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+ -136:sc= 0.26 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -154:sc= 1.33 (180deg=0.81) USER MOD Single : A 21 THR OG1 : rot 179:sc= 1.07 USER MOD Single : A 22 LYS NZ :NH3+ -142:sc= 1.74 (180deg=0.287) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.934 2.996 -6.728 1.00 0.00 N ATOM 2 CA PHE A 1 3.965 2.282 -5.481 1.00 0.00 C ATOM 3 C PHE A 1 2.874 1.223 -5.546 1.00 0.00 C ATOM 4 O PHE A 1 2.261 1.037 -6.600 1.00 0.00 O ATOM 5 CB PHE A 1 3.833 3.274 -4.286 1.00 0.00 C ATOM 6 CG PHE A 1 4.157 2.668 -2.944 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.258 2.811 -1.875 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.351 1.955 -2.735 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.530 2.233 -0.628 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.627 1.375 -1.490 1.00 0.00 C ATOM 11 CZ PHE A 1 4.714 1.511 -0.437 1.00 0.00 C ATOM 0 H1 PHE A 1 4.905 3.132 -7.074 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.390 2.451 -7.427 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.484 3.923 -6.586 1.00 0.00 H new ATOM 0 HA PHE A 1 4.916 1.777 -5.315 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.494 4.123 -4.458 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.815 3.662 -4.261 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.346 3.373 -2.016 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.062 1.854 -3.542 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.827 2.344 0.185 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.544 0.823 -1.342 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.923 1.059 0.521 1.00 0.00 H new ATOM 21 N LEU A 2 2.618 0.495 -4.432 1.00 0.00 N ATOM 22 CA LEU A 2 1.724 -0.659 -4.355 1.00 0.00 C ATOM 23 C LEU A 2 2.134 -1.826 -5.279 1.00 0.00 C ATOM 24 O LEU A 2 3.130 -1.723 -6.000 1.00 0.00 O ATOM 25 CB LEU A 2 0.236 -0.218 -4.548 1.00 0.00 C ATOM 26 CG LEU A 2 -0.527 0.089 -3.239 1.00 0.00 C ATOM 27 CD1 LEU A 2 0.070 1.267 -2.457 1.00 0.00 C ATOM 28 CD2 LEU A 2 -2.007 0.365 -3.542 1.00 0.00 C ATOM 0 H LEU A 2 3.051 0.714 -3.535 1.00 0.00 H new ATOM 0 HA LEU A 2 1.820 -1.069 -3.350 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.214 0.669 -5.181 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.294 -1.005 -5.084 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.431 -0.795 -2.608 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.510 1.432 -1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.103 1.042 -2.192 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.042 2.165 -3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.535 0.580 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -2.088 1.221 -4.212 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.450 -0.510 -4.017 1.00 0.00 H new ATOM 40 N PRO A 3 1.461 -2.981 -5.333 1.00 0.00 N ATOM 41 CA PRO A 3 1.766 -3.989 -6.349 1.00 0.00 C ATOM 42 C PRO A 3 1.162 -3.590 -7.693 1.00 0.00 C ATOM 43 O PRO A 3 0.207 -4.200 -8.177 1.00 0.00 O ATOM 44 CB PRO A 3 1.161 -5.282 -5.769 1.00 0.00 C ATOM 45 CG PRO A 3 0.050 -4.803 -4.832 1.00 0.00 C ATOM 46 CD PRO A 3 0.649 -3.529 -4.241 1.00 0.00 C ATOM 0 HA PRO A 3 2.830 -4.108 -6.552 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.766 -5.923 -6.557 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.910 -5.863 -5.231 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.878 -4.605 -5.369 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.179 -5.540 -4.062 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.127 -2.829 -3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.255 -3.744 -3.361 1.00 0.00 H new ATOM 54 N ILE A 4 1.737 -2.552 -8.329 1.00 0.00 N ATOM 55 CA ILE A 4 1.264 -1.929 -9.552 1.00 0.00 C ATOM 56 C ILE A 4 1.189 -2.879 -10.738 1.00 0.00 C ATOM 57 O ILE A 4 0.203 -2.890 -11.468 1.00 0.00 O ATOM 58 CB ILE A 4 2.060 -0.660 -9.865 1.00 0.00 C ATOM 59 CG1 ILE A 4 1.439 0.124 -11.047 1.00 0.00 C ATOM 60 CG2 ILE A 4 3.563 -0.960 -10.075 1.00 0.00 C ATOM 61 CD1 ILE A 4 2.000 1.544 -11.191 1.00 0.00 C ATOM 0 H ILE A 4 2.587 -2.112 -7.975 1.00 0.00 H new ATOM 0 HA ILE A 4 0.230 -1.638 -9.368 1.00 0.00 H new ATOM 0 HB ILE A 4 1.997 -0.010 -8.992 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.616 -0.425 -11.972 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.359 0.179 -10.911 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.092 -0.033 -10.295 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.975 -1.407 -9.170 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.683 -1.652 -10.908 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.524 2.039 -12.037 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.800 2.108 -10.280 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.076 1.495 -11.358 1.00 0.00 H new ATOM 73 N LEU A 5 2.189 -3.764 -10.928 1.00 0.00 N ATOM 74 CA LEU A 5 2.202 -4.758 -11.990 1.00 0.00 C ATOM 75 C LEU A 5 1.058 -5.764 -11.893 1.00 0.00 C ATOM 76 O LEU A 5 0.395 -6.080 -12.879 1.00 0.00 O ATOM 77 CB LEU A 5 3.551 -5.519 -12.002 1.00 0.00 C ATOM 78 CG LEU A 5 4.798 -4.619 -12.155 1.00 0.00 C ATOM 79 CD1 LEU A 5 6.075 -5.469 -12.076 1.00 0.00 C ATOM 80 CD2 LEU A 5 4.786 -3.817 -13.466 1.00 0.00 C ATOM 0 H LEU A 5 3.016 -3.798 -10.333 1.00 0.00 H new ATOM 0 HA LEU A 5 2.069 -4.205 -12.920 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.641 -6.087 -11.076 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.538 -6.241 -12.818 1.00 0.00 H new ATOM 0 HG LEU A 5 4.779 -3.902 -11.334 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.948 -4.825 -12.185 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.116 -5.976 -11.112 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.069 -6.210 -12.875 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.684 -3.201 -13.524 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.761 -4.504 -14.312 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.904 -3.177 -13.493 1.00 0.00 H new ATOM 92 N ALA A 6 0.760 -6.251 -10.670 1.00 0.00 N ATOM 93 CA ALA A 6 -0.377 -7.108 -10.396 1.00 0.00 C ATOM 94 C ALA A 6 -1.708 -6.403 -10.629 1.00 0.00 C ATOM 95 O ALA A 6 -2.639 -6.962 -11.205 1.00 0.00 O ATOM 96 CB ALA A 6 -0.301 -7.625 -8.947 1.00 0.00 C ATOM 0 H ALA A 6 1.321 -6.047 -9.843 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.331 -7.944 -11.094 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.157 -8.269 -8.745 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.620 -8.192 -8.811 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.312 -6.780 -8.258 1.00 0.00 H new ATOM 102 N SER A 7 -1.812 -5.122 -10.218 1.00 0.00 N ATOM 103 CA SER A 7 -2.966 -4.271 -10.493 1.00 0.00 C ATOM 104 C SER A 7 -3.196 -4.050 -11.983 1.00 0.00 C ATOM 105 O SER A 7 -4.313 -4.162 -12.485 1.00 0.00 O ATOM 106 CB SER A 7 -2.829 -2.897 -9.784 1.00 0.00 C ATOM 107 OG SER A 7 -4.065 -2.176 -9.767 1.00 0.00 O ATOM 0 H SER A 7 -1.083 -4.653 -9.680 1.00 0.00 H new ATOM 0 HA SER A 7 -3.831 -4.803 -10.097 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.485 -3.050 -8.761 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.069 -2.302 -10.291 1.00 0.00 H new ATOM 0 HG SER A 7 -3.937 -1.318 -9.311 1.00 0.00 H new ATOM 113 N LEU A 8 -2.126 -3.795 -12.760 1.00 0.00 N ATOM 114 CA LEU A 8 -2.198 -3.707 -14.208 1.00 0.00 C ATOM 115 C LEU A 8 -2.667 -5.005 -14.859 1.00 0.00 C ATOM 116 O LEU A 8 -3.604 -5.007 -15.654 1.00 0.00 O ATOM 117 CB LEU A 8 -0.823 -3.278 -14.795 1.00 0.00 C ATOM 118 CG LEU A 8 -0.681 -1.770 -15.120 1.00 0.00 C ATOM 119 CD1 LEU A 8 -1.447 -1.394 -16.398 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.083 -0.843 -13.960 1.00 0.00 C ATOM 0 H LEU A 8 -1.189 -3.645 -12.387 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.946 -2.948 -14.438 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.042 -3.555 -14.087 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.643 -3.847 -15.707 1.00 0.00 H new ATOM 0 HG LEU A 8 0.385 -1.612 -15.285 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.325 -0.329 -16.595 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.055 -1.966 -17.239 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.505 -1.620 -16.268 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.956 0.196 -14.264 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.126 -1.020 -13.698 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.452 -1.048 -13.095 1.00 0.00 H new ATOM 132 N ALA A 9 -2.083 -6.160 -14.491 1.00 0.00 N ATOM 133 CA ALA A 9 -2.490 -7.437 -15.044 1.00 0.00 C ATOM 134 C ALA A 9 -3.904 -7.881 -14.666 1.00 0.00 C ATOM 135 O ALA A 9 -4.708 -8.253 -15.518 1.00 0.00 O ATOM 136 CB ALA A 9 -1.477 -8.507 -14.589 1.00 0.00 C ATOM 0 H ALA A 9 -1.326 -6.221 -13.810 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.505 -7.316 -16.127 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.765 -9.477 -14.995 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.483 -8.244 -14.950 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.466 -8.558 -13.500 1.00 0.00 H new ATOM 142 N ALA A 10 -4.264 -7.814 -13.370 1.00 0.00 N ATOM 143 CA ALA A 10 -5.475 -8.440 -12.877 1.00 0.00 C ATOM 144 C ALA A 10 -6.626 -7.468 -12.675 1.00 0.00 C ATOM 145 O ALA A 10 -7.736 -7.871 -12.336 1.00 0.00 O ATOM 146 CB ALA A 10 -5.157 -9.129 -11.534 1.00 0.00 C ATOM 0 H ALA A 10 -3.722 -7.328 -12.655 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.800 -9.153 -13.635 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.058 -9.606 -11.148 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.384 -9.882 -11.686 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.804 -8.386 -10.818 1.00 0.00 H new ATOM 152 N LYS A 11 -6.410 -6.158 -12.897 1.00 0.00 N ATOM 153 CA LYS A 11 -7.449 -5.161 -12.695 1.00 0.00 C ATOM 154 C LYS A 11 -7.525 -4.175 -13.851 1.00 0.00 C ATOM 155 O LYS A 11 -8.562 -3.547 -14.061 1.00 0.00 O ATOM 156 CB LYS A 11 -7.232 -4.427 -11.336 1.00 0.00 C ATOM 157 CG LYS A 11 -8.425 -4.493 -10.358 1.00 0.00 C ATOM 158 CD LYS A 11 -8.762 -5.933 -9.919 1.00 0.00 C ATOM 159 CE LYS A 11 -9.831 -6.070 -8.827 1.00 0.00 C ATOM 160 NZ LYS A 11 -9.310 -5.597 -7.525 1.00 0.00 N ATOM 0 H LYS A 11 -5.520 -5.776 -13.217 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.408 -5.678 -12.662 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.357 -4.854 -10.846 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.006 -3.380 -11.538 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.199 -3.893 -9.476 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.301 -4.048 -10.830 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.092 -6.491 -10.795 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.847 -6.408 -9.565 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.715 -5.494 -9.102 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.142 -7.111 -8.