8.260 0.345 0.074 1.00 0.00 N ATOM 283 CA GLU A 19 9.504 0.811 -0.513 1.00 0.00 C ATOM 284 C GLU A 19 9.274 2.092 -1.310 1.00 0.00 C ATOM 285 O GLU A 19 9.807 3.150 -0.971 1.00 0.00 O ATOM 286 CB GLU A 19 10.099 -0.274 -1.409 1.00 0.00 C ATOM 287 CG GLU A 19 10.342 -1.591 -0.686 1.00 0.00 C ATOM 288 CD GLU A 19 11.074 -2.607 -1.536 1.00 0.00 C ATOM 289 OE1 GLU A 19 10.418 -3.333 -2.313 1.00 0.00 O ATOM 290 OE2 GLU A 19 12.312 -2.700 -1.419 1.00 0.00 O ATOM 0 H GLU A 19 7.509 0.190 -0.598 1.00 0.00 H new ATOM 0 HA GLU A 19 10.208 1.029 0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.428 -0.448 -2.250 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.042 0.084 -1.823 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.918 -1.401 0.220 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.385 -2.009 -0.373 1.00 0.00 H new ATOM 297 N ILE A 20 8.444 1.995 -2.344 1.00 0.00 N ATOM 298 CA ILE A 20 8.172 3.116 -3.240 1.00 0.00 C ATOM 299 C ILE A 20 7.547 4.290 -2.485 1.00 0.00 C ATOM 300 O ILE A 20 7.954 5.440 -2.652 1.00 0.00 O ATOM 301 CB ILE A 20 7.226 2.687 -4.385 1.00 0.00 C ATOM 302 CG1 ILE A 20 7.795 1.466 -5.117 1.00 0.00 C ATOM 303 CG2 ILE A 20 7.008 3.839 -5.359 1.00 0.00 C ATOM 304 CD1 ILE A 20 6.852 0.878 -6.143 1.00 0.00 C ATOM 0 H ILE A 20 7.942 1.140 -2.585 1.00 0.00 H new ATOM 0 HA ILE A 20 9.127 3.433 -3.659 1.00 0.00 H new ATOM 0 HB ILE A 20 6.262 2.415 -3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.724 1.750 -5.611 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.045 0.698 -4.385 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.340 3.518 -6.158 1.00 0.00 H new ATOM 0 HG22 ILE A 20 6.564 4.683 -4.831 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.965 4.141 -5.785 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.323 0.018 -6.620 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.932 0.562 -5.652 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.621 1.630 -6.898 1.00 0.00 H new ATOM 316 N MET A 21 6.573 3.989 -1.636 1.00 0.00 N ATOM 317 CA MET A 21 5.863 5.020 -0.888 1.00 0.00 C ATOM 318 C MET A 21 6.302 5.028 0.569 1.00 0.00 C ATOM 319 O MET A 21 5.478 5.142 1.479 1.00 0.00 O ATOM 320 CB MET A 21 4.351 4.800 -0.973 1.00 0.00 C ATOM 321 CG MET A 21 3.771 5.060 -2.352 1.00 0.00 C ATOM 322 SD MET A 21 3.969 6.777 -2.869 1.00 0.00 S ATOM 323 CE MET A 21 3.241 6.724 -4.505 1.00 0.00 C ATOM 0 H MET A 21 6.256 3.038 -1.448 1.00 0.00 H new ATOM 0 HA MET A 21 6.106 5.985 -1.332 1.00 0.00 H new ATOM 0 HB2 MET A 21 4.125 3.774 -0.682 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.857 5.452 -0.252 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.257 4.407 -3.077 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.712 4.803 -2.352 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.288 7.715 -4.957 1.00 0.00 H new ATOM 0 HE2 MET A 21 3.791 6.016 -5.125 1.00 0.00 H new ATOM 0 HE3 MET A 21 2.200 6.409 -4.430 1.00 0.00 H new ATOM 333 N ASN A 22 7.600 4.907 0.789 1.00 0.00 N ATOM 334 CA ASN A 22 8.140 4.854 2.140 1.00 0.00 C ATOM 335 C ASN A 22 9.549 5.428 2.181 1.00 0.00 C ATOM 336 O ASN A 22 9.847 6.309 2.987 1.00 0.00 O ATOM 337 CB ASN A 22 8.150 3.410 2.653 1.00 0.00 C ATOM 338 CG ASN A 22 8.640 3.300 4.085 1.00 0.00 C ATOM 339 OD1 ASN A 22 8.451 4.210 4.895 1.00 0.00 O ATOM 340 ND2 ASN A 22 9.268 2.180 4.407 1.00 0.00 N ATOM 0 H ASN A 22 8.301 4.843 0.051 1.00 0.00 H new ATOM 0 HA ASN A 22 7.500 5.456 2.785 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.143 2.998 2.585 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.786 2.804 2.008 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.616 2.045 5.356 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.403 1.452 3.706 1.00 0.00 H new ATOM 347 N SER A 23 10.409 4.929 1.310 1.00 0.00 N ATOM 348 CA SER A 23 11.783 5.385 1.258 1.00 0.00 C ATOM 349 C SER A 23 11.947 6.430 0.156 1.00 0.00 C ATOM 350 O SER A 23 12.220 7.606 0.479 1.00 0.00 O ATOM 351 CB SER A 23 12.713 4.193 1.024 1.00 0.00 C ATOM 352 OG SER A 23 12.497 3.187 2.006 1.00 0.00 O ATOM 353 OXT SER A 23 11.762 6.078 -1.026 1.00 0.00 O ATOM 0 H SER A 23 10.177 4.206 0.629 1.00 0.00 H new ATOM 0 HA SER A 23 12.047 5.849 2.208 1.00 0.00 H new ATOM 0 HB2 SER A 23 12.541 3.781 0.030 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.751 4.523 1.057 1.00 0.00 H new ATOM 0 HG SER A 23 13.099 2.432 1.839 1.00 0.00 H new TER 359 SER A 23