USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 PHE N :NH3+ -164:sc= -0.108 (180deg=-0.294) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00214) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -71:sc= 0.0196 USER MOD Single : A 22 LYS NZ :NH3+ -118:sc= 2.02 (180deg=-0.374) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 5.665 0.890 -3.098 1.00 0.00 N ATOM 2 CA PHE A 1 4.961 -0.200 -2.465 1.00 0.00 C ATOM 3 C PHE A 1 3.736 -0.566 -3.269 1.00 0.00 C ATOM 4 O PHE A 1 3.275 -1.705 -3.267 1.00 0.00 O ATOM 5 CB PHE A 1 4.535 0.162 -1.019 1.00 0.00 C ATOM 6 CG PHE A 1 5.745 0.459 -0.179 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.596 -0.582 0.229 1.00 0.00 C ATOM 8 CD2 PHE A 1 6.043 1.776 0.211 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.728 -0.312 1.010 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.174 2.049 0.992 1.00 0.00 C ATOM 11 CZ PHE A 1 8.016 1.004 1.391 1.00 0.00 C ATOM 0 H1 PHE A 1 6.626 0.957 -2.706 1.00 0.00 H new ATOM 0 H2 PHE A 1 5.720 0.719 -4.122 1.00 0.00 H new ATOM 0 H3 PHE A 1 5.157 1.780 -2.922 1.00 0.00 H new ATOM 0 HA PHE A 1 5.642 -1.050 -2.422 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.872 1.027 -1.033 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.973 -0.663 -0.581 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.376 -1.599 -0.062 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.395 2.584 -0.094 1.00 0.00 H new ATOM 0 HE1 PHE A 1 8.377 -1.118 1.318 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.396 3.064 1.286 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.888 1.213 1.993 1.00 0.00 H new ATOM 21 N LEU A 2 3.161 0.416 -3.985 1.00 0.00 N ATOM 22 CA LEU A 2 1.948 0.266 -4.763 1.00 0.00 C ATOM 23 C LEU A 2 2.120 -0.721 -5.929 1.00 0.00 C ATOM 24 O LEU A 2 2.995 -0.504 -6.772 1.00 0.00 O ATOM 25 CB LEU A 2 1.455 1.623 -5.344 1.00 0.00 C ATOM 26 CG LEU A 2 0.952 2.688 -4.331 1.00 0.00 C ATOM 27 CD1 LEU A 2 -0.170 2.159 -3.424 1.00 0.00 C ATOM 28 CD2 LEU A 2 2.064 3.340 -3.490 1.00 0.00 C ATOM 0 H LEU A 2 3.549 1.358 -4.031 1.00 0.00 H new ATOM 0 HA LEU A 2 1.207 -0.125 -4.066 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.272 2.061 -5.918 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.647 1.416 -6.046 1.00 0.00 H new ATOM 0 HG LEU A 2 0.541 3.476 -4.961 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.483 2.945 -2.736 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.019 1.853 -4.036 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.195 1.303 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.625 4.070 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.582 2.573 -2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.774 3.839 -4.150 1.00 0.00 H new ATOM 40 N PRO A 3 1.326 -1.781 -6.112 1.00 0.00 N ATOM 41 CA PRO A 3 1.755 -2.856 -7.003 1.00 0.00 C ATOM 42 C PRO A 3 1.089 -2.639 -8.348 1.00 0.00 C ATOM 43 O PRO A 3 0.233 -3.410 -8.786 1.00 0.00 O ATOM 44 CB PRO A 3 1.240 -4.122 -6.294 1.00 0.00 C ATOM 45 CG PRO A 3 -0.021 -3.658 -5.562 1.00 0.00 C ATOM 46 CD PRO A 3 0.387 -2.265 -5.092 1.00 0.00 C ATOM 0 HA PRO A 3 2.828 -2.913 -7.187 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.017 -4.915 -7.008 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.981 -4.518 -5.599 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.889 -3.630 -6.221 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.275 -4.313 -4.728 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.478 -1.607 -5.008 