USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 199 hydrogens (2 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 LYS N :NH3+ -178:sc= 0 (180deg=-0.00519) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -148:sc= -0.034 (180deg=-0.472) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-0.82) USER MOD Single : A 16 SER OG : rot -53:sc= 0.312 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.075 4.433 -1.215 1.00 0.00 N ATOM 2 CA LYS A 1 15.312 3.715 0.074 1.00 0.00 C ATOM 3 C LYS A 1 15.022 2.219 -0.095 1.00 0.00 C ATOM 4 O LYS A 1 15.782 1.375 0.337 1.00 0.00 O ATOM 5 CB LYS A 1 14.329 4.343 1.065 1.00 0.00 C ATOM 6 CG LYS A 1 14.938 4.332 2.469 1.00 0.00 C ATOM 7 CD LYS A 1 13.829 4.154 3.508 1.00 0.00 C ATOM 8 CE LYS A 1 14.030 2.829 4.245 1.00 0.00 C ATOM 9 NZ LYS A 1 13.990 3.185 5.691 1.00 0.00 N ATOM 0 H1 LYS A 1 15.307 5.440 -1.099 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.677 4.022 -1.957 1.00 0.00 H new ATOM 0 H3 LYS A 1 14.076 4.337 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 1 16.344 3.804 0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.099 5.365 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 1 13.390 3.790 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.664 3.524 2.555 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.475 5.263 2.651 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.843 4.982 4.216 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.854 4.167 3.021 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.247 2.114 3.992 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.981 2.368 3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.121 2.327 6.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.750 3.862 5.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.071 3.615 5.917 1.00 0.00 H new ATOM 25 N TRP A 2 13.924 1.891 -0.718 1.00 0.00 N ATOM 26 CA TRP A 2 13.564 0.456 -0.922 1.00 0.00 C ATOM 27 C TRP A 2 12.373 0.366 -1.884 1.00 0.00 C ATOM 28 O TRP A 2 11.930 1.359 -2.427 1.00 0.00 O ATOM 29 CB TRP A 2 13.173 -0.052 0.471 1.00 0.00 C ATOM 30 CG TRP A 2 13.419 -1.528 0.576 1.00 0.00 C ATOM 31 CD1 TRP A 2 12.468 -2.484 0.455 1.00 0.00 C ATOM 32 CD2 TRP A 2 14.672 -2.231 0.835 1.00 0.00 C ATOM 33 NE1 TRP A 2 13.056 -3.725 0.613 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.411 -3.623 0.851 1.00 0.00 C ATOM 35 CE3 TRP A 2 15.995 -1.804 1.054 1.00 0.00 C ATOM 36 CZ2 TRP A 2 15.424 -4.556 1.073 1.00 0.00 C ATOM 37 CZ3 TRP A 2 17.018 -2.742 1.279 1.00 0.00 C ATOM 38 CH2 TRP A 2 16.732 -4.115 1.288 1.00 0.00 C ATOM 0 H TRP A 2 13.254 2.560 -1.098 1.00 0.00 H new ATOM 0 HA TRP A 2 14.376 -0.131 -1.351 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.749 0.474 1.232 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.121 0.163 0.662 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.420 -2.306 0.266 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.550 -4.609 0.560 1.00 0.00 H new ATOM 0 HE3 TRP A 2 16.226 -0.749 1.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 15.199 -5.612 1.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 18.030 -2.403 1.446 1.00 0.00 H new ATOM 0 HH2 TRP A 2 17.522 -4.831 1.461 1.00 0.00 H new ATOM 49 N LYS A 3 11.847 -0.808 -2.097 1.00 0.00 N ATOM 50 CA LYS A 3 10.681 -0.949 -3.017 1.00 0.00 C ATOM 51 C LYS A 3 9.373 -0.683 -2.265 1.00 0.00 C ATOM 52 O LYS A 3 8.377 -1.347 -2.472 1.00 0.00 O ATOM 53 CB LYS A 3 10.733 -2.394 -3.493 1.00 0.00 C ATOM 54 CG LYS A 3 10.435 -3.333 -2.321 1.00 0.00 C ATOM 55 CD LYS A 3 10.112 -4.729 -2.859 1.00 0.00 C ATOM 56 CE LYS A 3 10.716 -5.789 -1.936 1.00 0.00 C ATOM 57 NZ LYS A 3 12.180 -5.746 -2.204 1.00 0.00 N ATOM 0 H LYS A 3 12.173 -1.677 -1.674 1.00 0.00 H new ATOM 0 HA LYS A 3 10.721 -0.240 -3.844 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.007 -2.551 -4.291 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.716 -2.615 -3.908 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.293 -3.379 -1.650 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.596 -2.952 -1.739 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.032 -4.863 -2.925 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.510 -4.842 -3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.500 -5.571 -0.890 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.305 -6.776 -2.