USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 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+ 151:sc= 0 (180deg=-0.494) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.37) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.45 K(o=-0.45,f=-0.99!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -162:sc= -0.331 (180deg=-0.931) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.670 1.366 3.044 1.00 0.00 N ATOM 2 CA LYS A 1 -11.011 -0.073 3.275 1.00 0.00 C ATOM 3 C LYS A 1 -11.792 -0.627 2.080 1.00 0.00 C ATOM 4 O LYS A 1 -12.911 -1.080 2.215 1.00 0.00 O ATOM 5 CB LYS A 1 -11.885 -0.087 4.531 1.00 0.00 C ATOM 6 CG LYS A 1 -12.188 -1.533 4.930 1.00 0.00 C ATOM 7 CD LYS A 1 -13.618 -1.624 5.464 1.00 0.00 C ATOM 8 CE LYS A 1 -14.147 -3.046 5.266 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.247 -3.610 6.641 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.605 1.858 3.958 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.757 1.431 2.549 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.411 1.810 2.464 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.120 -0.690 3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.376 0.427 5.346 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.814 0.452 4.346 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.067 -2.192 4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.482 -1.868 5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.640 -1.360 6.521 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.258 -0.911 4.944 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.117 -3.041 4.769 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.473 -3.636 4.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.603 -4.586 6.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.307 -3.607 7.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.900 -3.031 7.207 1.00 0.00 H new ATOM 25 N TRP A 2 -11.216 -0.592 0.909 1.00 0.00 N ATOM 26 CA TRP A 2 -11.940 -1.111 -0.287 1.00 0.00 C ATOM 27 C TRP A 2 -11.015 -1.131 -1.508 1.00 0.00 C ATOM 28 O TRP A 2 -9.856 -0.772 -1.428 1.00 0.00 O ATOM 29 CB TRP A 2 -13.088 -0.123 -0.497 1.00 0.00 C ATOM 30 CG TRP A 2 -14.234 -0.813 -1.165 1.00 0.00 C ATOM 31 CD1 TRP A 2 -14.559 -0.686 -2.471 1.00 0.00 C ATOM 32 CD2 TRP A 2 -15.210 -1.731 -0.588 1.00 0.00 C ATOM 33 NE1 TRP A 2 -15.673 -1.465 -2.734 1.00 0.00 N ATOM 34 CE2 TRP A 2 -16.112 -2.127 -1.605 1.00 0.00 C ATOM 35 CE3 TRP A 2 -15.401 -2.252 0.705 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -17.163 -3.008 -1.349 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -16.459 -3.139 0.966 1.00 0.00 C ATOM 38 CH2 TRP A 2 -17.338 -3.516 -0.059 1.00 0.00 C ATOM 0 H TRP A 2 -10.280 -0.228 0.729 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.293 -2.133 -0.149 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.407 0.287 0.461 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.751 0.716 -1.106 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.035 -0.076 -3.192 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.115 -1.541 -3.650 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.730 -1.968 1.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -17.837 -3.295 -2.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -16.596 -3.533 1.962 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -18.149 -4.198 0.148 1.00 0.00 H new ATOM 49 N LYS A 3 -11.520 -1.542 -2.638 1.00 0.00 N ATOM 50 CA LYS A 3 -10.675 -1.580 -3.863 1.00 0.00 C ATOM 51 C LYS A 3 -10.085 -0.201 -4.134 1.00 0.00 C ATOM 52 O LYS A 3 -8.975 0.104 -3.745 1.00 0.00 O ATOM 53 CB LYS A 3 -11.630 -1.984 -4.985 1.00 0.00 C ATOM 54 CG LYS A 3 -10.953 -1.751 -6.334 1.00 0.00 C ATOM 55 CD LYS A 3 -11.299 -2.902 -7.282 1.00 0.00 C ATOM 56 CE LYS A 3 -10.338 -2.893 -8.474 1.00 0.00 C ATOM 