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.856 -2.302 -4.109 1.00 0.00 H new ATOM 54 N ILE A 4 1.507 -1.564 -9.041 1.00 0.00 N ATOM 55 CA ILE A 4 0.913 -1.062 -10.268 1.00 0.00 C ATOM 56 C ILE A 4 0.926 -2.072 -11.403 1.00 0.00 C ATOM 57 O ILE A 4 -0.090 -2.283 -12.057 1.00 0.00 O ATOM 58 CB ILE A 4 1.519 0.297 -10.640 1.00 0.00 C ATOM 59 CG1 ILE A 4 0.735 1.066 -11.742 1.00 0.00 C ATOM 60 CG2 ILE A 4 3.040 0.213 -10.912 1.00 0.00 C ATOM 61 CD1 ILE A 4 1.054 0.706 -13.202 1.00 0.00 C ATOM 0 H ILE A 4 2.304 -1.005 -8.737 1.00 0.00 H new ATOM 0 HA ILE A 4 -0.148 -0.900 -10.079 1.00 0.00 H new ATOM 0 HB ILE A 4 1.403 0.916 -9.750 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.330 0.903 -11.577 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.918 2.132 -11.608 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.418 1.202 -11.171 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.550 -0.148 -10.019 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.225 -0.474 -11.738 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.441 1.312 -13.869 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.108 0.899 -13.402 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.840 -0.349 -13.372 1.00 0.00 H new ATOM 73 N LEU A 5 2.043 -2.794 -11.623 1.00 0.00 N ATOM 74 CA LEU A 5 2.158 -3.831 -12.635 1.00 0.00 C ATOM 75 C LEU A 5 1.216 -5.017 -12.432 1.00 0.00 C ATOM 76 O LEU A 5 0.564 -5.482 -13.366 1.00 0.00 O ATOM 77 CB LEU A 5 3.634 -4.292 -12.811 1.00 0.00 C ATOM 78 CG LEU A 5 4.298 -5.121 -11.680 1.00 0.00 C ATOM 79 CD1 LEU A 5 5.682 -5.599 -12.147 1.00 0.00 C ATOM 80 CD2 LEU A 5 4.452 -4.377 -10.342 1.00 0.00 C ATOM 0 H LEU A 5 2.899 -2.660 -11.085 1.00 0.00 H new ATOM 0 HA LEU A 5 1.830 -3.365 -13.564 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.689 -4.880 -13.727 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.242 -3.401 -12.967 1.00 0.00 H new ATOM 0 HG LEU A 5 3.623 -5.955 -11.487 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.152 -6.182 -11.355 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.572 -6.219 -13.037 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.305 -4.736 -12.381 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.925 -5.034 -9.613 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.070 -3.491 -10.487 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.470 -4.078 -9.977 1.00 0.00 H new ATOM 92 N ALA A 6 1.074 -5.499 -11.179 1.00 0.00 N ATOM 93 CA ALA A 6 0.137 -6.540 -10.809 1.00 0.00 C ATOM 94 C ALA A 6 -1.309 -6.094 -10.970 1.00 0.00 C ATOM 95 O ALA A 6 -2.151 -6.815 -11.500 1.00 0.00 O ATOM 96 CB ALA A 6 0.398 -6.975 -9.355 1.00 0.00 C ATOM 0 H ALA A 6 1.626 -5.158 -10.392 1.00 0.00 H new ATOM 0 HA ALA A 6 0.292 -7.383 -11.483 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.307 -7.758 -9.077 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.416 -7.355 -9.266 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.271 -6.120 -8.691 1.00 0.00 H new ATOM 102 N SER A 7 -1.617 -4.848 -10.557 1.00 0.00 N ATOM 103 CA SER A 7 -2.919 -4.223 -10.761 1.00 0.00 C ATOM 104 C SER A 7 -3.266 -4.064 -12.233 1.00 0.00 C ATOM 105 O SER A 7 -4.378 -4.358 -12.664 1.00 0.00 O ATOM 106 CB SER A 7 -2.998 -2.841 -10.060 1.00 0.00 C ATOM 107 OG SER A 7 -4.345 -2.368 -9.968 1.00 0.00 O ATOM 0 H SER A 7 -0.953 -4.248 -10.067 1.00 0.00 H new ATOM 0 HA SER A 7 -3.649 -4.897 -10.313 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.570 -2.916 -9.060 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.396 -2.119 -10.611 1.00 0.00 H new ATOM 0 HG SER A 7 -4.356 -1.497 -9.520 1.00 0.00 H new ATOM 113 N LEU A 8 -2.298 -3.648 -13.075 1.00 0.00 N ATOM 114 CA LEU A 8 -2.484 -3.525 -14.509 1.00 0.00 C ATOM 115 C LEU A 8 -2.857 -4.859 -15.154 1.00 0.00 C ATOM 116 O LEU A 8 -3.864 -4.972 -15.852 1.00 0.00 O ATOM 117 CB LEU A 8 -1.196 -2.934 -15.150 1.00 0.00 C ATOM 118 CG LEU A 8 -1.352 -2.144 -16.475 1.00 0.00 C ATOM 119 CD1 LEU A 8 -1.905 -2.968 -17.647 1.00 0.00 C ATOM 120 CD2 LEU A 8 -2.164 -0.853 -16.280 1.00 0.00 C ATOM 0 H LEU A 8 -1.362 -3.389 -12.762 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.319 -2.848 -14.689 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.729 -2.275 -14.419 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.502 -3.755 -15.328 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.334 -1.877 -16.757 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.981 -2.336 -18.532 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.235 -3.803 -17.853 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.892 -3.351 -17.389 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.250 -0.330 -17.232 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.159 -1.101 -15.912 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.659 -0.211 -15.558 1.00 0.00 H new ATOM 132 N ALA A 9 -2.106 -5.935 -14.853 1.00 0.00 N ATOM 133 CA ALA A 9 -2.409 -7.262 -15.349 1.00 0.00 C ATOM 134 C ALA A 9 -3.713 -7.862 -14.818 1.00 0.00 C ATOM 135 O ALA A 9 -4.542 -8.362 -15.576 1.00 0.00 O ATOM 136 CB ALA A 9 -1.233 -8.192 -14.990 1.00 0.00 C ATOM 0 H ALA A 9 -1.277 -5.894 -14.260 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.549 -7.169 -16.426 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.440 -9.198 -15.355 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.320 -7.819 -15.453 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.106 -8.217 -13.908 1.00 0.00 H new ATOM 142 N ALA A 10 -3.950 -7.792 -13.493 1.00 0.00 N ATOM 143 CA ALA A 10 -5.017 -8.538 -12.855 1.00 0.00 C ATOM 144 C ALA A 10 -6.273 -7.719 -12.602 1.00 0.00 C ATOM 145 O ALA A 10 -7.245 -8.208 -12.028 1.00 0.00 O ATOM 146 CB ALA A 10 -4.496 -9.095 -11.515 1.00 0.00 C ATOM 0 H ALA A 10 -3.403 -7.217 -12.852 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.303 -9.335 -13.541 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.288 -9.659 -11.023 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.645 -9.750 -11.700 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.186 -8.270 -10.874 1.00 0.00 H new ATOM 152 N LYS A 11 -6.309 -6.442 -13.024 1.00 0.00 N ATOM 153 CA LYS A 11 -7.495 -5.625 -12.847 1.00 0.00 C ATOM 154 C LYS A 11 -7.757 -4.697 -14.021 1.00 0.00 C ATOM 155 O LYS A 11 -8.904 -4.337 -14.280 1.00 0.00 O ATOM 156 CB LYS A 11 -7.365 -4.819 -11.523 1.00 0.00 C ATOM 157 CG LYS A 11 -8.676 -4.251 -10.944 1.00 0.00 C ATOM 158 CD LYS A 11 -9.771 -5.295 -10.625 1.00 0.00 C ATOM 159 CE LYS A 11 -9.350 -6.504 -9.773 1.00 0.00 C ATOM 160 NZ LYS A 11 -8.769 -6.066 -8.485 1.00 0.00 N ATOM 0 H LYS A 11 -5.532 -5.969 -13.484 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.355 -6.293 -12.796 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.909 -5.464 -10.772 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.677 -3.991 -11.692 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.442 -3.705 -10.030 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.082 -3.529 -11.652 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.587 -4.786 -10.112 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.171 -5.667 -11.568 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.214 -7.142 -9.588 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.622 -7.103 -10.