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.584 -6.696 -2.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.345 -5.425 -3.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.635 -5.087 -1.541 1.00 0.00 H new ATOM 71 N LEU A 4 9.379 0.282 -1.393 1.00 0.00 N ATOM 72 CA LEU A 4 8.150 0.607 -0.614 1.00 0.00 C ATOM 73 C LEU A 4 7.013 0.979 -1.566 1.00 0.00 C ATOM 74 O LEU A 4 5.849 0.740 -1.297 1.00 0.00 O ATOM 75 CB LEU A 4 8.572 1.787 0.280 1.00 0.00 C ATOM 76 CG LEU A 4 7.446 2.821 0.411 1.00 0.00 C ATOM 77 CD1 LEU A 4 6.326 2.257 1.285 1.00 0.00 C ATOM 78 CD2 LEU A 4 8.005 4.091 1.058 1.00 0.00 C ATOM 0 H LEU A 4 10.188 0.866 -1.183 1.00 0.00 H new ATOM 0 HA LEU A 4 7.776 -0.227 -0.020 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.845 1.417 1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.459 2.263 -0.138 1.00 0.00 H new ATOM 0 HG LEU A 4 7.048 3.053 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.529 2.995 1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.931 1.349 0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.719 2.024 2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.210 4.831 1.154 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.400 3.853 2.045 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.803 4.495 0.436 1.00 0.00 H new ATOM 90 N PHE A 5 7.347 1.555 -2.678 1.00 0.00 N ATOM 91 CA PHE A 5 6.298 1.941 -3.661 1.00 0.00 C ATOM 92 C PHE A 5 5.556 0.695 -4.120 1.00 0.00 C ATOM 93 O PHE A 5 4.390 0.734 -4.462 1.00 0.00 O ATOM 94 CB PHE A 5 7.054 2.586 -4.821 1.00 0.00 C ATOM 95 CG PHE A 5 6.828 4.078 -4.802 1.00 0.00 C ATOM 96 CD1 PHE A 5 6.686 4.751 -3.583 1.00 0.00 C ATOM 97 CD2 PHE A 5 6.764 4.788 -6.005 1.00 0.00 C ATOM 98 CE1 PHE A 5 6.479 6.136 -3.569 1.00 0.00 C ATOM 99 CE2 PHE A 5 6.557 6.172 -5.992 1.00 0.00 C ATOM 100 CZ PHE A 5 6.415 6.846 -4.774 1.00 0.00 C ATOM 0 H PHE A 5 8.303 1.778 -2.954 1.00 0.00 H new ATOM 0 HA PHE A 5 5.557 2.624 -3.244 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.119 2.368 -4.741 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.713 2.168 -5.768 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.736 4.203 -2.654 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.874 4.268 -6.945 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.369 6.656 -2.629 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.507 6.720 -6.922 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.256 7.914 -4.763 1.00 0.00 H new ATOM 110 N LYS A 6 6.226 -0.414 -4.106 1.00 0.00 N ATOM 111 CA LYS A 6 5.571 -1.684 -4.515 1.00 0.00 C ATOM 112 C LYS A 6 4.544 -2.080 -3.456 1.00 0.00 C ATOM 113 O LYS A 6 3.739 -2.969 -3.652 1.00 0.00 O ATOM 114 CB LYS A 6 6.700 -2.711 -4.586 1.00 0.00 C ATOM 115 CG LYS A 6 6.687 -3.387 -5.958 1.00 0.00 C ATOM 116 CD LYS A 6 7.164 -4.833 -5.820 1.00 0.00 C ATOM 117 CE LYS A 6 7.638 -5.342 -7.182 1.00 0.00 C ATOM 118 NZ LYS A 6 9.120 -5.203 -7.148 1.00 0.00 N ATOM 0 H LYS A 6 7.204 -0.500 -3.828 1.00 0.00 H new ATOM 0 HA LYS A 6 5.047 -1.604 -5.467 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.660 -2.224 -4.418 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.578 -3.456 -3.800 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.681 -3.363 -6.377 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.333 -2.844 -6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.975 -4.893 -5.094 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.355 -5.461 -5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.342 -6.379 -7.341 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.205 -4.759 -7.