USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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+ -144:sc= -0.208 (180deg=-1.25!) USER MOD Single : A 1 LYS NZ :NH3+ -140:sc= -0.329 (180deg=-2.39!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 141:sc= -0.143 (180deg=-1.46!) USER MOD Single : A 13 HIS : no HD1:sc= -2.23! C(o=-2.2!,f=-4!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.861 -0.992 4.059 1.00 0.00 N ATOM 2 CA LYS A 1 -12.728 -2.207 4.037 1.00 0.00 C ATOM 3 C LYS A 1 -12.599 -2.923 2.690 1.00 0.00 C ATOM 4 O LYS A 1 -12.416 -4.123 2.632 1.00 0.00 O ATOM 5 CB LYS A 1 -14.153 -1.686 4.238 1.00 0.00 C ATOM 6 CG LYS A 1 -14.300 -1.144 5.661 1.00 0.00 C ATOM 7 CD LYS A 1 -15.410 -0.092 5.696 1.00 0.00 C ATOM 8 CE LYS A 1 -16.195 -0.216 7.005 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.713 -1.614 7.020 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.464 -0.866 5.012 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.087 -1.106 3.374 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.427 -0.157 3.806 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.449 -2.927 4.806 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.370 -0.901 3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.872 -2.487 4.066 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.533 -1.957 6.349 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.359 -0.706 5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.981 0.906 5.611 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.078 -0.226 4.845 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.556 -0.024 7.867 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.010 0.506 7.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.685 -1.620 7.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.709 -1.996 6.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.107 -2.202 7.627 1.00 0.00 H new ATOM 25 N TRP A 2 -12.690 -2.200 1.606 1.00 0.00 N ATOM 26 CA TRP A 2 -12.568 -2.850 0.270 1.00 0.00 C ATOM 27 C TRP A 2 -11.489 -2.161 -0.565 1.00 0.00 C ATOM 28 O TRP A 2 -11.384 -2.375 -1.757 1.00 0.00 O ATOM 29 CB TRP A 2 -13.932 -2.681 -0.392 1.00 0.00 C ATOM 30 CG TRP A 2 -13.933 -3.418 -1.692 1.00 0.00 C ATOM 31 CD1 TRP A 2 -13.922 -2.842 -2.915 1.00 0.00 C ATOM 32 CD2 TRP A 2 -13.936 -4.856 -1.916 1.00 0.00 C ATOM 33 NE1 TRP A 2 -13.918 -3.837 -3.877 1.00 0.00 N ATOM 34 CE2 TRP A 2 -13.928 -5.096 -3.310 1.00 0.00 C ATOM 35 CE3 TRP A 2 -13.946 -5.964 -1.051 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -13.930 -6.392 -3.828 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -13.949 -7.270 -1.568 1.00 0.00 C ATOM 38 CH2 TRP A 2 -13.941 -7.483 -2.954 1.00 0.00 C ATOM 0 H TRP A 2 -12.843 -1.192 1.588 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.284 -3.899 0.358 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.717 -3.064 0.259 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.143 -1.624 -0.557 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.917 -1.780 -3.109 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -13.909 -3.662 -4.882 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.951 -5.810 0.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -13.923 -6.551 -4.