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 -91:sc= 0.946 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -166:sc= 2.24 (180deg=0.0865) USER MOD Single : A 15 LYS NZ :NH3+ 144:sc= 1.9 (180deg=1.21) USER MOD Single : A 21 THR OG1 : rot 76:sc= 1.13 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 3.480 2.750 -2.137 1.00 0.00 N ATOM 22 CA LEU A 2 3.134 2.596 -3.538 1.00 0.00 C ATOM 23 C LEU A 2 1.832 3.305 -3.930 1.00 0.00 C ATOM 24 O LEU A 2 0.886 2.628 -4.343 1.00 0.00 O ATOM 25 CB LEU A 2 3.025 1.092 -3.903 1.00 0.00 C ATOM 26 CG LEU A 2 4.319 0.277 -3.681 1.00 0.00 C ATOM 27 CD1 LEU A 2 4.062 -1.212 -3.957 1.00 0.00 C ATOM 28 CD2 LEU A 2 5.485 0.777 -4.549 1.00 0.00 C ATOM 0 HA LEU A 2 3.939 3.070 -4.099 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.225 0.646 -3.312 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.733 1.007 -4.950 1.00 0.00 H new ATOM 0 HG LEU A 2 4.608 0.414 -2.639 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.981 -1.776 -3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.289 -1.579 -3.282 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.733 -1.339 -4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.370 0.171 -4.354 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.215 0.697 -5.602 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.699 1.818 -4.307 1.00 0.00 H new ATOM 40 N PRO A 3 1.684 4.641 -3.912 1.00 0.00 N ATOM 41 CA PRO A 3 0.450 5.314 -4.330 1.00 0.00 C ATOM 42 C PRO A 3 0.239 5.226 -5.833 1.00 0.00 C ATOM 43 O PRO A 3 -0.825 5.594 -6.332 1.00 0.00 O ATOM 44 CB PRO A 3 0.665 6.766 -3.874 1.00 0.00 C ATOM 45 CG PRO A 3 2.181 6.961 -3.951 1.00 0.00 C ATOM 46 CD PRO A 3 2.711 5.602 -3.495 1.00 0.00 C ATOM 0 HA PRO A 3 -0.443 4.861 -3.899 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.139 7.469 -4.520 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.294 6.925 -2.862 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.508 7.206 -4.961 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.520 7.768 -3.301 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.673 5.378 -3.956 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.861 5.578 -2.416 1.00 0.00 H new ATOM 54 N ILE A 4 1.233 4.705 -6.579 1.00 0.00 N ATOM 55 CA ILE A 4 1.167 4.391 -7.991 1.00 0.00 C ATOM 56 C ILE A 4 0.051 3.400 -8.280 1.00 0.00 C ATOM 57 O ILE A 4 -0.708 3.576 -9.229 1.00 0.00 O ATOM 58 CB ILE A 4 2.496 3.841 -8.518 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.695 4.754 -8.156 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.416 3.685 -10.055 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.451 4.334 -6.888 1.00 0.00 C ATOM 0 H ILE A 4 2.145 4.486 -6.177 1.00 0.00 H new ATOM 0 HA ILE A 4 0.956 5.326 -8.510 1.00 0.00 H new ATOM 0 HB ILE A 4 2.662 2.874 -8.043 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.393 4.766 -8.993 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.333 5.774 -8.028 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.361 3.294 -10.431 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.611 2.995 -10.309 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.219 4.656 -10.509 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.274 5.026 -6.709 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.771 4.350 -6.037 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.846 3.326 -7.017 1.00 0.00 H new ATOM 73 N LEU A 5 -0.126 2.367 -7.427 1.00 0.00 N ATOM 74 CA LEU A 5 -1.171 1.368 -7.579 1.00 0.00 C ATOM 75 C LEU A 5 -2.575 1.952 -7.502 1.00 0.00 C ATOM 76 O LEU A 5 -3.414 1.698 -8.363 1.00 0.00 O ATOM 77 CB LEU A 5 -1.019 0.267 -6.501 1.00 0.00 C ATOM 78 CG LEU A 5 0.325 -0.493 -6.541 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.415 -1.462 -5.354 1.00 0.00 C ATOM 80 CD2 LEU A 5 0.532 -1.256 -7.859 1.00 0.00 C ATOM 0 H LEU A 5 0.466 2.215 -6.610 