57 NZ LYS A 3 -10.915 -1.903 -9.424 1.00 0.00 N ATOM 0 H LYS A 3 -12.483 -1.854 -2.766 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.838 -2.272 -3.770 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.908 -3.033 -4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.550 -1.403 -4.922 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.282 -0.803 -6.760 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.873 -1.684 -6.205 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.231 -3.854 -6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.327 -2.803 -7.630 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.332 -2.607 -8.168 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.264 -3.881 -8.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.312 -1.840 -10.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.870 -2.205 -9.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.967 -0.971 -8.965 1.00 0.00 H new ATOM 71 N LEU A 4 -10.829 0.631 -4.797 1.00 0.00 N ATOM 72 CA LEU A 4 -10.344 2.009 -5.110 1.00 0.00 C ATOM 73 C LEU A 4 -9.558 2.589 -3.932 1.00 0.00 C ATOM 74 O LEU A 4 -8.679 3.414 -4.099 1.00 0.00 O ATOM 75 CB LEU A 4 -11.611 2.833 -5.377 1.00 0.00 C ATOM 76 CG LEU A 4 -12.717 2.438 -4.390 1.00 0.00 C ATOM 77 CD1 LEU A 4 -13.216 3.679 -3.646 1.00 0.00 C ATOM 78 CD2 LEU A 4 -13.877 1.806 -5.164 1.00 0.00 C ATOM 0 H LEU A 4 -11.765 0.418 -5.142 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.668 2.016 -5.965 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.390 3.896 -5.280 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.951 2.670 -6.400 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.322 1.724 -3.668 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.001 3.393 -2.946 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.389 4.132 -3.098 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.613 4.398 -4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.667 1.523 -4.468 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.268 2.525 -5.884 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.523 0.920 -5.691 1.00 0.00 H new ATOM 90 N PHE A 5 -9.863 2.159 -2.746 1.00 0.00 N ATOM 91 CA PHE A 5 -9.138 2.677 -1.553 1.00 0.00 C ATOM 92 C PHE A 5 -7.779 1.998 -1.421 1.00 0.00 C ATOM 93 O PHE A 5 -6.798 2.610 -1.046 1.00 0.00 O ATOM 94 CB PHE A 5 -10.033 2.330 -0.371 1.00 0.00 C ATOM 95 CG PHE A 5 -10.866 3.536 -0.015 1.00 0.00 C ATOM 96 CD1 PHE A 5 -10.268 4.800 0.071 1.00 0.00 C ATOM 97 CD2 PHE A 5 -12.235 3.391 0.224 1.00 0.00 C ATOM 98 CE1 PHE A 5 -11.043 5.919 0.399 1.00 0.00 C ATOM 99 CE2 PHE A 5 -13.010 4.508 0.551 1.00 0.00 C ATOM 100 CZ PHE A 5 -12.415 5.773 0.639 1.00 0.00 C ATOM 0 H PHE A 5 -10.586 1.468 -2.547 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.946 3.748 -1.618 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.678 1.488 -0.622 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.428 2.025 0.483 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.210 4.911 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -12.695 2.416 0.156 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.583 6.894 0.467 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -14.068 4.395 0.736 1.00 0.00 H new ATOM 0 HZ PHE A 5 -13.014 6.635 0.892 1.00 0.00 H new ATOM 110 N LYS A 6 -7.716 0.745 -1.739 1.00 0.00 N ATOM 111 CA LYS A 6 -6.418 0.020 -1.649 1.00 0.00 C ATOM 112 C LYS A 6 -5.485 0.519 -2.753 1.00 0.00 C ATOM 113 O LYS A 6 -4.310 0.209 -2.784 1.00 0.00 O ATOM 114 CB LYS A 6 -6.766 -1.457 -1.845 1.00 0.00 C ATOM 115 CG LYS A 6 -5.492 -2.303 -1.765 1.00 0.00 C ATOM 116 CD LYS A 6 -5.860 -3.760 -1.476 1.00 0.00 C ATOM 117 CE LYS A 6 -5.119 -4.675 -2.453 1.00 0.00 C ATOM 118 NZ LYS A 6 -5.391 -6.058 -1.970 1.00 0.00 N ATOM 0 H LYS A 6 -8.506 0.185 -2.059 