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -13.958 -8.114 -0.895 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -13.943 -8.489 -3.346 1.00 0.00 H new ATOM 49 N LYS A 3 -10.680 -1.344 0.047 1.00 0.00 N ATOM 50 CA LYS A 3 -9.604 -0.658 -0.726 1.00 0.00 C ATOM 51 C LYS A 3 -8.295 -0.670 0.056 1.00 0.00 C ATOM 52 O LYS A 3 -7.765 0.361 0.419 1.00 0.00 O ATOM 53 CB LYS A 3 -10.072 0.784 -0.959 1.00 0.00 C ATOM 54 CG LYS A 3 -10.944 1.277 0.202 1.00 0.00 C ATOM 55 CD LYS A 3 -12.408 1.305 -0.244 1.00 0.00 C ATOM 56 CE LYS A 3 -13.266 1.955 0.842 1.00 0.00 C ATOM 57 NZ LYS A 3 -14.596 2.168 0.203 1.00 0.00 N ATOM 0 H LYS A 3 -10.715 -1.121 1.042 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.423 -1.167 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.206 1.437 -1.070 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.635 0.841 -1.890 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.827 0.621 1.065 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.627 2.272 0.513 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.503 1.860 -1.177 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.758 0.291 -0.439 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.347 1.313 1.719 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.833 2.898 1.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.242 2.612 0.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.488 2.788 -0.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -14.987 1.253 -0.099 1.00 0.00 H new ATOM 71 N LEU A 4 -7.760 -1.830 0.301 1.00 0.00 N ATOM 72 CA LEU A 4 -6.471 -1.905 1.040 1.00 0.00 C ATOM 73 C LEU A 4 -5.329 -1.676 0.066 1.00 0.00 C ATOM 74 O LEU A 4 -4.258 -1.230 0.425 1.00 0.00 O ATOM 75 CB LEU A 4 -6.413 -3.318 1.629 1.00 0.00 C ATOM 76 CG LEU A 4 -7.444 -3.456 2.748 1.00 0.00 C ATOM 77 CD1 LEU A 4 -8.769 -3.947 2.159 1.00 0.00 C ATOM 78 CD2 LEU A 4 -6.937 -4.467 3.780 1.00 0.00 C ATOM 0 H LEU A 4 -8.157 -2.727 0.023 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.391 -1.154 1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.608 -4.055 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.414 -3.520 2.016 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.596 -2.490 3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.507 -4.046 2.955 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.127 -3.230 1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.618 -4.915 1.681 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.670 -4.568 4.580 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.788 -5.434 3.299 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.991 -4.119 4.196 1.00 0.00 H new ATOM 90 N PHE A 5 -5.572 -1.957 -1.173 1.00 0.00 N ATOM 91 CA PHE A 5 -4.531 -1.740 -2.204 1.00 0.00 C ATOM 92 C PHE A 5 -4.475 -0.257 -2.558 1.00 0.00 C ATOM 93 O PHE A 5 -3.637 0.183 -3.320 1.00 0.00 O ATOM 94 CB PHE A 5 -4.998 -2.551 -3.405 1.00 0.00 C ATOM 95 CG PHE A 5 -3.802 -3.095 -4.150 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.554 -2.464 -4.043 1.00 0.00 C ATOM 97 CD2 PHE A 5 -3.941 -4.234 -4.949 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.449 -2.973 -4.736 1.00 0.00 C ATOM 99 CE2 PHE A 5 -2.837 -4.743 -5.643 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.592 -4.113 -5.537 1.00 0.00 C ATOM 0 H PHE A 5 -6.455 -2.331 -1.521 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.537 -2.039 -1.872 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.637 -3.371 -3.076 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.597 -1.926 -4.067 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.445 -1.585 -3.425 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.901 -4.722 -5.031 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.488 -2.487 -4.653 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.946 -5.622 -6.261 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.741 -4.506 -6.073 1.00 0.00 H new ATOM 110 N LYS A 6 -5.369 0.516 -2.006 1.00 0.00 N ATOM 111 CA LYS A 6 -5.379 1.977 -2.308 1.00 0.00 C ATOM 112 C LYS A 6 -5.168 2.779 -1.023 1.00 0.00 C ATOM 113 O LYS A 6 -4.924 3.969 -1.050 1.00 0.00 O ATOM 114 CB LYS A 6 -6.762 2.267 -2.899 1.00 0.00 C ATOM 115 CG LYS A 6 -7.172 1.140 -3.855 1.00 0.00 C ATOM 116 CD LYS A 6 -6.247 1.135 -5.075 1.00 0.00 C ATOM 117 CE LYS A 6 -6.784 2.105 -6.133 1.00 0.00 C ATOM 118 NZ LYS A 6 -6.309 1.558 -7.435 1.00 0.00 N ATOM 0 H LYS A 6 -6.092 0.201 -1.360 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.583 2.256 -2.998 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.496 2.361 -2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.747 3.218 -3.431 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.120 0.179 -3.343 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.206 1.277 -4.171 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.238 1.425 -4.780 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.181 0.129 -5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.872 2.160 -6.102 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.409 3.115 -5.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.638 2.170 -8.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.270 1.524 -7.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.688 0.598 -7.567 1.00 0.00 H new ATOM 132 N LYS A 7 -5.255 2.130 0.100 1.00 0.00 N ATOM 133 CA LYS A 7 -5.056 2.838 1.397 1.00 0.00 C ATOM 134 C LYS A 7 -3.697 2.460 1.993 1.00 0.00 C ATOM 135 O LYS A 7 -3.336 2.898 3.067 1.00 0.00 O ATOM 136 CB LYS A 7 -6.198 2.347 2.293 1.00 0.00 C ATOM 137 CG LYS A 7 -5.860 2.609 3.764 1.00 0.00 C ATOM 138 CD LYS A 7 -7.153 2.829 4.554 1.00 0.00 C ATOM 139 CE LYS A 7 -6.915 2.510 6.032 1.00 0.00 C ATOM 140 NZ LYS A 7 -7.988 1.543 6.399 1.00 0.00 N ATOM 0 H LYS A 7 -5.457 1.133 0.179 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.065 3.923 1.289 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.124 2.857 2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.364 1.282 2.134 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.308 1.765 4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.216 3.484 3.850 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.487 3.861 4.444 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.945 2.194 4.158 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.926 2.079 6.188 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.970 3.411 6.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.889 1.278 7.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.918 1.983 6.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.906 0.692 5.806 1.00 0.00 H new ATOM 154 N ILE A 8 -2.944 1.644 1.306 1.00 0.00 N ATOM 155 CA ILE A 8 -1.616 1.234 1.840 1.00 0.00 C ATOM 156 C ILE A 8 -0.645 2.420 1.851 1.00 0.00 C ATOM 157 O ILE A 8 -0.507 3.119 0.866 1.00 0.00 O ATOM 158 CB ILE A 8 -1.125 0.137 0.890 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.066 -0.705 1.603 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.511 0.763 -0.367 1.00 0.00 C ATOM 161 CD1 ILE A 8 -0.747 -1.636 2.607 1.00 0.00 C ATOM 0 H ILE A 8 -3.191 1.245 0.400 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.682 0.881 2.869 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.968 -0.489 0.599 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.500 -1.288 0.877 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.645 -0.057 2.116 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.165 -0.026 -1.035 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.262 1.367 -0.877 