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.048 0.946 -8.577 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.135 0.722 -5.517 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.831 -0.451 -6.617 1.00 0.00 H new ATOM 0 HG LEU A 5 1.118 0.252 -6.473 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.366 -1.994 -5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.347 -0.902 -4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.404 -2.179 -5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.492 -1.772 -7.834 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.269 -1.985 -7.987 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.520 -0.553 -8.692 1.00 0.00 H new ATOM 92 N ALA A 6 -2.839 2.825 -6.507 1.00 0.00 N ATOM 93 CA ALA A 6 -4.085 3.558 -6.381 1.00 0.00 C ATOM 94 C ALA A 6 -4.321 4.518 -7.543 1.00 0.00 C ATOM 95 O ALA A 6 -5.408 4.601 -8.116 1.00 0.00 O ATOM 96 CB ALA A 6 -4.078 4.334 -5.049 1.00 0.00 C ATOM 0 H ALA A 6 -2.172 3.033 -5.764 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.901 2.835 -6.399 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.011 4.888 -4.946 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.979 3.633 -4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.239 5.030 -5.038 1.00 0.00 H new ATOM 102 N SER A 7 -3.261 5.241 -7.960 1.00 0.00 N ATOM 103 CA SER A 7 -3.293 6.146 -9.098 1.00 0.00 C ATOM 104 C SER A 7 -3.614 5.445 -10.410 1.00 0.00 C ATOM 105 O SER A 7 -4.444 5.924 -11.190 1.00 0.00 O ATOM 106 CB SER A 7 -1.946 6.913 -9.230 1.00 0.00 C ATOM 107 OG SER A 7 -2.002 7.999 -10.167 1.00 0.00 O ATOM 0 H SER A 7 -2.351 5.203 -7.500 1.00 0.00 H new ATOM 0 HA SER A 7 -4.101 6.850 -8.902 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.659 7.300 -8.252 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.167 6.216 -9.538 1.00 0.00 H new ATOM 0 HG SER A 7 -1.739 7.679 -11.055 1.00 0.00 H new ATOM 113 N LEU A 8 -2.997 4.276 -10.677 1.00 0.00 N ATOM 114 CA LEU A 8 -3.337 3.424 -11.800 1.00 0.00 C ATOM 115 C LEU A 8 -4.738 2.853 -11.704 1.00 0.00 C ATOM 116 O LEU A 8 -5.501 2.960 -12.657 1.00 0.00 O ATOM 117 CB LEU A 8 -2.334 2.254 -11.948 1.00 0.00 C ATOM 118 CG LEU A 8 -0.924 2.671 -12.416 1.00 0.00 C ATOM 119 CD1 LEU A 8 0.038 1.479 -12.306 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.921 3.215 -13.854 1.00 0.00 C ATOM 0 H LEU A 8 -2.240 3.906 -10.102 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.288 4.068 -12.678 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.248 1.743 -10.989 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.739 1.533 -12.658 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.591 3.478 -11.763 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.031 1.781 -12.638 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.088 1.146 -11.269 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.321 0.663 -12.932 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.094 3.494 -14.135 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.288 2.447 -14.534 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.568 4.090 -13.913 1.00 0.00 H new ATOM 132 N ALA A 9 -5.149 2.300 -10.543 1.00 0.00 N ATOM 133 CA ALA A 9 -6.449 1.676 -10.359 1.00 0.00 C ATOM 134 C ALA A 9 -7.617 2.619 -10.610 1.00 0.00 C ATOM 135 O ALA A 9 -8.546 2.299 -11.349 1.00 0.00 O ATOM 136 CB ALA A 9 -6.545 1.101 -8.933 1.00 0.00 C ATOM 0 H ALA A 9 -4.569 2.281 -9.704 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.525 0.883 -11.103 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.520 0.633 -8.794 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.761 0.358 -8.787 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.422 1.905 -8.207 1.00 0.00 H new ATOM 142 N ALA A 10 -7.542 3.858 -10.088 1.00 0.00 N ATOM 143 CA ALA A 10 -8.524 4.899 -10.325 1.00 0.00 C ATOM 144 C ALA A 10 -8.688 5.268 -11.799 1.00 0.00 C ATOM 145 O ALA A 10 -9.778 5.562 -12.279 1.00 0.00 O ATOM 146 CB ALA A 10 -8.124 6.147 -9.514 1.00 0.00 C ATOM 0 H ALA A 10 -6.778 4.155 -9.481 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.491 4.510 -10.005 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.853 6.939 -9.682 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.096 5.898 -8.453 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.139 6.488 -9.832 1.00 0.00 H new ATOM 152 N LYS A 11 -7.587 5.244 -12.573 1.00 0.00 N ATOM 153 CA LYS A 11 -7.594 5.645 -13.966 1.00 0.00 C ATOM 154 C LYS A 11 -7.622 4.459 -14.925 1.00 0.00 C ATOM 155 O LYS A 11 -7.505 4.637 -16.141 1.00 0.00 O ATOM 156 CB LYS A 11 -6.384 6.578 -14.239 1.00 0.00 C ATOM 157 CG LYS A 11 -6.567 7.939 -13.536 1.00 0.00 C ATOM 158 CD LYS A 11 -5.454 8.970 -13.811 1.00 0.00 C ATOM 159 CE LYS A 11 -4.100 8.698 -13.139 1.00 0.00 C ATOM 160 NZ LYS A 11 -4.270 8.583 -11.678 1.00 0.00 N ATOM 0 H LYS A 11 -6.672 4.943 -12.236 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.518 6.191 -14.155 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.468 6.103 -13.888 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.273 6.731 -15.312 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.521 8.365 -13.846 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.627 7.770 -12.461 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.297 9.026 -14.888 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.806 9.950 -13.488 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.667 7.780 -13.535 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.403 9.504 -13.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.340 8.637 -11.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.873 9.359 -11.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.717 7.672 -11.451 1.00 0.00 H new ATOM 174 N PHE A 12 -7.805 3.219 -14.427 1.00 0.00 N ATOM 175 CA PHE A 12 -7.851 2.024 -15.258 1.00 0.00 C ATOM 176 C PHE A 12 -8.929 1.029 -14.855 1.00 0.00 C ATOM 177 O PHE A 12 -9.262 0.180 -15.670 1.00 0.00 O ATOM 178 CB PHE A 12 -6.493 1.261 -15.301 1.00 0.00 C ATOM 179 CG PHE A 12 -5.563 1.846 -16.332 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.757 2.960 -16.044 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.461 1.250 -17.601 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.882 3.480 -17.006 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.581 1.759 -18.565 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.794 2.879 -18.268 1.00 0.00 C ATOM 0 H PHE A 12 -7.924 3.030 -13.432 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.089 2.419 -16.246 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.021 1.301 -14.319 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.672 0.210 -15.526 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.813 3.421 -15.069 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.069 0.389 -17.836 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.276 4.343 -16.775 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.510 1.289 -19.535 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.120 3.279 -19.011 1.00 0.00 H new ATOM 194 N GLY A 13 -9.537 1.093 -13.651 1.00 0.00 N ATOM 195 CA GLY A 13 -10.563 0.142 -13.192 1.00 0.00 C ATOM 196 C GLY A 13 -11.700 -0.223 -14.138 1.00 0.00 C ATOM 197 O GLY A 13 -11.837 -1.404 -14.458 1.00 0.00 O ATOM 0 H GLY A 13 -9.324 1.817 -12.965 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.056 -0.782 -12.913 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.007 0.548 -12.283 1.00 0.00 H new ATOM 201 N PRO A 14 -12.520 0.689 -14.663 1.00 0.00 N ATOM 202 CA PRO A 14 -13.598 0.323 -15.584 1.00 0.00 C ATOM 203 C PRO A 14 -13.049 -0.064 -16.945 1.00 0.00 C ATOM 204 O PRO A 14 -13.646 -0.878 -17.645 1.00 0.00 O ATOM 205 CB PRO A 14 -14.488 1.579 -15.639 1.00 0.00 C ATOM 206 CG PRO A 14 -13.573 2.729 -15.199 1.00 