USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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 7 SER OG : rot 171:sc= 0.986 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 161:sc= 1.15 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 156:sc= 1.2 (180deg=1.1) USER MOD Single : A 21 THR OG1 : rot 73:sc= 0.145 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 1.830 1.969 -2.207 1.00 0.00 N ATOM 22 CA LEU A 2 2.163 3.212 -2.875 1.00 0.00 C ATOM 23 C LEU A 2 0.995 3.825 -3.672 1.00 0.00 C ATOM 24 O LEU A 2 0.215 3.088 -4.284 1.00 0.00 O ATOM 25 CB LEU A 2 3.389 3.033 -3.815 1.00 0.00 C ATOM 26 CG LEU A 2 4.769 3.047 -3.115 1.00 0.00 C ATOM 27 CD1 LEU A 2 5.018 1.847 -2.189 1.00 0.00 C ATOM 28 CD2 LEU A 2 5.887 3.116 -4.167 1.00 0.00 C ATOM 0 HA LEU A 2 2.405 3.909 -2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.281 2.089 -4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.371 3.826 -4.562 1.00 0.00 H new ATOM 0 HG LEU A 2 4.772 3.933 -2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.007 1.934 -1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.262 1.830 -1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.962 0.924 -2.766 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.856 3.126 -3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.825 2.247 -4.822 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.774 4.025 -4.758 1.00 0.00 H new ATOM 40 N PRO A 3 0.855 5.163 -3.766 1.00 0.00 N ATOM 41 CA PRO A 3 -0.280 5.840 -4.412 1.00 0.00 C ATOM 42 C PRO A 3 -0.321 5.635 -5.918 1.00 0.00 C ATOM 43 O PRO A 3 -1.253 6.084 -6.587 1.00 0.00 O ATOM 44 CB PRO A 3 -0.097 7.321 -4.035 1.00 0.00 C ATOM 45 CG PRO A 3 1.403 7.465 -3.772 1.00 0.00 C ATOM 46 CD PRO A 3 1.749 6.130 -3.118 1.00 0.00 C ATOM 0 HA PRO A 3 -1.234 5.435 -4.074 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.424 7.979 -4.840 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.682 7.581 -3.153 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.964 7.624 -4.693 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.622 8.308 -3.116 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.796 5.870 -3.275 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.586 6.161 -2.041 1.00 0.00 H new ATOM 54 N ILE A 4 0.669 4.920 -6.477 1.00 0.00 N ATOM 55 CA ILE A 4 0.710 4.420 -7.835 1.00 0.00 C ATOM 56 C ILE A 4 -0.515 3.560 -8.127 1.00 0.00 C ATOM 57 O ILE A 4 -1.131 3.701 -9.181 1.00 0.00 O ATOM 58 CB ILE A 4 1.993 3.619 -8.075 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.244 4.478 -7.754 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.033 3.102 -9.533 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.556 3.683 -7.782 1.00 0.00 C ATOM 0 H ILE A 4 1.505 4.668 -5.950 1.00 0.00 H new ATOM 0 HA ILE A 4 0.703 5.273 -8.513 1.00 0.00 H new ATOM 0 HB ILE A 4 1.999 2.759 -7.405 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.308 5.295 -8.473 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.122 4.929 -6.769 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.949 2.534 -9.693 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.171 2.460 -9.715 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.006 3.948 -10.220 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.389 4.347 -7.549 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.512 2.882 -7.044 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.701 3.254 -8.774 1.00 0.00 H new ATOM 73 N LEU A 5 -0.949 2.703 -7.174 1.00 0.00 N ATOM 74 CA LEU A 5 -2.150 1.892 -7.318 1.00 0.00 C ATOM 75 C LEU A 5 -3.427 2.709 -7.468 1.00 0.00 C ATOM 76 O LEU A 5 -4.245 2.443 -8.343 1.00 0.00 O ATOM 77 CB LEU A 5 -2.323 0.911 -6.134 1.00 0.00 C ATOM 78 CG LEU A 5 -1.143 -0.058 -5.902 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.516 -1.049 -4.790 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.733 -0.833 -7.164 1.00 0.00 C ATOM 0 H LEU A 5 -0.465 2.564 -6.287 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.998 1.337 -8.244 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.481 1.490 -5.224 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.227 0.324 -6.299 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.284 0.548 -5.615 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.687 -1.736 -4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.727 -0.502 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.400 -1.613 -5.087 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.101 -1.495 -6.930 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.577 -1.425 -7.518 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.431 -0.130 -7.941 1.00 0.00 H new ATOM 92 N ALA A 6 -3.600 3.778 -6.663 1.00 0.00 N ATOM 93 CA ALA A 6 -4.700 4.720 -6.790 1.00 0.00 C ATOM 94 C ALA A 6 -4.684 5.460 -8.127 1.00 0.00 C ATOM 95 O ALA A 6 -5.701 5.635 -8.798 1.00 0.00 O ATOM 96 CB ALA A 6 -4.648 5.726 -5.624 1.00 0.00 C ATOM 0 H ALA A 6 -2.962 4.003 -5.899 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.630 4.152 -6.754 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.472 6.434 -5.717 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.734 5.191 -4.678 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.701 6.266 -5.651 1.00 0.00 H new ATOM 102 N SER A 7 -3.483 5.869 -8.582 1.00 0.00 N ATOM 103 CA SER A 7 -3.280 6.469 -9.893 1.00 0.00 C ATOM 104 C SER A 7 -3.648 5.536 -11.044 1.00 0.00 C ATOM 105 O SER A 7 -4.325 5.932 -11.992 1.00 0.00 O ATOM 106 CB SER A 7 -1.808 6.939 -10.058 1.00 0.00 C ATOM 107 OG SER A 7 -1.660 7.894 -11.115 1.00 0.00 O ATOM 0 H SER A 7 -2.626 5.786 -8.036 1.00 0.00 H new ATOM 0 HA SER A 7 -3.953 7.325 -9.941 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.462 7.378 -9.123 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.173 6.076 -10.259 1.00 0.00 H new ATOM 0 HG SER A 7 -0.756 8.271 -11.091 1.00 0.00 H new ATOM 113 N LEU A 8 -3.245 4.250 -10.972 1.00 0.00 N ATOM 114 CA LEU A 8 -3.653 3.197 -11.890 1.00 0.00 C ATOM 115 C LEU A 8 -5.149 2.916 -11.849 1.00 0.00 C ATOM 116 O LEU A 8 -5.778 2.735 -12.889 1.00 0.00 O ATOM 117 CB LEU A 8 -2.886 1.880 -11.618 1.00 0.00 C ATOM 118 CG LEU A 8 -1.377 1.933 -11.946 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.674 0.684 -11.394 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.108 2.064 -13.452 1.00 0.00 C ATOM 0 H LEU A 8 -2.608 3.919 -10.247 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.406 3.569 -12.884 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.007 1.615 -10.568 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.343 1.082 -12.202 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.975 2.826 -11.467 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.389 0.731 -11.630 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.804 0.641 -10.313 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.108 -0.208 -11.847 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.033 2.097 -13.628 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.535 1.208 -13.974 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.565 2.981 -13.825 1.00 0.00 H new ATOM 132 N ALA A 9 -5.775 2.909 -10.658 1.00 0.00 N ATOM 133 CA ALA A 9 -7.206 2.751 -10.493 1.00 0.00 C ATOM 134 C ALA A 9 -8.021 3.846 -11.180 1.00 0.00 C ATOM 135 O ALA A 9 -8.984 3.564 -11.888 1.00 0.00 O ATOM 136 CB ALA A 9 -7.555 2.693 -8.995 1.00 0.00 C ATOM 0 H ALA A 9 -5.278 3.016 -9.774 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.476 1.814 -10.980 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.632 2.574 -8.877 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.044 1.847 -8.535 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.237 3.616 -8.511 1.00 0.00 H new ATOM 142 N ALA A 10 -7.622 5.126 -11.061 1.00 0.00 N ATOM 143 CA ALA A 10 -8.239 6.204 -11.815 1.00 0.00 C ATOM 144 C ALA A 