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.332 1.394 -0.085 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.007 -2.237 3.116 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.294 -1.043 3.340 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.440 -2.293 2.082 1.00 0.00 H new ATOM 173 N PRO A 9 0.005 2.598 2.970 1.00 0.00 N ATOM 174 CA PRO A 9 0.986 3.700 3.115 1.00 0.00 C ATOM 175 C PRO A 9 2.280 3.357 2.368 1.00 0.00 C ATOM 176 O PRO A 9 3.007 2.460 2.749 1.00 0.00 O ATOM 177 CB PRO A 9 1.231 3.760 4.621 1.00 0.00 C ATOM 178 CG PRO A 9 0.911 2.388 5.124 1.00 0.00 C ATOM 179 CD PRO A 9 -0.117 1.798 4.194 1.00 0.00 C ATOM 0 HA PRO A 9 0.636 4.647 2.705 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.264 4.030 4.842 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.598 4.511 5.094 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.808 1.769 5.148 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.527 2.432 6.143 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.079 0.743 4.002 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.120 1.865 4.615 1.00 0.00 H new ATOM 187 N LYS A 10 2.577 4.057 1.305 1.00 0.00 N ATOM 188 CA LYS A 10 3.827 3.753 0.547 1.00 0.00 C ATOM 189 C LYS A 10 5.030 4.436 1.205 1.00 0.00 C ATOM 190 O LYS A 10 6.118 4.455 0.663 1.00 0.00 O ATOM 191 CB LYS A 10 3.594 4.307 -0.862 1.00 0.00 C ATOM 192 CG LYS A 10 4.484 3.558 -1.858 1.00 0.00 C ATOM 193 CD LYS A 10 3.613 2.891 -2.926 1.00 0.00 C ATOM 194 CE LYS A 10 4.020 3.397 -4.313 1.00 0.00 C ATOM 195 NZ LYS A 10 5.473 3.083 -4.428 1.00 0.00 N ATOM 0 H LYS A 10 2.013 4.820 0.931 1.00 0.00 H new ATOM 0 HA LYS A 10 4.042 2.685 0.529 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.546 4.196 -1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.819 5.373 -0.887 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.185 4.249 -2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.077 2.807 -1.337 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.725 1.808 -2.876 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.562 3.112 -2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.446 2.903 -5.097 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.839 4.467 -4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.684 2.763 -5.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.030 3.935 -4.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.720 2.331 -3.753 1.00 0.00 H new ATOM 209 N PHE A 11 4.848 4.980 2.378 1.00 0.00 N ATOM 210 CA PHE A 11 5.980 5.647 3.075 1.00 0.00 C ATOM 211 C PHE A 11 6.954 4.594 3.573 1.00 0.00 C ATOM 212 O PHE A 11 8.054 4.445 3.078 1.00 0.00 O ATOM 213 CB PHE A 11 5.324 6.393 4.251 1.00 0.00 C ATOM 214 CG PHE A 11 6.274 6.469 5.433 1.00 0.00 C ATOM 215 CD1 PHE A 11 7.630 6.746 5.223 1.00 0.00 C ATOM 216 CD2 PHE A 11 5.794 6.264 6.733 1.00 0.00 C ATOM 217 CE1 PHE A 11 8.507 6.822 6.311 1.00 0.00 C ATOM 218 CE2 PHE A 11 6.673 6.339 7.822 1.00 0.00 C ATOM 219 CZ PHE A 11 8.028 6.618 7.611 1.00 0.00 C ATOM 0 H PHE A 11 3.962 4.990 2.883 1.00 0.00 H new ATOM 0 HA PHE A 11 6.542 6.325 2.433 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.042 7.399 3.939 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.407 5.882 4.547 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.000 6.901 4.220 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.748 6.049 6.896 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.553 7.038 6.148 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.304 6.181 8.825 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.704 6.676 8.451 1.00 0.00 H new ATOM 229 N LEU A 