0.00 C ATOM 207 CD PRO A 14 -12.654 2.064 -14.175 1.00 0.00 C ATOM 0 HA PRO A 14 -14.160 -0.552 -15.256 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.876 1.745 -16.644 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.349 1.483 -14.977 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -13.012 3.142 -16.037 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.139 3.550 -14.760 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.687 2.565 -14.121 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -13.084 2.093 -13.174 1.00 0.00 H new ATOM 215 N LYS A 15 -11.894 0.499 -17.340 1.00 0.00 N ATOM 216 CA LYS A 15 -11.188 0.142 -18.555 1.00 0.00 C ATOM 217 C LYS A 15 -10.693 -1.297 -18.529 1.00 0.00 C ATOM 218 O LYS A 15 -10.747 -1.988 -19.538 1.00 0.00 O ATOM 219 CB LYS A 15 -9.991 1.091 -18.805 1.00 0.00 C ATOM 220 CG LYS A 15 -10.397 2.537 -19.140 1.00 0.00 C ATOM 221 CD LYS A 15 -9.319 3.575 -18.769 1.00 0.00 C ATOM 222 CE LYS A 15 -7.920 3.283 -19.328 1.00 0.00 C ATOM 223 NZ LYS A 15 -6.933 4.216 -18.742 1.00 0.00 N ATOM 0 H LYS A 15 -11.426 1.229 -16.803 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.906 0.243 -19.369 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.356 1.099 -17.919 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.391 0.694 -19.624 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.609 2.609 -20.207 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.321 2.779 -18.614 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.640 4.554 -19.126 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.254 3.637 -17.683 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.638 2.254 -19.103 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.926 3.382 -20.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.030 3.720 -18.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.787 5.018 -19.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.286 4.567 -17.829 1.00 0.00 H new ATOM 237 N LEU A 16 -10.217 -1.794 -17.371 1.00 0.00 N ATOM 238 CA LEU A 16 -9.799 -3.169 -17.166 1.00 0.00 C ATOM 239 C LEU A 16 -10.927 -4.167 -17.376 1.00 0.00 C ATOM 240 O LEU A 16 -10.759 -5.174 -18.060 1.00 0.00 O ATOM 241 CB LEU A 16 -9.192 -3.328 -15.750 1.00 0.00 C ATOM 242 CG LEU A 16 -8.593 -4.715 -15.433 1.00 0.00 C ATOM 243 CD1 LEU A 16 -7.455 -5.101 -16.393 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.091 -4.753 -13.982 1.00 0.00 C ATOM 0 H LEU A 16 -10.115 -1.220 -16.534 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.043 -3.392 -17.919 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.412 -2.577 -15.622 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.967 -3.110 -15.015 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.390 -5.446 -15.568 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.070 -6.085 -16.124 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.834 -5.126 -17.415 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.653 -4.366 -16.321 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.670 -5.736 -13.768 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.324 -3.992 -13.842 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.922 -4.559 -13.304 1.00 0.00 H new ATOM 256 N PHE A 17 -12.139 -3.864 -16.862 1.00 0.00 N ATOM 257 CA PHE A 17 -13.343 -4.640 -17.124 1.00 0.00 C ATOM 258 C PHE A 17 -13.670 -4.687 -18.621 1.00 0.00 C ATOM 259 O PHE A 17 -13.953 -5.741 -19.194 1.00 0.00 O ATOM 260 CB PHE A 17 -14.522 -4.033 -16.312 1.00 0.00 C ATOM 261 CG PHE A 17 -15.786 -4.836 -16.469 1.00 0.00 C ATOM 262 CD1 PHE A 17 -15.921 -6.083 -15.837 1.00 0.00 C ATOM 263 CD2 PHE A 17 -16.828 -4.367 -17.287 1.00 0.00 C ATOM 264 CE1 PHE A 17 -17.077 -6.852 -16.022 1.00 0.00 C ATOM 265 CE2 PHE A 17 -17.985 -5.134 -17.475 1.00 0.00 C ATOM 266 CZ PHE A 17 -18.109 -6.377 -16.842 1.00 0.00 C ATOM 0 H PHE A 17 -12.297 -3.064 -16.249 