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.908 0.179 -0.699 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.475 -1.778 -1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.250 -1.601 -2.811 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.940 -2.236 -2.702 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.838 -1.920 -0.981 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.597 -4.016 -0.450 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.936 -3.901 -1.574 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.477 -4.536 -3.473 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.050 -4.462 -2.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.915 -6.743 -2.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.033 -6.163 -0.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.416 -6.235 -1.982 1.00 0.00 H new ATOM 132 N LYS A 7 -6.006 1.305 -3.656 1.00 0.00 N ATOM 133 CA LYS A 7 -5.166 1.848 -4.758 1.00 0.00 C ATOM 134 C LYS A 7 -4.588 3.196 -4.340 1.00 0.00 C ATOM 135 O LYS A 7 -3.581 3.646 -4.849 1.00 0.00 O ATOM 136 CB LYS A 7 -6.120 2.020 -5.938 1.00 0.00 C ATOM 137 CG LYS A 7 -5.685 1.108 -7.085 1.00 0.00 C ATOM 138 CD LYS A 7 -6.625 1.308 -8.274 1.00 0.00 C ATOM 139 CE LYS A 7 -6.432 0.171 -9.278 1.00 0.00 C ATOM 140 NZ LYS A 7 -5.054 0.357 -9.816 1.00 0.00 N ATOM 0 H LYS A 7 -6.984 1.595 -3.676 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.329 1.196 -5.008 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.138 1.778 -5.634 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.124 3.059 -6.267 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.659 1.334 -7.376 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.703 0.067 -6.764 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.660 1.333 -7.932 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.424 2.267 -8.752 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.540 -0.801 -8.798 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.175 0.217 -10.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.949 -0.187 -10.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.890 1.366 -10.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.360 0.022 -9.117 1.00 0.00 H new ATOM 154 N ILE A 8 -5.221 3.834 -3.404 1.00 0.00 N ATOM 155 CA ILE A 8 -4.722 5.153 -2.924 1.00 0.00 C ATOM 156 C ILE A 8 -3.661 4.942 -1.840 1.00 0.00 C ATOM 157 O ILE A 8 -3.034 5.874 -1.379 1.00 0.00 O ATOM 158 CB ILE A 8 -5.948 5.855 -2.344 1.00 0.00 C ATOM 159 CG1 ILE A 8 -6.974 6.101 -3.453 1.00 0.00 C ATOM 160 CG2 ILE A 8 -5.530 7.193 -1.738 1.00 0.00 C ATOM 161 CD1 ILE A 8 -6.276 6.700 -4.677 1.00 0.00 C ATOM 0 H ILE A 8 -6.068 3.500 -2.945 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.260 5.738 -3.719 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.391 5.225 -1.572 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.464 5.165 -3.723 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.752 6.777 -3.099 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.405 7.694 -1.324 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.801 7.022 -0.946 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.085 7.819 -2.511 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.009 6.874 -5.465 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.807 7.645 -4.402 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.514 6.008 -5.036 1.00 0.00 H new ATOM 173 N GLY A 9 -3.457 3.718 -1.432 1.00 0.00 N ATOM 174 CA GLY A 9 -2.439 3.438 -0.380 1.00 0.00 C ATOM 175 C GLY A 9 -1.445 2.398 -0.904 1.00 0.00 C ATOM 176 O GLY A 9 -0.849 1.656 -0.149 1.00 0.00 O ATOM 0 H GLY A 9 -3.953 2.899 -1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.915 4.355 -0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.925 3.071 0.524 1.00 0.00 H new ATOM 180 N ILE A 10 -1.269 2.342 -2.194 1.00 0.00 N ATOM 181 CA ILE A 10 -0.320 1.353 -2.785 1.00 0.00 C ATOM 182 C ILE A 10 1.087 1.937 -2.850 1.00 0.00 C ATOM 183 O ILE A 10 2.072 1.227 -2.819 1.00 0.00 O ATOM 184 CB ILE A 10 -0.844 1.123 -4.193 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.099 -0.048 -4.844 1.00 0.00 C ATOM 186 CG2 ILE A 10 -0.596 2.393 -4.999 1.00 0.00 C ATOM 187 CD1 ILE A 10 -1.088 -1.167 -5.178 1.00 0.00 C ATOM 0 H ILE A 10 -1.743 2.941 -2.870 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.261 0.437 -2.198 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.908 0.887 -4.164 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.405 0.288 -5.750 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.672 -0.421 -4.170 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.963 2.256 -6.016 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.120 3.228 -4.533 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.473 2.605 -5.025 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.555 -1.998 -5.641 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.571 -1.510 -4.263 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.843 -0.791 -5.868 1.00 0.00 H new ATOM 199 N GLY A 11 1.185 3.225 -2.947 1.00 0.00 N ATOM 200 CA GLY A 11 2.527 3.868 -3.020 1.00 0.00 C ATOM 201 C GLY A 11 3.369 3.364 -1.868 1.00 0.00 C ATOM 202 O GLY A 11 4.569 3.201 -1.965 1.00 0.00 O ATOM 0 H GLY A 11 0.394 3.868 -2.979 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.007 3.634 -3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.430 4.953 -2.971 1.00 0.00 H new ATOM 206 N LYS A 12 2.728 3.102 -0.783 1.00 0.00 N ATOM 207 CA LYS A 12 3.458 2.580 0.411 1.00 0.00 C ATOM 208 C LYS A 12 3.646 1.069 0.266 1.00 0.00 C ATOM 209 O LYS A 12 4.350 0.434 1.027 1.00 0.00 O ATOM 210 CB LYS A 12 2.579 2.908 1.621 1.00 0.00 C ATOM 211 CG LYS A 12 1.118 2.549 1.329 1.00 0.00 C ATOM 212 CD LYS A 12 0.358 2.350 2.646 1.00 0.00 C ATOM 213 CE LYS A 12 0.769 3.426 3.659 1.00 0.00 C ATOM 214 NZ LYS A 12 -0.091 3.184 4.852 1.00 0.00 N ATOM 0 H LYS A 12 1.723 3.223 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 12 4.447 3.026 0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.929 2.356 2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.659 3.968 1.861 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.649 3.341 0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.070 1.640 0.730 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.716 2.400 2.466 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.568 1.360 3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.826 3.346 3.912 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.613 4.427 3.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.133 3.883 5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.092 3.274 4.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.084 2.226 5.218 1.00 0.00 H new ATOM 228 N PHE A 13 3.026 0.502 -0.727 1.00 0.00 N ATOM 229 CA PHE A 13 3.150 -0.955 -0.977 1.00 0.00 C ATOM 230 C PHE A 13 4.499 -1.235 -1.601 1.00 0.00 C ATOM 231 O PHE A 13 5.250 -2.073 -1.143 1.00 0.00 O ATOM 232 CB PHE A 13 2.016 -1.271 -1.956 1.00 0.00 C ATOM 233 CG PHE A 13 1.496 -2.664 -1.720 1.00 0.00 C ATOM 234 CD1 PHE A 13 1.119 -3.057 -0.435 1.00 0.00 C ATOM 235 CD2 PHE A 13 1.385 -3.557 -2.792 1.00 0.00 C ATOM 236 CE1 PHE A 13 0.628 -4.349 -0.214 1.00 0.00 C ATOM 237 CE2 PHE A 13 0.896 -4.851 -2.574 1.00 0.00 C ATOM 238 CZ PHE A 13 0.517 -5.247 -1.284 1.00 0.00 C ATOM 0 H PHE A 13 2.427 0.998 -1.388 1.00 0.00 H new ATOM 0 HA PHE A 13 3.081 -1.560 -0.073 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.209 -0.549 -1.834 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.375 -1.178 -2.981 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.206 -2.364 0.389 