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.520 -5.533 -8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.372 -4.205 -7.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.505 -5.775 -6.369 1.00 0.00 H new ATOM 132 N LYS A 7 4.570 -1.413 -2.335 1.00 0.00 N ATOM 133 CA LYS A 7 3.604 -1.725 -1.248 1.00 0.00 C ATOM 134 C LYS A 7 2.399 -0.789 -1.337 1.00 0.00 C ATOM 135 O LYS A 7 1.420 -0.948 -0.633 1.00 0.00 O ATOM 136 CB LYS A 7 4.377 -1.483 0.048 1.00 0.00 C ATOM 137 CG LYS A 7 3.978 -2.530 1.087 1.00 0.00 C ATOM 138 CD LYS A 7 3.084 -1.882 2.142 1.00 0.00 C ATOM 139 CE LYS A 7 3.224 -2.647 3.463 1.00 0.00 C ATOM 140 NZ LYS A 7 3.536 -1.616 4.497 1.00 0.00 N ATOM 0 H LYS A 7 5.225 -0.660 -2.125 1.00 0.00 H new ATOM 0 HA LYS A 7 3.223 -2.744 -1.309 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.449 -1.534 -0.141 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.168 -0.482 0.426 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.452 -3.354 0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.868 -2.950 1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.364 -0.838 2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.046 -1.892 1.811 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.305 -3.179 3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.017 -3.392 3.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.644 -2.075 5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.421 -1.130 4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.761 -0.924 4.542 1.00 0.00 H new ATOM 154 N ILE A 8 2.461 0.186 -2.202 1.00 0.00 N ATOM 155 CA ILE A 8 1.312 1.129 -2.341 1.00 0.00 C ATOM 156 C ILE A 8 0.274 0.538 -3.298 1.00 0.00 C ATOM 157 O ILE A 8 -0.916 0.630 -3.074 1.00 0.00 O ATOM 158 CB ILE A 8 1.896 2.424 -2.915 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.276 2.688 -2.305 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.964 3.589 -2.577 1.00 0.00 C ATOM 161 CD1 ILE A 8 3.729 4.107 -2.653 1.00 0.00 C ATOM 0 H ILE A 8 3.254 0.371 -2.817 1.00 0.00 H new ATOM 0 HA ILE A 8 0.815 1.310 -1.388 1.00 0.00 H new ATOM 0 HB ILE A 8 1.993 2.327 -3.996 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.236 2.563 -1.223 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.996 1.963 -2.683 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.375 4.513 -2.983 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.019 3.407 -3.012 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.871 3.678 -1.495 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.711 4.292 -2.218 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.786 4.216 -3.736 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.014 4.826 -2.253 1.00 0.00 H new ATOM 173 N GLY A 9 0.719 -0.083 -4.357 1.00 0.00 N ATOM 174 CA GLY A 9 -0.240 -0.693 -5.320 1.00 0.00 C ATOM 175 C GLY A 9 -1.061 -1.757 -4.591 1.00 0.00 C ATOM 176 O GLY A 9 -2.101 -2.183 -5.052 1.00 0.00 O ATOM 0 H GLY A 9 1.704 -0.194 -4.596 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.897 0.072 -5.734 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.298 -1.139 -6.157 1.00 0.00 H new ATOM 180 N ILE A 10 -0.598 -2.184 -3.447 1.00 0.00 N ATOM 181 CA ILE A 10 -1.344 -3.214 -2.668 1.00 0.00 C ATOM 182 C ILE A 10 -1.738 -2.639 -1.311 1.00 0.00 C ATOM 183 O ILE A 10 -2.813 -2.881 -0.799 1.00 0.00 O ATOM 184 CB ILE A 10 -0.361 -4.364 -2.488 