12 6.541 3.873 4.558 1.00 0.00 N ATOM 230 CA LEU A 12 7.415 2.814 5.131 1.00 0.00 C ATOM 231 C LEU A 12 7.263 1.516 4.338 1.00 0.00 C ATOM 232 O LEU A 12 7.995 0.565 4.535 1.00 0.00 O ATOM 233 CB LEU A 12 6.953 2.647 6.584 1.00 0.00 C ATOM 234 CG LEU A 12 5.498 2.176 6.625 1.00 0.00 C ATOM 235 CD1 LEU A 12 5.453 0.656 6.500 1.00 0.00 C ATOM 236 CD2 LEU A 12 4.866 2.593 7.957 1.00 0.00 C ATOM 0 H LEU A 12 5.627 3.966 5.002 1.00 0.00 H new ATOM 0 HA LEU A 12 8.472 3.077 5.085 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.591 1.926 7.095 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.052 3.593 7.116 1.00 0.00 H new ATOM 0 HG LEU A 12 4.946 2.627 5.800 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.417 0.319 6.529 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.906 0.355 5.555 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.004 0.207 7.326 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.829 2.258 7.988 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.419 2.139 8.780 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.900 3.678 8.052 1.00 0.00 H new ATOM 248 N HIS A 13 6.334 1.476 3.425 1.00 0.00 N ATOM 249 CA HIS A 13 6.160 0.243 2.608 1.00 0.00 C ATOM 250 C HIS A 13 7.285 0.157 1.582 1.00 0.00 C ATOM 251 O HIS A 13 7.760 -0.909 1.243 1.00 0.00 O ATOM 252 CB HIS A 13 4.806 0.398 1.916 1.00 0.00 C ATOM 253 CG HIS A 13 4.703 -0.587 0.782 1.00 0.00 C ATOM 254 ND1 HIS A 13 5.477 -0.479 -0.363 1.00 0.00 N ATOM 255 CD2 HIS A 13 3.926 -1.703 0.605 1.00 0.00 C ATOM 256 CE1 HIS A 13 5.151 -1.505 -1.171 1.00 0.00 C ATOM 257 NE2 HIS A 13 4.211 -2.282 -0.629 1.00 0.00 N ATOM 0 H HIS A 13 5.691 2.238 3.210 1.00 0.00 H new ATOM 0 HA HIS A 13 6.193 -0.666 3.209 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.000 0.231 2.630 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.693 1.415 1.539 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.203 -2.076 1.315 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.596 -1.678 -2.140 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.791 -3.120 -1.032 1.00 0.00 H new ATOM 265 N SER A 14 7.721 1.283 1.104 1.00 0.00 N ATOM 266 CA SER A 14 8.831 1.293 0.111 1.00 0.00 C ATOM 267 C SER A 14 10.113 0.814 0.783 1.00 0.00 C ATOM 268 O SER A 14 11.058 0.402 0.138 1.00 0.00 O ATOM 269 CB SER A 14 8.956 2.750 -0.333 1.00 0.00 C ATOM 270 OG SER A 14 10.318 3.154 -0.254 1.00 0.00 O ATOM 0 H SER A 14 7.357 2.202 1.357 1.00 0.00 H new ATOM 0 HA SER A 14 8.647 0.635 -0.738 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.591 2.863 -1.354 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.339 3.388 0.299 1.00 0.00 H new ATOM 0 HG SER A 14 10.399 4.088 -0.540 1.00 0.00 H new ATOM 276 N ALA A 15 10.139 0.854 2.082 1.00 0.00 N ATOM 277 CA ALA A 15 11.345 0.392 2.820 1.00 0.00 C ATOM 278 C ALA A 15 11.356 -1.132 2.872 1.00 0.00 C ATOM 279 O ALA A 15 12.393 -1.765 2.829 1.00 0.00 O ATOM 280 CB ALA A 15 11.209 0.986 4.222 1.00 0.00 C ATOM 0 H ALA A 15 9.374 1.188 2.668 1.00 0.00 H new ATOM 0 HA ALA A 15 12.275 0.705 2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 15 12.065 0.688 4.828 1.00 0.00 H new ATOM 0 HB2 ALA A 15 11.173 2.073 4.155 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.292 0.621 4.685 1.00 0.00 H new ATOM 286 N LYS A 16 10.202 -1.720 2.948 1.00 0.00 N ATOM 287 CA LYS A 16 10.118 -3.207 2.987 1.00 0.00 C ATOM 288 C LYS A 16 10.176 -3.760 1.565 1.00 0.00 C ATOM 289 O LYS A 16 10.468 -4.918 1.341 1.00 0.00 O ATOM 290 CB LYS A 16 8.769 -3.517 3.638 1.00 0.00 C ATOM 291 CG LYS A 16 8.795 -4.932 4.217 1.00 0.00 C ATOM 292 CD