10 -8.047 6.087 -13.335 1.00 0.00 C ATOM 145 O ALA A 10 -8.982 6.216 -14.133 1.00 0.00 O ATOM 146 CB ALA A 10 -7.657 7.541 -11.318 1.00 0.00 C ATOM 0 H ALA A 10 -6.869 5.428 -10.442 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.314 6.146 -11.644 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.109 8.363 -11.873 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.872 7.659 -10.256 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.578 7.548 -11.473 1.00 0.00 H new ATOM 152 N LYS A 11 -6.809 5.788 -13.780 1.00 0.00 N ATOM 153 CA LYS A 11 -6.480 5.614 -15.184 1.00 0.00 C ATOM 154 C LYS A 11 -7.172 4.425 -15.835 1.00 0.00 C ATOM 155 O LYS A 11 -7.776 4.560 -16.900 1.00 0.00 O ATOM 156 CB LYS A 11 -4.948 5.463 -15.356 1.00 0.00 C ATOM 157 CG LYS A 11 -4.189 6.778 -15.117 1.00 0.00 C ATOM 158 CD LYS A 11 -2.700 6.553 -14.800 1.00 0.00 C ATOM 159 CE LYS A 11 -1.955 7.865 -14.528 1.00 0.00 C ATOM 160 NZ LYS A 11 -0.733 7.618 -13.732 1.00 0.00 N ATOM 0 H LYS A 11 -6.011 5.662 -13.157 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.843 6.509 -15.689 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.582 4.706 -14.662 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.734 5.103 -16.362 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.277 7.410 -16.001 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.655 7.317 -14.292 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.611 5.901 -13.931 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.228 6.037 -15.636 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.690 8.341 -15.472 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.608 8.556 -13.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.087 8.428 -13.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.989 7.495 -12.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.262 6.757 -14.077 1.00 0.00 H new ATOM 174 N PHE A 12 -7.169 3.248 -15.190 1.00 0.00 N ATOM 175 CA PHE A 12 -7.544 2.005 -15.838 1.00 0.00 C ATOM 176 C PHE A 12 -8.621 1.241 -15.097 1.00 0.00 C ATOM 177 O PHE A 12 -9.381 0.519 -15.727 1.00 0.00 O ATOM 178 CB PHE A 12 -6.315 1.060 -15.937 1.00 0.00 C ATOM 179 CG PHE A 12 -5.190 1.713 -16.693 1.00 0.00 C ATOM 180 CD1 PHE A 12 -3.958 1.958 -16.063 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.351 2.082 -18.039 1.00 0.00 C ATOM 182 CE1 PHE A 12 -2.907 2.564 -16.763 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.304 2.694 -18.741 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.081 2.935 -18.102 1.00 0.00 C ATOM 0 H PHE A 12 -6.906 3.143 -14.210 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.924 2.293 -16.818 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.977 0.791 -14.936 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.603 0.134 -16.435 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.820 1.676 -15.029 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.290 1.892 -18.537 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.963 2.745 -16.270 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.440 2.980 -19.774 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.273 3.407 -18.642 1.00 0.00 H new ATOM 194 N GLY A 13 -8.762 1.391 -13.765 1.00 0.00 N ATOM 195 CA GLY A 13 -9.628 0.566 -12.905 1.00 0.00 C ATOM 196 C GLY A 13 -11.044 0.265 -13.353 1.00 0.00 C ATOM 197 O GLY A 13 -11.357 -0.911 -13.518 1.00 0.00 O ATOM 0 H GLY A 13 -8.261 2.111 -13.244 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.123 -0.388 -12.750 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.689 1.057 -11.933 1.00 0.00 H new ATOM 201 N PRO A 14 -11.939 1.213 -13.625 1.00 0.00 N ATOM 202 CA PRO A 14 -13.306 0.897 -14.050 1.00 0.00 C ATOM 203 C PRO A 14 -13.358 0.442 -15.496 1.00 0.00 C ATOM 204 O PRO A 14 -14.415 0.048 -15.975 1.00 0.00 O ATOM 205 CB PRO A 14 -14.071 2.215 -13.827 1.00 0.00 C ATOM 206 CG PRO A 14 -12.996 3.305 -13.882 1.00 0.00 C ATOM 