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.066 -5.539 -1.804 1.00 0.00 C ATOM 186 CG2 ILE A 10 0.797 -3.886 -1.617 1.00 0.00 C ATOM 187 CD1 ILE A 10 -1.388 -6.616 -2.842 1.00 0.00 C ATOM 0 H ILE A 10 0.269 -1.862 -3.017 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.258 -3.536 -3.168 1.00 0.00 H new ATOM 0 HB ILE A 10 0.013 -4.689 -3.459 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.430 -5.952 -1.021 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.982 -5.197 -1.323 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.509 -4.700 -1.480 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.295 -3.046 -2.102 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.416 -3.570 -0.646 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.890 -7.452 -2.355 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.040 -6.199 -3.609 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.464 -6.966 -3.302 1.00 0.00 H new ATOM 199 N GLY A 11 -0.866 -1.868 -0.737 1.00 0.00 N ATOM 200 CA GLY A 11 -1.163 -1.245 0.583 1.00 0.00 C ATOM 201 C GLY A 11 -2.318 -0.280 0.402 1.00 0.00 C ATOM 202 O GLY A 11 -3.228 -0.203 1.203 1.00 0.00 O ATOM 0 H GLY A 11 0.049 -1.638 -1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.418 -2.010 1.316 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.286 -0.721 0.962 1.00 0.00 H new ATOM 206 N LYS A 12 -2.287 0.437 -0.672 1.00 0.00 N ATOM 207 CA LYS A 12 -3.386 1.396 -0.966 1.00 0.00 C ATOM 208 C LYS A 12 -4.571 0.628 -1.548 1.00 0.00 C ATOM 209 O LYS A 12 -5.681 1.118 -1.609 1.00 0.00 O ATOM 210 CB LYS A 12 -2.811 2.373 -1.992 1.00 0.00 C ATOM 211 CG LYS A 12 -3.796 3.525 -2.204 1.00 0.00 C ATOM 212 CD LYS A 12 -3.220 4.519 -3.213 1.00 0.00 C ATOM 213 CE LYS A 12 -4.354 5.365 -3.800 1.00 0.00 C ATOM 214 NZ LYS A 12 -4.440 6.568 -2.922 1.00 0.00 N ATOM 0 H LYS A 12 -1.544 0.405 -1.370 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.738 1.924 -0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.852 2.759 -1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.626 1.860 -2.936 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.750 3.139 -2.564 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.992 4.027 -1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.486 5.162 -2.728 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.700 3.986 -4.009 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.143 5.645 -4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.294 4.814 -3.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.197 7.194 -3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.649 6.272 -1.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.534 7.078 -2.942 1.00 0.00 H new ATOM 228 N PHE A 13 -4.331 -0.585 -1.963 1.00 0.00 N ATOM 229 CA PHE A 13 -5.424 -1.423 -2.532 1.00 0.00 C ATOM 230 C PHE A 13 -6.481 -1.673 -1.464 1.00 0.00 C ATOM 231 O PHE A 13 -7.657 -1.789 -1.744 1.00 0.00 O ATOM 232 CB PHE A 13 -4.742 -2.733 -2.926 1.00 0.00 C ATOM 233 CG PHE A 13 -4.893 -2.978 -4.409 1.00 0.00 C ATOM 234 CD1 PHE A 13 -4.646 -1.945 -5.321 1.00 0.00 C ATOM 235 CD2 PHE A 13 -5.277 -4.243 -4.871 1.00 0.00 C ATOM 236 CE1 PHE A 13 -4.784 -2.177 -6.695 1.00 0.00 C ATOM 237 CE2 PHE A 13 -5.415 -4.476 -6.246 1.00 0.00 C ATOM 238 CZ PHE A 13 -5.169 -3.442 -7.158 1.00 0.00 C ATOM 0 H PHE A 13 -3.416 -1.035 -1.932 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.923 -0.952 -3.379 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.685 -2.694 -2.663 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.179 -3.561 -2.367 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.349 -0.970 -4.965 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.467 -5.040 -4.167 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.593 -1.380 -7.399 