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.048 -5.698 -6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.480 -6.164 -7.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.036 -4.597 -7.604 1.00 0.00 H new ATOM 174 N PHE A 12 -6.462 -4.024 -14.672 1.00 0.00 N ATOM 175 CA PHE A 12 -6.540 -3.209 -15.876 1.00 0.00 C ATOM 176 C PHE A 12 -6.620 -4.081 -17.123 1.00 0.00 C ATOM 177 O PHE A 12 -6.794 -3.544 -18.209 1.00 0.00 O ATOM 178 CB PHE A 12 -5.330 -2.240 -16.079 1.00 0.00 C ATOM 179 CG PHE A 12 -5.282 -0.991 -15.224 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.907 0.246 -15.783 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.469 -1.058 -13.830 1.00 0.00 C ATOM 182 CE1 PHE A 12 -4.719 1.379 -14.983 1.00 0.00 C ATOM 183 CE2 PHE A 12 -5.303 0.078 -13.026 1.00 0.00 C ATOM 184 CZ PHE A 12 -4.926 1.296 -13.601 1.00 0.00 C ATOM 0 H PHE A 12 -5.552 -4.457 -14.513 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.442 -2.613 -15.735 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -4.414 -2.804 -15.902 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.318 -1.932 -17.125 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.762 0.322 -16.850 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.744 -1.998 -13.374 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.415 2.314 -15.430 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.467 0.013 -11.960 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.795 2.170 -12.980 1.00 0.00 H new ATOM 194 N GLY A 13 -6.546 -5.428 -17.034 1.00 0.00 N ATOM 195 CA GLY A 13 -6.573 -6.332 -18.198 1.00 0.00 C ATOM 196 C GLY A 13 -7.634 -6.101 -19.271 1.00 0.00 C ATOM 197 O GLY A 13 -7.271 -5.854 -20.422 1.00 0.00 O ATOM 0 H GLY A 13 -6.465 -5.919 -16.143 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.597 -6.282 -18.680 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -6.693 -7.349 -17.826 1.00 0.00 H new ATOM 201 N PRO A 14 -8.938 -6.107 -18.995 1.00 0.00 N ATOM 202 CA PRO A 14 -9.943 -5.916 -20.042 1.00 0.00 C ATOM 203 C PRO A 14 -10.106 -4.440 -20.352 1.00 0.00 C ATOM 204 O PRO A 14 -10.555 -4.084 -21.437 1.00 0.00 O ATOM 205 CB PRO A 14 -11.222 -6.525 -19.439 1.00 0.00 C ATOM 206 CG PRO A 14 -11.017 -6.442 -17.922 1.00 0.00 C ATOM 207 CD PRO A 14 -9.513 -6.671 -17.770 1.00 0.00 C ATOM 0 HA PRO A 14 -9.679 -6.385 -20.990 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.108 -5.971 -19.749 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -11.360 -7.556 -19.764 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.321 -5.473 -17.525 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -11.597 -7.199 -17.394 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.122 -6.175 -16.882 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.279 -7.731 -17.672 1.00 0.00 H new ATOM 215 N LYS A 15 -9.743 -3.558 -19.405 1.00 0.00 N ATOM 216 CA LYS A 15 -9.703 -2.116 -19.562 1.00 0.00 C ATOM 217 C LYS A 15 -8.665 -1.687 -20.596 1.00 0.00 C ATOM 218 O LYS A 15 -8.922 -0.819 -21.427 1.00 0.00 O ATOM 219 CB LYS A 15 -9.421 -1.505 -18.167 1.00 0.00 C ATOM 220 CG LYS A 15 -9.183 0.010 -18.081 1.00 0.00 C ATOM 221 CD LYS A 15 -8.761 0.378 -16.646 1.00 0.00 C ATOM 222 CE LYS A 15 -8.353 1.840 -16.459 1.00 0.00 C ATOM 223 NZ LYS A 