207 CD PRO A 14 -11.792 2.618 -13.241 1.00 0.00 C ATOM 0 HA PRO A 14 -13.738 0.067 -13.492 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.829 2.368 -14.596 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.586 2.216 -12.867 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.787 3.617 -14.905 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.295 4.197 -13.331 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.853 3.035 -13.606 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.794 2.738 -12.158 1.00 0.00 H new ATOM 215 N LYS A 15 -12.230 0.505 -16.221 1.00 0.00 N ATOM 216 CA LYS A 15 -12.143 0.169 -17.624 1.00 0.00 C ATOM 217 C LYS A 15 -11.523 -1.218 -17.770 1.00 0.00 C ATOM 218 O LYS A 15 -11.653 -1.878 -18.798 1.00 0.00 O ATOM 219 CB LYS A 15 -11.269 1.247 -18.332 1.00 0.00 C ATOM 220 CG LYS A 15 -11.592 2.686 -17.868 1.00 0.00 C ATOM 221 CD LYS A 15 -10.766 3.773 -18.579 1.00 0.00 C ATOM 222 CE LYS A 15 -10.951 5.190 -18.003 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.371 5.283 -16.644 1.00 0.00 N ATOM 0 H LYS A 15 -11.338 0.800 -15.824 1.00 0.00 H new ATOM 0 HA LYS A 15 -13.132 0.152 -18.083 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.217 1.037 -18.140 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -11.417 1.177 -19.410 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -12.651 2.882 -18.035 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.420 2.758 -16.794 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.711 3.506 -18.523 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.036 3.785 -19.635 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.474 5.919 -18.658 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.012 5.438 -17.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.133 6.274 -16.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.062 4.939 -15.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.510 4.702 -16.594 1.00 0.00 H new ATOM 237 N LEU A 16 -10.884 -1.713 -16.686 1.00 0.00 N ATOM 238 CA LEU A 16 -10.162 -2.966 -16.575 1.00 0.00 C ATOM 239 C LEU A 16 -11.050 -4.166 -16.804 1.00 0.00 C ATOM 240 O LEU A 16 -10.678 -5.114 -17.490 1.00 0.00 O ATOM 241 CB LEU A 16 -9.462 -3.025 -15.194 1.00 0.00 C ATOM 242 CG LEU A 16 -8.439 -4.165 -14.990 1.00 0.00 C ATOM 243 CD1 LEU A 16 -7.324 -3.706 -14.037 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.078 -5.448 -14.434 1.00 0.00 C ATOM 0 H LEU A 16 -10.869 -1.194 -15.808 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.409 -3.003 -17.362 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.953 -2.076 -15.028 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.230 -3.113 -14.425 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.031 -4.399 -15.974 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.607 -4.516 -13.899 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.816 -2.840 -14.462 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.757 -3.436 -13.074 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.311 -6.213 -14.312 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.537 -5.237 -13.468 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.839 -5.805 -15.127 1.00 0.00 H new ATOM 256 N PHE A 17 -12.291 -4.120 -16.289 1.00 0.00 N ATOM 257 CA PHE A 17 -13.297 -5.150 -16.477 1.00 0.00 C ATOM 258 C PHE A 17 -13.603 -5.399 -17.949 1.00 0.00 C ATOM 259 O PHE A 17 -13.691 -6.534 -18.408 1.00 0.00 O ATOM 260 CB PHE A 17 -14.609 -4.763 -15.746 1.00 0.00 C ATOM 261 CG PHE A 17 -14.317 -4.458 -14.303 1.00 0.00 C ATOM 262 CD1 PHE A 17 -14.393 -3.140 -13.820 1.00 0.00 C ATOM 263 CD2 PHE A 17 -13.928 -5.485 -13.427 1.00 0.00 C ATOM 264 CE1 PHE A 17 -14.078 -2.853 -12.485 1.00 0.00 C ATOM 265 CE2 PHE A 17 -13.613 -5.201 -12.092 1.00 0.00 C ATOM 266 CZ PHE A 17 -13.687 -3.884 -11.622 1.00 0.00 C ATOM 0 H PHE A 17 -12.619 -3.341 -15.718 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.888 -6.068 -16.055 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -15.061 -3.895 -16.226 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -15.329 -5.578 -15.816 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.696 -2.343 -14.483 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -13.871 -6.502 -13.786 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -14.137 -1.837 -12.122 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -13.313 -5.997 -11.426 1.00 0.00 H new ATOM 0 HZ PHE A 17 -13.442 -3.663 -10.593 1.00 0.00 H new ATOM 276 N CYS A 18 -13.704 -4.325 -18.757 1.00 0.00 N ATOM 277 CA CYS A 18 -13.855 -4.462 -20.193 1.00 0.00 C ATOM 278 C CYS A 18 -12.581 -4.840 -20.919 1.00 0.00 C ATOM 279 O CYS A 18 -12.654 -5.454 -21.978 1.00 0.00 O ATOM 280 CB CYS A 18 -14.451 -3.189 -20.841 1.00 0.00 C ATOM 281 SG CYS A 18 -16.263 -3.171 -20.703 1.00 0.00 S ATOM 0 H CYS A 18 -13.682 -3.360 -18.426 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.552 -5.292 -20.307 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.038 -2.304 -20.358 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -14.163 -3.143 -21.891 1.00 0.00 H new ATOM 286 N LEU A 19 -11.381 -4.539 -20.381 1.00 0.00 N ATOM 287 CA LEU A 19 -10.128 -5.066 -20.910 1.00 0.00 C ATOM 288 C LEU A 19 -10.035 -6.581 -20.781 1.00 0.00 C ATOM 289 O LEU A 19 -9.648 -7.262 -21.729 1.00 0.00 O ATOM 290 CB LEU A 19 -8.881 -4.407 -20.267 1.00 0.00 C ATOM 291 CG LEU A 19 -8.754 -2.886 -20.510 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.547 -2.323 -19.742 1.00 0.00 C ATOM 293 CD2 LEU A 19 -8.633 -2.535 -22.002 1.00 0.00 C ATOM 0 H LEU A 19 -11.265 -3.927 -19.573 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.136 -4.810 -21.970 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.905 -4.588 -19.192 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.988 -4.898 -20.653 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.672 -2.428 -20.142 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.469 -1.251 -19.922 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.678 -2.503 -18.675 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.637 -2.815 -20.084 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.547 -1.454 -22.116 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.748 -3.016 -22.418 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.519 -2.886 -22.531 1.00 0.00 H new ATOM 305 N VAL A 20 -10.462 -7.142 -19.626 1.00 0.00 N ATOM 306 CA VAL A 20 -10.589 -8.580 -19.395 1.00 0.00 C ATOM 307 C VAL A 20 -11.565 -9.221 -20.376 1.00 0.00 C ATOM 308 O VAL A 20 -11.276 -10.247 -20.989 1.00 0.00 O ATOM 309 CB VAL A 20 -10.993 -8.878 -17.951 1.00 0.00 C ATOM 310 CG1 VAL A 20 -11.239 -10.386 -17.730 1.00 0.00 C ATOM 311 CG2 VAL A 20 -9.865 -8.405 -17.012 1.00 0.00 C ATOM 0 H VAL A 20 -10.732 -6.584 -18.816 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.608 -9.022 -19.567 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.922 -8.350 -17.737 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.524 -10.560 -16.692 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.039 -10.724 -18.388 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.327 -10.940 -17.953 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.141 -8.612 -15.978 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.944 -8.935 -17.254 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.711 -7.333 -17.139 1.00 0.00 H new ATOM 321 N THR A 21 -12.719 -8.576 -20.637 1.00 0.00 N ATOM 322 CA THR A 21 -13.689 -9.010 -21.649 1.00 0.00 C ATOM 323 C THR A 21 -13.283 -8.567 -23.059 1.00 0.00 C ATOM 324 O THR A 21 -14.095 -8.138 -23.877 1.00 0.00 O ATOM 325 CB THR A 21 -15.112 -8.534 -21.344 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.391 -8.711 -19.964 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.168 -9.379 -22.075 1.00 0.00 C ATOM 0 H THR A 21 -13.002 -7.730 -20.143 1.00 0.00 H new ATOM 0 HA THR A 21 -13.685 -10.099 -21.611 1.00 0.00 H new ATOM 0 HB THR A 21 -15.160 -7.492 -21.659 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.895 -8.046 -19.442 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.163 -9.008 -21.831 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.008 -9.310 -23.151 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.082 -10.419 -21.762 1.00 0.00 H new ATOM 335 N LYS A 22 -11.975 -8.667 -23.375 1.00 0.00 N ATOM 336 CA LYS A 22 -11.354 -8.463 -24.674 1.00 0.00 C ATOM 337 C LYS A 22 -11.601 -7.098 -25.318 1.00 0.00 C ATOM 338 O LYS A 22 -11.897 -6.983 -26.508 1.00 0.00 O ATOM 339 CB LYS A 22 -11.685 -9.636 -25.639 1.00 0.00 C ATOM 340 CG LYS A 22 -10.648 -9.837 -26.761 1.00 0.00 C ATOM 341 CD LYS A 22 -11.068 -10.877 -27.818 1.00 0.00 C ATOM 342 CE LYS A 22 -12.221 -10.396 -28.710 1.00 0.00 C ATOM 343 NZ LYS A 22 -12.502 -11.389 -29.773 1.00 0.00 N ATOM 0 H LYS A 22 -11.284 -8.912 -22.665 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.282 -8.460 -24.475 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.763 -10.557 -25.061 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.662 -9.458 -26.089 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.472 -8.882 -27.255 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.702 -10.146 -26.317 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.209 -11.118 -28.444 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.365 -11.798 -27.316 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.115 -10.238 -28.106 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.966 -9.436 -29.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.284 -11.049 -30.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.653 -11.520 -30.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.766 -12.297 -29.339 1.00 0.00 H new ATOM 357 N LYS A 23 -11.454 -6.022 -24.519 1.00 0.00 N ATOM 358 CA LYS A 23 -11.706 -4.642 -24.904 1.00 0.00 C ATOM 359 C LYS A 23 -13.161 -4.372 -25.303 1.00 0.00 C ATOM 360 O LYS A 23 -13.464 -3.882 -26.393 1.00 0.00 O ATOM 361 CB LYS A 23 -10.699 -4.123 -25.969 1.00 0.00 C ATOM 362 CG LYS A 23 -10.637 -2.587 -26.092 1.00 0.00 C ATOM 363 CD LYS A 23 -10.427 -2.092 -27.537 1.00 0.00 C ATOM 364 CE LYS A 23 -11.671 -2.296 -28.416 1.00 0.00 C ATOM 365 NZ LYS A 23 -11.465 -1.729 -29.768 1.00 0.00 N ATOM 0 H LYS A 23 -11.143 -6.107 -23.551 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.535 -4.059 -23.999 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.705 -4.496 -25.723 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.966 -4.542 -26.939 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.562 -2.162 -25.702 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.826 -2.213 -25.467 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.167 -1.034 -27.521 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.583 -2.621 -27.980 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.895 -3.360 -28.494 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.534 -1.823 -27.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.319 -1.880 -30.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.275 -0.709 -29.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.656 -2.199 -30.222 1.00 0.00 H new ATOM 379 N CYS A 24 -14.119 -4.689 -24.407 1.00 0.00 N ATOM 380 CA CYS A 24 -15.528 -4.421 -24.650 1.00 0.00 C ATOM 381 C CYS A 24 -15.892 -2.939 -24.572 1.00 0.00 C ATOM 382 O CYS A 24 -15.075 -2.076 -24.237 1.00 0.00 O ATOM 383 CB CYS A 24 -16.473 -5.255 -23.736 1.00 0.00 C ATOM 384 SG CYS A 24 -16.562 -4.721 -21.991 1.00 0.00 S ATOM 0 H CYS A 24 -13.928 -5.132 -23.509 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.686 -4.741 -25.680 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.477 -5.223 -24.158 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.149 -6.295 -23.762 1.00 0.00 H new