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.508 -6.900 -7.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.922 -5.490 -8.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.468 -5.500 -7.963 1.00 0.00 H new ATOM 174 N PHE A 12 -6.732 -4.323 -14.818 1.00 0.00 N ATOM 175 CA PHE A 12 -6.946 -3.467 -15.975 1.00 0.00 C ATOM 176 C PHE A 12 -6.944 -4.256 -17.273 1.00 0.00 C ATOM 177 O PHE A 12 -7.207 -3.675 -18.318 1.00 0.00 O ATOM 178 CB PHE A 12 -5.881 -2.340 -16.115 1.00 0.00 C ATOM 179 CG PHE A 12 -6.078 -1.198 -15.151 1.00 0.00 C ATOM 180 CD1 PHE A 12 -6.344 0.101 -15.621 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.929 -1.389 -13.766 1.00 0.00 C ATOM 182 CE1 PHE A 12 -6.479 1.176 -14.733 1.00 0.00 C ATOM 183 CE2 PHE A 12 -6.069 -0.321 -12.872 1.00 0.00 C ATOM 184 CZ PHE A 12 -6.346 0.963 -13.356 1.00 0.00 C ATOM 0 H PHE A 12 -5.762 -4.604 -14.672 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.923 -3.017 -15.800 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -4.890 -2.767 -15.961 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.906 -1.953 -17.134 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.446 0.272 -16.683 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.703 -2.374 -13.386 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.685 2.167 -15.110 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.963 -0.487 -11.810 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.457 1.788 -12.668 1.00 0.00 H new ATOM 194 N GLY A 13 -6.708 -5.586 -17.269 1.00 0.00 N ATOM 195 CA GLY A 13 -6.661 -6.426 -18.478 1.00 0.00 C ATOM 196 C GLY A 13 -7.750 -6.238 -19.530 1.00 0.00 C ATOM 197 O GLY A 13 -7.420 -5.936 -20.678 1.00 0.00 O ATOM 0 H GLY A 13 -6.543 -6.111 -16.410 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.699 -6.259 -18.962 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -6.682 -7.468 -18.160 1.00 0.00 H new ATOM 201 N PRO A 14 -9.049 -6.340 -19.245 1.00 0.00 N ATOM 202 CA PRO A 14 -10.076 -6.149 -20.268 1.00 0.00 C ATOM 203 C PRO A 14 -10.303 -4.671 -20.531 1.00 0.00 C ATOM 204 O PRO A 14 -10.768 -4.301 -21.608 1.00 0.00 O ATOM 205 CB PRO A 14 -11.321 -6.830 -19.671 1.00 0.00 C ATOM 206 CG PRO A 14 -11.095 -6.795 -18.155 1.00 0.00 C ATOM 207 CD PRO A 14 -9.581 -6.967 -18.031 1.00 0.00 C ATOM 0 HA PRO A 14 -9.805 -6.573 -21.235 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.233 -6.301 -19.948 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -11.424 -7.853 -20.032 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.432 -5.855 -17.718 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -11.635 -7.594 -17.647 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.197 -6.484 -17.132 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.303 -8.019 -17.971 1.00 0.00 H new ATOM 215 N LYS A 15 -9.984 -3.792 -19.563 1.00 0.00 N ATOM 216 CA LYS A 15 -10.029 -2.350 -19.725 1.00 0.00 C ATOM 217 C LYS A 15 -8.988 -1.857 -20.723 1.00 0.00 C ATOM 218 O LYS A 15 -9.261 -0.980 -21.538 1.00 0.00 O ATOM 219 CB LYS A 15 -9.868 -1.646 -18.353 1.00 0.00 C ATOM 220 CG LYS A 15 -10.044 -0.116 -18.389 1.00 0.00 C ATOM 221 CD LYS A 15 -9.956 0.494 -16.978 1.00 0.00 C ATOM 222 CE LYS A 15 -9.917 2.027 -16.934 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.172 2.594 -17.479 1.00 