15 -7.865 2.040 -15.075 1.00 0.00 N ATOM 0 H LYS A 15 -9.459 -3.857 -18.472 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.658 -1.752 -19.941 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.263 -1.749 -17.519 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.545 -2.005 -17.754 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.409 0.309 -18.788 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.090 0.548 -18.355 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.586 0.155 -15.970 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.927 -0.259 -16.352 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.574 2.106 -17.173 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.202 2.494 -16.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.003 3.033 -14.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.396 1.423 -14.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.853 1.804 -15.026 1.00 0.00 H new ATOM 237 N LEU A 16 -7.478 -2.333 -20.583 1.00 0.00 N ATOM 238 CA LEU A 16 -6.403 -2.172 -21.545 1.00 0.00 C ATOM 239 C LEU A 16 -6.837 -2.556 -22.948 1.00 0.00 C ATOM 240 O LEU A 16 -6.636 -1.807 -23.901 1.00 0.00 O ATOM 241 CB LEU A 16 -5.181 -3.004 -21.071 1.00 0.00 C ATOM 242 CG LEU A 16 -3.822 -2.685 -21.737 1.00 0.00 C ATOM 243 CD1 LEU A 16 -2.675 -3.133 -20.812 1.00 0.00 C ATOM 244 CD2 LEU A 16 -3.638 -3.348 -23.114 1.00 0.00 C ATOM 0 H LEU A 16 -7.248 -3.012 -19.858 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.123 -1.120 -21.596 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.073 -2.867 -19.995 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.402 -4.058 -21.237 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.805 -1.607 -21.896 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.718 -2.907 -21.283 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.746 -2.603 -19.862 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.748 -4.206 -20.635 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.663 -3.079 -23.520 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.701 -4.431 -23.008 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.420 -3.004 -23.791 1.00 0.00 H new ATOM 256 N PHE A 17 -7.533 -3.703 -23.097 1.00 0.00 N ATOM 257 CA PHE A 17 -8.137 -4.099 -24.358 1.00 0.00 C ATOM 258 C PHE A 17 -9.191 -3.094 -24.828 1.00 0.00 C ATOM 259 O PHE A 17 -9.209 -2.668 -25.980 1.00 0.00 O ATOM 260 CB PHE A 17 -8.750 -5.520 -24.216 1.00 0.00 C ATOM 261 CG PHE A 17 -9.200 -6.058 -25.550 1.00 0.00 C ATOM 262 CD1 PHE A 17 -10.559 -6.038 -25.908 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.260 -6.547 -26.470 1.00 0.00 C ATOM 264 CE1 PHE A 17 -10.971 -6.498 -27.165 1.00 0.00 C ATOM 265 CE2 PHE A 17 -8.668 -7.012 -27.728 1.00 0.00 C ATOM 266 CZ PHE A 17 -10.025 -6.987 -28.074 1.00 0.00 C ATOM 0 H PHE A 17 -7.684 -4.370 -22.340 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.357 -4.116 -25.120 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.013 -6.194 -23.779 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.597 -5.486 -23.531 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.292 -5.665 -25.208 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -7.213 -6.565 -26.207 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -12.017 -6.476 -27.433 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.938 -7.389 -28.429 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.342 -7.345 -29.042 1.00 0.00 H new ATOM 276 N CYS A 18 -10.072 -2.643 -23.914 1.00 0.00 N ATOM 277 CA CYS A 