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.176 -5.670 -16.808 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -14.250 -3.987 -15.257 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.700 -3.009 -16.641 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -15.128 -6.452 -15.204 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.736 -3.408 -17.775 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -17.173 -7.810 -15.533 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.780 -4.767 -18.107 1.00 0.00 H new ATOM 0 HZ PHE A 17 -19.000 -6.970 -16.986 1.00 0.00 H new ATOM 276 N CYS A 18 -13.568 -3.536 -19.313 1.00 0.00 N ATOM 277 CA CYS A 18 -13.683 -3.474 -20.759 1.00 0.00 C ATOM 278 C CYS A 18 -12.612 -4.252 -21.511 1.00 0.00 C ATOM 279 O CYS A 18 -12.922 -4.929 -22.483 1.00 0.00 O ATOM 280 CB CYS A 18 -13.721 -2.020 -21.282 1.00 0.00 C ATOM 281 SG CYS A 18 -15.205 -1.140 -20.709 1.00 0.00 S ATOM 0 H CYS A 18 -13.404 -2.630 -18.873 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.636 -3.961 -20.965 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.830 -1.489 -20.946 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.698 -2.024 -22.372 1.00 0.00 H new ATOM 286 N LEU A 19 -11.333 -4.216 -21.090 1.00 0.00 N ATOM 287 CA LEU A 19 -10.261 -5.004 -21.687 1.00 0.00 C ATOM 288 C LEU A 19 -10.475 -6.509 -21.579 1.00 0.00 C ATOM 289 O LEU A 19 -10.335 -7.230 -22.565 1.00 0.00 O ATOM 290 CB LEU A 19 -8.884 -4.647 -21.069 1.00 0.00 C ATOM 291 CG LEU A 19 -8.349 -3.251 -21.458 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.154 -2.872 -20.570 1.00 0.00 C ATOM 293 CD2 LEU A 19 -7.947 -3.180 -22.939 1.00 0.00 C ATOM 0 H LEU A 19 -11.022 -3.629 -20.316 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.276 -4.743 -22.745 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.962 -4.702 -19.983 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.157 -5.399 -21.375 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.158 -2.538 -21.301 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.787 -1.886 -20.855 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.467 -2.855 -19.526 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.358 -3.606 -20.698 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.577 -2.181 -23.168 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.164 -3.912 -23.139 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.814 -3.397 -23.562 1.00 0.00 H new ATOM 305 N VAL A 20 -10.897 -7.010 -20.397 1.00 0.00 N ATOM 306 CA VAL A 20 -11.280 -8.406 -20.181 1.00 0.00 C ATOM 307 C VAL A 20 -12.455 -8.802 -21.068 1.00 0.00 C ATOM 308 O VAL A 20 -12.491 -9.872 -21.672 1.00 0.00 O ATOM 309 CB VAL A 20 -11.596 -8.660 -18.707 1.00 0.00 C ATOM 310 CG1 VAL A 20 -12.155 -10.080 -18.476 1.00 0.00 C ATOM 311 CG2 VAL A 20 -10.301 -8.486 -17.887 1.00 0.00 C ATOM 0 H VAL A 20 -10.979 -6.438 -19.557 1.00 0.00 H new ATOM 0 HA VAL A 20 -10.432 -9.032 -20.459 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.357 -7.946 -18.392 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -12.366 -10.220 -17.416 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -13.073 -10.207 -19.049 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.420 -10.817 -18.800 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.511 -8.664 -16.832 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.553 -9.199 -18.233 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.923 -7.472 -18.015 1.00 0.00 H new ATOM 321 N THR A 21 -13.427 -7.887 -21.232 1.00 0.00 N ATOM 322 CA THR A 21 -14.623 -8.097 -22.046 1.00 0.00 C ATOM 323 C THR A 21 -14.391 -7.635 -23.487 1.00 0.00 C ATOM 324 O THR A 21 -15.315 -7.307 -24.228 1.00 0.00 O ATOM 325 CB THR A 21 -15.853 -7.398 -21.461 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.894 -7.542 -20.047 1.00 0.00 O ATOM 327 CG2 THR A 21 -17.159 -8.038 -21.959 1.00 0.00 