0.00 N ATOM 0 H LYS A 15 -9.683 -4.083 -18.633 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.006 -2.092 -20.133 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.595 -2.065 -17.657 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.879 -1.875 -17.957 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.277 0.325 -19.026 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.008 0.130 -18.834 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.812 0.151 -16.396 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.062 0.109 -16.487 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.775 2.364 -15.907 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.066 2.392 -17.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.129 3.632 -17.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.292 2.288 -18.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.978 2.261 -16.913 1.00 0.00 H new ATOM 237 N LEU A 16 -7.777 -2.450 -20.690 1.00 0.00 N ATOM 238 CA LEU A 16 -6.690 -2.239 -21.624 1.00 0.00 C ATOM 239 C LEU A 16 -7.063 -2.631 -23.043 1.00 0.00 C ATOM 240 O LEU A 16 -6.840 -1.875 -23.986 1.00 0.00 O ATOM 241 CB LEU A 16 -5.446 -3.035 -21.159 1.00 0.00 C ATOM 242 CG LEU A 16 -4.162 -2.812 -21.989 1.00 0.00 C ATOM 243 CD1 LEU A 16 -3.680 -1.354 -21.938 1.00 0.00 C ATOM 244 CD2 LEU A 16 -3.052 -3.754 -21.500 1.00 0.00 C ATOM 0 H LEU A 16 -7.534 -3.124 -19.964 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.466 -1.172 -21.636 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.237 -2.774 -20.122 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.689 -4.097 -21.177 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.402 -3.036 -23.028 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.775 -1.249 -22.537 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.456 -0.700 -22.336 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.466 -1.077 -20.906 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.150 -3.591 -22.090 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.840 -3.552 -20.450 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.377 -4.788 -21.612 1.00 0.00 H new ATOM 256 N PHE A 17 -7.723 -3.797 -23.221 1.00 0.00 N ATOM 257 CA PHE A 17 -8.278 -4.204 -24.502 1.00 0.00 C ATOM 258 C PHE A 17 -9.332 -3.215 -25.006 1.00 0.00 C ATOM 259 O PHE A 17 -9.310 -2.774 -26.153 1.00 0.00 O ATOM 260 CB PHE A 17 -8.873 -5.635 -24.386 1.00 0.00 C ATOM 261 CG PHE A 17 -9.280 -6.167 -25.737 1.00 0.00 C ATOM 262 CD1 PHE A 17 -10.625 -6.130 -26.143 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.312 -6.657 -26.627 1.00 0.00 C ATOM 264 CE1 PHE A 17 -10.996 -6.572 -27.420 1.00 0.00 C ATOM 265 CE2 PHE A 17 -8.680 -7.105 -27.903 1.00 0.00 C ATOM 266 CZ PHE A 17 -10.022 -7.061 -28.299 1.00 0.00 C ATOM 0 H PHE A 17 -7.878 -4.472 -22.472 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.471 -4.210 -25.235 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.138 -6.302 -23.936 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.738 -5.620 -23.723 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.379 -5.758 -25.465 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -7.275 -6.689 -26.326 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -12.031 -6.536 -27.726 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.929 -7.484 -28.580 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.306 -7.404 -29.283 1.00 0.00 H new ATOM 276 N CYS A 18 -10.256 -2.788 -24.124 1.00 0.00 N ATOM 277 CA CYS A 18 -11.285 -1.825 -24.466 1.00 0.00 C ATOM 278 C CYS A 18 -10.757 -0.455 -24.877 1.00 0.00 C ATOM 279 O CYS A 18 -11.217 0.123 -25.861 1.00 0.00 O ATOM 280 CB CYS A 18 -12.292 -1.688 -23.293 1.00 0.00 C ATOM 281 SG CYS A 18 -13.807 -0.763 -23.704 1.00 0.00 S ATOM 0 H CYS A 18 -10.298 -3.110 -23.157 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.784 -2.221 -25.351 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.571 -2.685 -22.952 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.794 -1.193 -22.459 1.00 0.00 H new ATOM 286 N LEU A 19 -9.764 0.097 -24.147 1.00 0.00 N ATOM 287 CA LEU A 19 -9.139 1.358 -24.507 1.00 0.00 C ATOM 288 C LEU A 19 -8.275 1.295 -25.759 1.00 0.00 C ATOM 289 O LEU A 19 -8.293 2.225 -26.561 1.00 0.00 O ATOM 290 CB LEU A 19 -8.438 2.057 -23.306 1.00 0.00 C ATOM 291 CG LEU A 19 -7.111 1.455 -22.798 1.00 0.00 C ATOM 292 CD1 LEU A 19 -5.877 2.062 -23.487 1.00 0.00 C ATOM 293 CD2 LEU A 19 -6.978 1.646 -21.278 1.00 0.00 C ATOM 0 H LEU A 19 -9.385 -0.327 -23.300 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.969 2.008 -24.785 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.250 3.094 -23.585 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.139 2.073 -22.472 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.145 0.394 -23.045 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.974 1.600 -23.089 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.934 1.882 -24.560 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.847 3.136 -23.301 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.036 1.215 -20.938 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.996 2.710 -21.042 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.807 1.148 -20.775 1.00 0.00 H new ATOM 305 N VAL A 20 -7.503 0.205 -25.995 1.00 0.00 N ATOM 306 CA VAL A 20 -6.692 0.090 -27.205 1.00 0.00 C ATOM 307 C VAL A 20 -7.525 -0.034 -28.477 1.00 0.00 C ATOM 308 O VAL A 20 -7.248 0.626 -29.484 1.00 0.00 O ATOM 309 CB VAL A 20 -5.580 -0.957 -27.107 1.00 0.00 C ATOM 310 CG1 VAL A 20 -6.095 -2.401 -27.237 1.00 0.00 C ATOM 311 CG2 VAL A 20 -4.495 -0.668 -28.164 1.00 0.00 C ATOM 0 H VAL A 20 -7.434 -0.592 -25.363 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.172 1.044 -27.286 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.152 -0.877 -26.108 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.258 -3.094 -27.159 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.811 -2.605 -26.440 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.582 -2.528 -28.204 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.706 -1.416 -28.090 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.938 -0.705 -29.159 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.073 0.322 -27.991 1.00 0.00 H new ATOM 321 N THR A 21 -8.628 -0.823 -28.471 1.00 0.00 N ATOM 322 CA THR A 21 -9.577 -0.841 -29.587 1.00 0.00 C ATOM 323 C THR A 21 -10.296 0.485 -29.738 1.00 0.00 C ATOM 324 O THR A 21 -10.412 1.003 -30.849 1.00 0.00 O ATOM 325 CB THR A 21 -10.611 -1.970 -29.562 1.00 0.00 C ATOM 326 OG1 THR A 21 -11.485 -1.902 -28.444 1.00 0.00 O ATOM 327 CG2 THR A 21 -9.894 -3.325 -29.496 1.00 0.00 C ATOM 0 H THR A 21 -8.872 -1.449 -27.704 1.00 0.00 H new ATOM 0 HA THR A 21 -8.939 -1.031 -30.450 1.00 0.00 H new ATOM 0 HB THR A 21 -11.201 -1.861 -30.472 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.994 -2.141 -27.630 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.632 -4.127 -29.478 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.254 -3.441 -30.370 