18 -11.131 -1.707 -24.235 1.00 0.00 C ATOM 278 C CYS A 18 -10.659 -0.351 -24.740 1.00 0.00 C ATOM 279 O CYS A 18 -11.188 0.151 -25.733 1.00 0.00 O ATOM 280 CB CYS A 18 -12.076 -1.523 -23.018 1.00 0.00 C ATOM 281 SG CYS A 18 -13.635 -0.663 -23.406 1.00 0.00 S ATOM 0 H CYS A 18 -10.057 -2.927 -22.934 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.666 -2.158 -25.071 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.309 -2.503 -22.602 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.549 -0.965 -22.244 1.00 0.00 H new ATOM 286 N LEU A 19 -9.645 0.277 -24.102 1.00 0.00 N ATOM 287 CA LEU A 19 -9.183 1.578 -24.561 1.00 0.00 C ATOM 288 C LEU A 19 -8.189 1.522 -25.712 1.00 0.00 C ATOM 289 O LEU A 19 -8.063 2.493 -26.452 1.00 0.00 O ATOM 290 CB LEU A 19 -8.730 2.527 -23.411 1.00 0.00 C ATOM 291 CG LEU A 19 -7.224 2.638 -23.078 1.00 0.00 C ATOM 292 CD1 LEU A 19 -6.987 3.796 -22.096 1.00 0.00 C ATOM 293 CD2 LEU A 19 -6.642 1.349 -22.498 1.00 0.00 C ATOM 0 H LEU A 19 -9.151 -0.095 -23.291 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.076 2.037 -24.985 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.088 3.528 -23.651 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.245 2.213 -22.503 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.709 2.827 -24.020 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.924 3.867 -21.867 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.324 4.730 -22.546 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.545 3.614 -21.177 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.582 1.492 -22.286 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.166 1.096 -21.576 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.762 0.539 -23.218 1.00 0.00 H new ATOM 305 N VAL A 20 -7.486 0.388 -25.958 1.00 0.00 N ATOM 306 CA VAL A 20 -6.681 0.257 -27.171 1.00 0.00 C ATOM 307 C VAL A 20 -7.544 0.097 -28.420 1.00 0.00 C ATOM 308 O VAL A 20 -7.328 0.768 -29.436 1.00 0.00 O ATOM 309 CB VAL A 20 -5.558 -0.780 -27.071 1.00 0.00 C ATOM 310 CG1 VAL A 20 -6.053 -2.235 -27.152 1.00 0.00 C ATOM 311 CG2 VAL A 20 -4.502 -0.506 -28.162 1.00 0.00 C ATOM 0 H VAL A 20 -7.467 -0.424 -25.341 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.156 1.206 -27.277 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.114 -0.671 -26.082 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.203 -2.913 -27.074 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.748 -2.429 -26.335 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.559 -2.395 -28.104 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.704 -1.245 -28.089 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.969 -0.572 -29.145 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.086 0.492 -28.024 1.00 0.00 H new ATOM 321 N THR A 21 -8.614 -0.737 -28.371 1.00 0.00 N ATOM 322 CA THR A 21 -9.587 -0.831 -29.460 1.00 0.00 C ATOM 323 C THR A 21 -10.367 0.456 -29.619 1.00 0.00 C ATOM 324 O THR A 21 -10.529 0.947 -30.736 1.00 0.00 O ATOM 325 CB THR A 21 -10.570 -2.002 -29.385 1.00 0.00 C ATOM 326 OG1 THR A 21 -11.429 -1.938 -28.255 1.00 0.00 O ATOM 327 CG2 THR A 21 -9.795 -3.323 -29.295 1.00 0.00 C ATOM 0 H THR A 21 -8.814 -1.351 -27.581 1.00 0.00 H new ATOM 0 HA THR A 21 -8.962 -1.021 -30.333 1.00 0.00 H new ATOM 0 HB THR A 21 -11.179 -1.945 -30.288 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.048 -2.698 -28.271 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.498 -4.154 -29.242 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.165 -3.436 -30.177 