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.676 -3.249 -3.785 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.335 -4.653 0.780 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.811 -5.543 -3.399 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.139 -6.245 -1.115 1.00 0.00 H new ATOM 248 N LEU A 14 4.828 -0.515 -2.622 1.00 0.00 N ATOM 249 CA LEU A 14 6.155 -0.721 -3.244 1.00 0.00 C ATOM 250 C LEU A 14 7.208 -0.221 -2.268 1.00 0.00 C ATOM 251 O LEU A 14 8.379 -0.522 -2.380 1.00 0.00 O ATOM 252 CB LEU A 14 6.155 0.089 -4.541 1.00 0.00 C ATOM 253 CG LEU A 14 6.903 -0.690 -5.624 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.378 -2.127 -5.677 1.00 0.00 C ATOM 255 CD2 LEU A 14 6.680 -0.021 -6.980 1.00 0.00 C ATOM 0 H LEU A 14 4.244 0.202 -3.052 1.00 0.00 H new ATOM 0 HA LEU A 14 6.369 -1.766 -3.468 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.132 0.286 -4.860 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.630 1.056 -4.379 1.00 0.00 H new ATOM 0 HG LEU A 14 7.968 -0.699 -5.391 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.912 -2.681 -6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.535 -2.608 -4.711 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.313 -2.117 -5.908 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.213 -0.576 -7.752 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.615 -0.012 -7.210 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.053 1.003 -6.946 1.00 0.00 H new ATOM 267 N HIS A 15 6.782 0.515 -1.281 1.00 0.00 N ATOM 268 CA HIS A 15 7.735 1.003 -0.262 1.00 0.00 C ATOM 269 C HIS A 15 8.225 -0.201 0.525 1.00 0.00 C ATOM 270 O HIS A 15 9.325 -0.227 1.041 1.00 0.00 O ATOM 271 CB HIS A 15 6.930 1.958 0.618 1.00 0.00 C ATOM 272 CG HIS A 15 7.628 3.287 0.684 1.00 0.00 C ATOM 273 ND1 HIS A 15 8.992 3.415 0.480 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.165 4.556 0.930 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.300 4.718 0.605 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.223 5.458 0.880 1.00 0.00 N ATOM 0 H HIS A 15 5.812 0.797 -1.140 1.00 0.00 H new ATOM 0 HA HIS A 15 8.605 1.513 -0.676 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.925 2.083 0.214 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.821 1.542 1.620 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.136 4.815 1.132 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.297 5.118 0.496 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.184 6.467 1.023 1.00 0.00 H new ATOM 284 N SER A 16 7.414 -1.219 0.590 1.00 0.00 N ATOM 285 CA SER A 16 7.835 -2.452 1.309 1.00 0.00 C ATOM 286 C SER A 16 8.951 -3.121 0.524 1.00 0.00 C ATOM 287 O SER A 16 9.872 -3.686 1.077 1.00 0.00 O ATOM 288 CB SER A 16 6.597 -3.346 1.354 1.00 0.00 C ATOM 289 OG SER A 16 6.996 -4.687 1.606 1.00 0.00 O ATOM 0 H SER A 16 6.481 -1.251 0.178 1.00 0.00 H new ATOM 0 HA SER A 16 8.206 -2.248 2.313 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.916 -3.004 2.133 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.057 -3.286 0.409 1.00 0.00 H new ATOM 0 HG SER A 16 6.204 -5.264 1.637 1.00 0.00 H new ATOM 295 N ALA A 17 8.878 -3.039 -0.768 1.00 0.00 N ATOM 296 CA ALA A 17 9.939 -3.647 -1.610 1.00 0.00 C ATOM 297 C ALA A 17 11.218 -2.830 -1.468 1.00 0.00 C ATOM 298 O ALA A 17 12.301 -3.283 -1.779 1.00 0.00 O ATOM 299 CB ALA A 17 9.409 -3.580 -3.039 1.00 0.00 C ATOM 0 H ALA A 17 8.128 -2.576 -1.281 1.00 0.00 H new ATOM 0 HA ALA A 17 10.170 -4.673 -1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.142 -4.013 -3.720 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.476 -4.139 -3.108 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.230 -2.540 -3.312 1.00 0.00 H new ATOM 305 N LYS A 18 11.094 -1.630 -0.980 1.00 0.00 N ATOM 306 CA LYS A 18 12.296 -0.775 -0.793 1.00 0.00 C ATOM 307 