LYS A 16 7.548 -5.156 5.077 1.00 0.00 C ATOM 293 CE LYS A 16 6.895 -6.488 4.699 1.00 0.00 C ATOM 294 NZ LYS A 16 5.789 -6.667 5.682 1.00 0.00 N ATOM 0 H LYS A 16 9.305 -1.235 2.985 1.00 0.00 H new ATOM 0 HA LYS A 16 10.940 -3.659 3.542 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.559 -2.794 4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.969 -3.428 2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.830 -5.665 3.411 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.694 -5.074 4.817 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.818 -5.159 6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.842 -4.339 4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.516 -6.466 3.677 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.610 -7.309 4.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.293 -7.560 5.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.181 -6.691 6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.120 -5.875 5.600 1.00 0.00 H new ATOM 308 N LYS A 17 9.905 -2.929 0.605 1.00 0.00 N ATOM 309 CA LYS A 17 9.948 -3.379 -0.815 1.00 0.00 C ATOM 310 C LYS A 17 11.375 -3.271 -1.353 1.00 0.00 C ATOM 311 O LYS A 17 11.702 -3.797 -2.399 1.00 0.00 O ATOM 312 CB LYS A 17 9.009 -2.424 -1.555 1.00 0.00 C ATOM 313 CG LYS A 17 9.249 -2.518 -3.063 1.00 0.00 C ATOM 314 CD LYS A 17 8.527 -1.364 -3.759 1.00 0.00 C ATOM 315 CE LYS A 17 9.459 -0.724 -4.790 1.00 0.00 C ATOM 316 NZ LYS A 17 8.594 -0.450 -5.972 1.00 0.00 N ATOM 0 H LYS A 17 9.653 -1.950 0.740 1.00 0.00 H new ATOM 0 HA LYS A 17 9.645 -4.419 -0.937 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.972 -2.671 -1.327 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.175 -1.402 -1.215 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.317 -2.476 -3.277 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.885 -3.473 -3.443 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.623 -1.729 -4.247 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.215 -0.621 -3.025 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.903 0.194 -4.405 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.281 -1.392 -5.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.162 -0.010 -6.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.190 -1.343 -6.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.825 0.194 -5.698 1.00 0.00 H new ATOM 330 N PHE A 18 12.225 -2.594 -0.638 1.00 0.00 N ATOM 331 CA PHE A 18 13.639 -2.442 -1.091 1.00 0.00 C ATOM 332 C PHE A 18 14.198 -3.792 -1.547 1.00 0.00 C ATOM 333 O PHE A 18 15.072 -3.852 -2.390 1.00 0.00 O ATOM 334 CB PHE A 18 14.393 -1.936 0.140 1.00 0.00 C ATOM 335 CG PHE A 18 15.881 -2.076 -0.081 1.00 0.00 C ATOM 336 CD1 PHE A 18 16.536 -1.248 -1.002 1.00 0.00 C ATOM 337 CD2 PHE A 18 16.608 -3.033 0.638 1.00 0.00 C ATOM 338 CE1 PHE A 18 17.916 -1.378 -1.204 1.00 0.00 C ATOM 339 CE2 PHE A 18 17.987 -3.163 0.435 1.00 0.00 C ATOM 340 CZ PHE A 18 18.641 -2.335 -0.485 1.00 0.00 C ATOM 0 H PHE A 18 12.003 -2.136 0.246 1.00 0.00 H new ATOM 0 HA PHE A 18 13.732 -1.761 -1.937 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.140 -0.893 0.330 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.092 -2.502 1.021 1.00 0.00 H new ATOM 0 HD1 PHE A 18 15.977 -0.509 -1.557 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.105 -3.671 1.349 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.420 -0.740 -1.914 1.00 0.00 H new ATOM 0 HE2 PHE A 18 18.547 -3.903 0.988 1.00 0.00 H new ATOM 0 HZ PHE A 18 19.705 -2.435 -0.640 1.00 0.00 H new HETATM 350 N NH2 A 19 13.726 -4.891 -1.023 1.00 0.00 N TER 353 NH2 A 19