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.286 -3.371 -28.592 1.00 0.00 H new ATOM 335 N LYS A 22 -10.728 1.066 -28.595 1.00 0.00 N ATOM 336 CA LYS A 22 -11.447 2.323 -28.418 1.00 0.00 C ATOM 337 C LYS A 22 -12.939 2.091 -28.586 1.00 0.00 C ATOM 338 O LYS A 22 -13.717 3.013 -28.818 1.00 0.00 O ATOM 339 CB LYS A 22 -10.961 3.505 -29.305 1.00 0.00 C ATOM 340 CG LYS A 22 -9.479 3.867 -29.104 1.00 0.00 C ATOM 341 CD LYS A 22 -8.872 4.577 -30.328 1.00 0.00 C ATOM 342 CE LYS A 22 -7.686 3.842 -30.971 1.00 0.00 C ATOM 343 NZ LYS A 22 -8.051 2.453 -31.322 1.00 0.00 N ATOM 0 H LYS A 22 -10.560 0.614 -27.696 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.223 2.646 -27.401 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.124 3.251 -30.352 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.571 4.382 -29.091 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.381 4.511 -28.230 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.912 2.959 -28.897 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.651 4.708 -31.079 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.546 5.573 -30.029 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.365 4.375 -31.866 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.840 3.837 -30.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.453 1.791 -30.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.050 2.286 -31.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.907 2.303 -32.341 1.00 0.00 H new ATOM 357 N LYS A 23 -13.378 0.824 -28.468 1.00 0.00 N ATOM 358 CA LYS A 23 -14.741 0.459 -28.803 1.00 0.00 C ATOM 359 C LYS A 23 -15.127 -0.868 -28.158 1.00 0.00 C ATOM 360 O LYS A 23 -16.176 -1.441 -28.440 1.00 0.00 O ATOM 361 CB LYS A 23 -14.847 0.347 -30.356 1.00 0.00 C ATOM 362 CG LYS A 23 -16.269 0.379 -30.949 1.00 0.00 C ATOM 363 CD LYS A 23 -16.237 0.285 -32.486 1.00 0.00 C ATOM 364 CE LYS A 23 -17.609 0.168 -33.163 1.00 0.00 C ATOM 365 NZ LYS A 23 -18.402 1.398 -32.941 1.00 0.00 N ATOM 0 H LYS A 23 -12.801 0.048 -28.143 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.424 1.221 -28.427 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.274 1.163 -30.797 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.369 -0.582 -30.665 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.853 -0.448 -30.544 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.770 1.300 -30.649 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.731 1.167 -32.877 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.636 -0.579 -32.769 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.481 -0.001 -34.232 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -18.145 -0.694 -32.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -19.328 1.303 -33.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -18.540 1.543 -31.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.896 2.214 -33.341 1.00 0.00 H new ATOM 379 N CYS A 24 -14.270 -1.410 -27.265 1.00 0.00 N ATOM 380 CA CYS A 24 -14.395 -2.754 -26.715 1.00 0.00 C ATOM 381 C CYS A 24 -14.365 -3.836 -27.777 1.00 0.00 C ATOM 382 O CYS A 24 -13.318 -4.039 -28.398 1.00 0.00 O ATOM 383 CB CYS A 24 -15.582 -2.928 -25.734 1.00 0.00 C ATOM 384 SG CYS A 24 -15.431 -1.822 -24.299 1.00 0.00 S ATOM 0 H CYS A 24 -13.459 -0.905 -26.907 1.00 0.00 H new ATOM 0 HA CYS A 24 -13.497 -2.885 -26.111 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -16.518 -2.724 -26.254 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.625 -3.963 -25.394 1.00 0.00 H new TER 389 CYS A 24