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.711 -5.452 -6.602 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.276 -3.620 -8.218 1.00 0.00 H new ATOM 248 N LEU A 14 -6.062 -1.744 -0.238 1.00 0.00 N ATOM 249 CA LEU A 14 -7.031 -1.972 0.867 1.00 0.00 C ATOM 250 C LEU A 14 -7.854 -0.712 1.057 1.00 0.00 C ATOM 251 O LEU A 14 -9.021 -0.758 1.392 1.00 0.00 O ATOM 252 CB LEU A 14 -6.176 -2.293 2.098 1.00 0.00 C ATOM 253 CG LEU A 14 -5.814 -3.797 2.143 1.00 0.00 C ATOM 254 CD1 LEU A 14 -6.107 -4.489 0.801 1.00 0.00 C ATOM 255 CD2 LEU A 14 -4.324 -3.938 2.459 1.00 0.00 C ATOM 0 H LEU A 14 -5.088 -1.654 0.050 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.731 -2.785 0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.264 -1.696 2.078 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.717 -2.018 3.003 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.422 -4.273 2.912 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.841 -5.544 0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.168 -4.397 0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.520 -4.017 0.013 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.058 -4.994 2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.739 -3.441 1.685 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.112 -3.479 3.425 1.00 0.00 H new ATOM 267 N HIS A 15 -7.268 0.412 0.782 1.00 0.00 N ATOM 268 CA HIS A 15 -8.035 1.678 0.877 1.00 0.00 C ATOM 269 C HIS A 15 -9.046 1.678 -0.261 1.00 0.00 C ATOM 270 O HIS A 15 -10.057 2.350 -0.227 1.00 0.00 O ATOM 271 CB HIS A 15 -7.015 2.805 0.708 1.00 0.00 C ATOM 272 CG HIS A 15 -5.992 2.729 1.806 1.00 0.00 C ATOM 273 ND1 HIS A 15 -6.269 2.162 3.041 1.00 0.00 N ATOM 274 CD2 HIS A 15 -4.686 3.146 1.869 1.00 0.00 C ATOM 275 CE1 HIS A 15 -5.153 2.252 3.787 1.00 0.00 C ATOM 276 NE2 HIS A 15 -4.158 2.844 3.121 1.00 0.00 N ATOM 0 H HIS A 15 -6.294 0.510 0.496 1.00 0.00 H new ATOM 0 HA HIS A 15 -8.567 1.797 1.821 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.527 2.725 -0.263 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.519 3.771 0.733 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.150 3.634 1.069 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.072 1.890 4.801 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.214 3.034 3.458 1.00 0.00 H new ATOM 284 N SER A 16 -8.776 0.882 -1.260 1.00 0.00 N ATOM 285 CA SER A 16 -9.709 0.764 -2.407 1.00 0.00 C ATOM 286 C SER A 16 -10.792 -0.234 -2.034 1.00 0.00 C ATOM 287 O SER A 16 -11.957 -0.055 -2.327 1.00 0.00 O ATOM 288 CB SER A 16 -8.861 0.240 -3.565 1.00 0.00 C ATOM 289 OG SER A 16 -9.133 1.008 -4.729 1.00 0.00 O ATOM 0 H SER A 16 -7.938 0.304 -1.327 1.00 0.00 H new ATOM 0 HA SER A 16 -10.191 1.705 -2.674 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.802 0.302 -3.313 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.084 -0.811 -3.748 1.00 0.00 H new ATOM 0 HG SER A 16 -10.099 1.024 -4.892 1.00 0.00 H new ATOM 295 N ALA A 17 -10.408 -1.276 -1.358 1.00 0.00 N ATOM 296 CA ALA A 17 -11.407 -2.286 -0.920 1.00 0.00 C ATOM 297 C ALA A 17 -12.247 -1.689 0.202 1.00 0.00 C ATOM 298 O ALA A 17 -13.363 -2.099 0.451 1.00 0.00 O ATOM 299 CB ALA A 17 -10.593 -3.481 -0.421 1.00 0.00 C ATOM 0 H ALA A 17 -9.444 -1.473 -1.089 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.085 -2.587 -1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.269 -4.266 -0.082 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.972 -3.862 -1.232 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.957 -3.168 0.407 1.00 0.00 H new ATOM 305 N LYS A 18 -11.721 -0.697 0.858 1.00 0.00 N ATOM 306 CA LYS A 18 -12.488 -0.034 1.947 1.00 0.00 C ATOM 307 C LYS A 18 -13.458 0.963 1.322 1.00 0.00 C ATOM 308 O LYS A 18 -14.430 1.376 1.923 1.00 0.00 O ATOM 309 CB LYS