C LYS A 18 13.029 -1.219 0.464 1.00 0.00 C ATOM 308 O LYS A 18 14.214 -1.002 0.623 1.00 0.00 O ATOM 309 CB LYS A 18 11.762 0.647 -0.638 1.00 0.00 C ATOM 310 CG LYS A 18 11.324 1.180 -2.002 1.00 0.00 C ATOM 311 CD LYS A 18 11.444 2.705 -2.016 1.00 0.00 C ATOM 312 CE LYS A 18 12.587 3.115 -2.945 1.00 0.00 C ATOM 313 NZ LYS A 18 13.791 2.427 -2.401 1.00 0.00 N ATOM 0 H LYS A 18 10.210 -1.203 -0.702 1.00 0.00 H new ATOM 0 HA LYS A 18 12.997 -0.842 -1.625 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.921 0.657 0.055 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.532 1.292 -0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.943 0.749 -2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.295 0.884 -2.207 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.509 3.151 -2.353 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.629 3.076 -1.008 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.389 2.811 -3.973 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.720 4.197 -2.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.649 2.880 -2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.789 2.493 -1.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.777 1.426 -2.684 1.00 0.00 H new ATOM 327 N LYS A 19 12.325 -1.856 1.351 1.00 0.00 N ATOM 328 CA LYS A 19 12.963 -2.344 2.604 1.00 0.00 C ATOM 329 C LYS A 19 13.654 -3.673 2.330 1.00 0.00 C ATOM 330 O LYS A 19 14.551 -4.086 3.036 1.00 0.00 O ATOM 331 CB LYS A 19 11.808 -2.520 3.587 1.00 0.00 C ATOM 332 CG LYS A 19 11.063 -1.192 3.725 1.00 0.00 C ATOM 333 CD LYS A 19 11.370 -0.562 5.088 1.00 0.00 C ATOM 334 CE LYS A 19 10.684 0.802 5.188 1.00 0.00 C ATOM 335 NZ LYS A 19 9.394 0.534 5.884 1.00 0.00 N ATOM 0 H LYS A 19 11.330 -2.062 1.264 1.00 0.00 H new ATOM 0 HA LYS A 19 13.718 -1.662 2.994 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.130 -3.297 3.235 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.186 -2.842 4.557 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.360 -0.513 2.926 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.990 -1.354 3.623 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.022 -1.215 5.889 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.447 -0.449 5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.295 1.511 5.747 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.518 1.234 4.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.865 1.423 5.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.831 -0.139 5.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.584 0.130 6.823 1.00 0.00 H new ATOM 349 N PHE A 20 13.238 -4.335 1.295 1.00 0.00 N ATOM 350 CA PHE A 20 13.854 -5.644 0.939 1.00 0.00 C ATOM 351 C PHE A 20 14.590 -5.536 -0.399 1.00 0.00 C ATOM 352 O PHE A 20 15.212 -4.533 -0.689 1.00 0.00 O ATOM 353 CB PHE A 20 12.677 -6.613 0.834 1.00 0.00 C ATOM 354 CG PHE A 20 11.865 -6.560 2.107 1.00 0.00 C ATOM 355 CD1 PHE A 20 12.470 -6.173 3.310 1.00 0.00 C ATOM 356 CD2 PHE A 20 10.510 -6.906 2.085 1.00 0.00 C ATOM 357 CE1 PHE A 20 11.719 -6.132 4.490 1.00 0.00 C ATOM 358 CE2 PHE A 20 9.758 -6.864 3.264 1.00 0.00 C ATOM 359 CZ PHE A 20 10.363 -6.478 4.467 1.00 0.00 C ATOM 0 H PHE A 20 12.491 -4.026 0.672 1.00 0.00 H new ATOM 0 HA PHE A 20 14.588 -5.973 1.674 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.052 -6.351 -0.020 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.041 -7.626 0.664 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.516 -5.906 3.327 1.00 0.00 H new ATOM 0 HD2 PHE A 20 10.044 -7.206 1.158 1.00 0.00 H new ATOM 0 HE1 PHE A 20 12.185 -5.834 5.417 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.711 -7.129 3.247 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.783 -6.447 5.377 1.00 0.00 H new HETATM 369 N NH2 A 21 14.549 -6.539 -1.234 1.00 0.00 N TER 372 NH2 A 21