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.170 -3.318 -28.402 1.00 0.00 H new ATOM 335 N LYS A 22 -10.795 1.043 -28.478 1.00 0.00 N ATOM 336 CA LYS A 22 -11.521 2.299 -28.318 1.00 0.00 C ATOM 337 C LYS A 22 -13.010 2.058 -28.480 1.00 0.00 C ATOM 338 O LYS A 22 -13.793 2.967 -28.745 1.00 0.00 O ATOM 339 CB LYS A 22 -11.005 3.481 -29.192 1.00 0.00 C ATOM 340 CG LYS A 22 -9.521 3.795 -28.931 1.00 0.00 C ATOM 341 CD LYS A 22 -8.808 4.613 -30.024 1.00 0.00 C ATOM 342 CE LYS A 22 -8.736 3.966 -31.418 1.00 0.00 C ATOM 343 NZ LYS A 22 -8.363 2.538 -31.338 1.00 0.00 N ATOM 0 H LYS A 22 -10.620 0.602 -27.575 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.321 2.640 -27.302 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.143 3.238 -30.246 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.603 4.369 -28.988 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.444 4.338 -27.989 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.987 2.854 -28.801 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.314 5.574 -30.118 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.791 4.820 -29.689 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.701 4.063 -31.915 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.008 4.499 -32.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.731 2.300 -32.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.875 2.356 -30.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.220 1.952 -31.392 1.00 0.00 H new ATOM 357 N LYS A 23 -13.436 0.792 -28.308 1.00 0.00 N ATOM 358 CA LYS A 23 -14.810 0.399 -28.546 1.00 0.00 C ATOM 359 C LYS A 23 -15.123 -0.927 -27.860 1.00 0.00 C ATOM 360 O LYS A 23 -16.172 -1.530 -28.075 1.00 0.00 O ATOM 361 CB LYS A 23 -15.031 0.270 -30.085 1.00 0.00 C ATOM 362 CG LYS A 23 -16.497 0.302 -30.560 1.00 0.00 C ATOM 363 CD LYS A 23 -16.592 0.208 -32.094 1.00 0.00 C ATOM 364 CE LYS A 23 -18.018 0.112 -32.652 1.00 0.00 C ATOM 365 NZ LYS A 23 -18.773 1.347 -32.347 1.00 0.00 N ATOM 0 H LYS A 23 -12.832 0.029 -28.002 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.478 1.155 -28.132 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.492 1.078 -30.579 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.581 -0.665 -30.420 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.046 -0.525 -30.109 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.971 1.223 -30.220 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.107 1.083 -32.527 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.029 -0.665 -32.425 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.984 -0.045 -33.730 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -18.527 -0.750 -32.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -19.737 1.268 -32.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -18.820 1.480 -31.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.294 2.163 -32.779 1.00 0.00 H new ATOM 379 N CYS A 24 -14.202 -1.438 -27.013 1.00 0.00 N ATOM 380 CA CYS A 24 -14.256 -2.781 -26.450 1.00 0.00 C ATOM 381 C CYS A 24 -14.269 -3.872 -27.503 1.00 0.00 C ATOM 382 O CYS A 24 -13.256 -4.070 -28.179 1.00 0.00 O ATOM 383 CB CYS A 24 -15.375 -2.980 -25.396 1.00 0.00 C ATOM 384 SG CYS A 24 -15.169 -1.857 -23.980 1.00 0.00 S ATOM 0 H CYS A 24 -13.388 -0.907 -26.703 1.00 0.00 H new ATOM 0 HA CYS A 24 -13.316 -2.881 -25.907 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -16.347 -2.808 -25.859 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.367 -4.012 -25.046 1.00 0.00 H new TER 389 CYS A 24