C ATOM 0 H THR A 21 -13.397 -6.967 -20.792 1.00 0.00 H new ATOM 0 HA THR A 21 -14.821 -9.169 -22.043 1.00 0.00 H new ATOM 0 HB THR A 21 -15.773 -6.356 -21.770 1.00 0.00 H new ATOM 0 HG1 THR A 21 -15.236 -6.942 -19.638 1.00 0.00 H new ATOM 0 HG21 THR A 21 -18.010 -7.515 -21.522 1.00 0.00 H new ATOM 0 HG22 THR A 21 -17.208 -7.967 -23.046 1.00 0.00 H new ATOM 0 HG23 THR A 21 -17.186 -9.087 -21.663 1.00 0.00 H new ATOM 335 N LYS A 22 -13.117 -7.577 -23.935 1.00 0.00 N ATOM 336 CA LYS A 22 -12.695 -7.380 -25.317 1.00 0.00 C ATOM 337 C LYS A 22 -13.181 -6.085 -25.984 1.00 0.00 C ATOM 338 O LYS A 22 -13.551 -6.072 -27.157 1.00 0.00 O ATOM 339 CB LYS A 22 -13.042 -8.640 -26.162 1.00 0.00 C ATOM 340 CG LYS A 22 -12.154 -8.854 -27.402 1.00 0.00 C ATOM 341 CD LYS A 22 -12.727 -9.888 -28.392 1.00 0.00 C ATOM 342 CE LYS A 22 -12.850 -11.306 -27.823 1.00 0.00 C ATOM 343 NZ LYS A 22 -13.396 -12.220 -28.854 1.00 0.00 N ATOM 0 H LYS A 22 -12.324 -7.673 -23.301 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.614 -7.248 -25.278 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.967 -9.520 -25.523 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -14.081 -8.568 -26.485 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -12.025 -7.902 -27.916 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.165 -9.179 -27.080 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.712 -9.554 -28.719 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.091 -9.918 -29.277 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.874 -11.660 -27.492 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.501 -11.301 -26.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.476 -13.179 -28.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -14.336 -11.888 -29.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.759 -12.236 -29.676 1.00 0.00 H new ATOM 357 N LYS A 23 -13.152 -4.978 -25.210 1.00 0.00 N ATOM 358 CA LYS A 23 -13.534 -3.595 -25.490 1.00 0.00 C ATOM 359 C LYS A 23 -14.893 -3.253 -24.890 1.00 0.00 C ATOM 360 O LYS A 23 -15.288 -2.091 -24.913 1.00 0.00 O ATOM 361 CB LYS A 23 -13.565 -3.133 -26.982 1.00 0.00 C ATOM 362 CG LYS A 23 -12.228 -3.160 -27.743 1.00 0.00 C ATOM 363 CD LYS A 23 -12.444 -2.733 -29.209 1.00 0.00 C ATOM 364 CE LYS A 23 -11.182 -2.786 -30.078 1.00 0.00 C ATOM 365 NZ LYS A 23 -11.504 -2.382 -31.469 1.00 0.00 N ATOM 0 H LYS A 23 -12.814 -5.055 -24.251 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.711 -3.056 -25.022 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.274 -3.763 -27.518 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.954 -2.115 -27.015 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.514 -2.491 -27.263 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.800 -4.162 -27.707 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.203 -3.376 -29.654 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.838 -1.717 -29.224 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.419 -2.125 -29.666 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.768 -3.794 -30.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.642 -2.421 -32.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.217 -3.029 -31.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.879 -1.412 -31.471 1.00 0.00 H new ATOM 379 N CYS A 24 -15.627 -4.235 -24.317 1.00 0.00 N ATOM 380 CA CYS A 24 -17.007 -4.110 -23.837 1.00 0.00 C ATOM 381 C CYS A 24 -17.955 -3.319 -24.727 1.00 0.00 C ATOM 382 O CYS A 24 -18.752 -3.904 -25.462 1.00 0.00 O ATOM 383 CB CYS A 24 -17.154 -3.663 -22.351 1.00 0.00 C ATOM 384 SG CYS A 24 -16.569 -1.981 -21.957 1.00 0.00 S ATOM 0 H CYS A 24 -15.250 -5.172 -24.174 1.00 0.00 H new ATOM 0 HA CYS A 24 -17.330 -5.149 -23.896 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -18.206 -3.734 -22.074 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.611 -4.371 -21.725 1.00 0.00 H new