A 18 -11.443 0.685 2.804 1.00 0.00 C ATOM 310 CG LYS A 18 -10.690 -0.337 3.658 1.00 0.00 C ATOM 311 CD LYS A 18 -9.453 0.323 4.271 1.00 0.00 C ATOM 312 CE LYS A 18 -9.565 0.292 5.797 1.00 0.00 C ATOM 313 NZ LYS A 18 -8.715 1.420 6.269 1.00 0.00 N ATOM 0 H LYS A 18 -10.791 -0.315 0.688 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.068 -0.734 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.744 1.226 2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.927 1.423 3.444 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.340 -0.718 4.446 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.395 -1.190 3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.552 -0.200 3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.366 1.352 3.922 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.599 0.415 6.119 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.217 -0.660 6.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.741 1.463 7.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.735 1.272 5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.074 2.313 5.876 1.00 0.00 H new ATOM 327 N LYS A 19 -13.196 1.334 0.102 1.00 0.00 N ATOM 328 CA LYS A 19 -14.087 2.291 -0.607 1.00 0.00 C ATOM 329 C LYS A 19 -15.235 1.532 -1.267 1.00 0.00 C ATOM 330 O LYS A 19 -16.217 2.108 -1.693 1.00 0.00 O ATOM 331 CB LYS A 19 -13.194 2.948 -1.659 1.00 0.00 C ATOM 332 CG LYS A 19 -14.035 3.857 -2.555 1.00 0.00 C ATOM 333 CD LYS A 19 -13.157 4.985 -3.103 1.00 0.00 C ATOM 334 CE LYS A 19 -11.857 4.397 -3.657 1.00 0.00 C ATOM 335 NZ LYS A 19 -11.600 5.147 -4.918 1.00 0.00 N ATOM 0 H LYS A 19 -12.394 1.012 -0.440 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.534 3.028 0.061 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.408 3.527 -1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.701 2.184 -2.260 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.462 3.282 -3.377 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.869 4.273 -1.990 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.688 5.525 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.936 5.704 -2.314 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.036 4.520 -2.951 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.957 3.328 -3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.723 4.799 -5.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.395 5.006 -5.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.502 6.160 -4.705 1.00 0.00 H new ATOM 349 N PHE A 20 -15.113 0.240 -1.352 1.00 0.00 N ATOM 350 CA PHE A 20 -16.190 -0.572 -1.982 1.00 0.00 C ATOM 351 C PHE A 20 -16.957 -1.350 -0.907 1.00 0.00 C ATOM 352 O PHE A 20 -17.404 -0.783 0.070 1.00 0.00 O ATOM 353 CB PHE A 20 -15.464 -1.529 -2.929 1.00 0.00 C ATOM 354 CG PHE A 20 -14.397 -0.779 -3.694 1.00 0.00 C ATOM 355 CD1 PHE A 20 -14.574 0.576 -3.995 1.00 0.00 C ATOM 356 CD2 PHE A 20 -13.234 -1.441 -4.103 1.00 0.00 C ATOM 357 CE1 PHE A 20 -13.587 1.269 -4.707 1.00 0.00 C ATOM 358 CE2 PHE A 20 -12.247 -0.748 -4.814 1.00 0.00 C ATOM 359 CZ PHE A 20 -12.424 0.608 -5.116 1.00 0.00 C ATOM 0 H PHE A 20 -14.312 -0.292 -1.012 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.919 0.042 -2.510 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.014 -2.344 -2.363 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.175 -1.978 -3.623 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.471 1.087 -3.678 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.098 -2.487 -3.870 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.724 2.315 -4.940 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.349 -1.259 -5.130 1.00 0.00 H new ATOM 0 HZ PHE A 20 -11.663 1.143 -5.664 1.00 0.00 H new HETATM 369 N NH2 A 21 -17.134 -2.636 -1.047 1.00 0.00 N TER 372 NH2 A 21