USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 164 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 1 PHE N :NH3+ -127:sc= 0.135 (180deg=-0.734) USER MOD Set 1.2: A 2 ASN : amide:sc= 0.236 K(o=0.37,f=-4.5!) USER MOD Single : A 14 ASN : amide:sc= -0.272 X(o=-0.27,f=-0.27) USER MOD Single : A 15 HIS : no HD1:sc= -1.45 K(o=-1.4,f=-5.2) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0613 (180deg=-0.325) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.902 -4.933 18.230 1.00 0.00 N ATOM 2 CA PHE A 1 -8.832 -4.042 17.700 1.00 0.00 C ATOM 3 C PHE A 1 -8.338 -4.605 16.377 1.00 0.00 C ATOM 4 O PHE A 1 -8.438 -3.948 15.363 1.00 0.00 O ATOM 5 CB PHE A 1 -7.659 -3.967 18.692 1.00 0.00 C ATOM 6 CG PHE A 1 -6.598 -2.993 18.152 1.00 0.00 C ATOM 7 CD1 PHE A 1 -6.905 -1.655 17.976 1.00 0.00 C ATOM 8 CD2 PHE A 1 -5.329 -3.441 17.831 1.00 0.00 C ATOM 9 CE1 PHE A 1 -5.960 -0.780 17.490 1.00 0.00 C ATOM 10 CE2 PHE A 1 -4.384 -2.565 17.344 1.00 0.00 C ATOM 11 CZ PHE A 1 -4.702 -1.234 17.174 1.00 0.00 C ATOM 0 H1 PHE A 1 -10.749 -4.369 18.444 1.00 0.00 H new ATOM 0 H2 PHE A 1 -10.137 -5.655 17.519 1.00 0.00 H new ATOM 0 H3 PHE A 1 -9.568 -5.398 19.098 1.00 0.00 H new ATOM 0 HA PHE A 1 -9.235 -3.039 17.558 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -8.013 -3.633 19.667 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -7.223 -4.956 18.833 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -7.893 -1.295 18.222 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -5.078 -4.483 17.963 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -6.207 0.263 17.357 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.395 -2.920 17.096 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.961 -0.547 16.792 1.00 0.00 H new ATOM 23 N ASN A 2 -7.814 -5.802 16.421 1.00 0.00 N ATOM 24 CA ASN A 2 -7.300 -6.449 15.171 1.00 0.00 C ATOM 25 C ASN A 2 -6.230 -5.549 14.526 1.00 0.00 C ATOM 26 O ASN A 2 -5.534 -4.801 15.187 1.00 0.00 O ATOM 27 CB ASN A 2 -8.516 -6.680 14.212 1.00 0.00 C ATOM 28 CG ASN A 2 -9.608 -7.481 14.927 1.00 0.00 C ATOM 29 OD1 ASN A 2 -10.322 -6.975 15.770 1.00 0.00 O ATOM 30 ND2 ASN A 2 -9.771 -8.738 14.615 1.00 0.00 N ATOM 0 H ASN A 2 -7.718 -6.362 17.268 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.831 -7.408 15.389 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.915 -5.721 13.882 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.189 -7.213 13.320 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -10.494 -9.289 15.078 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -9.175 -9.169 13.908 1.00 0.00 H new ATOM 37 N TRP A 3 -6.156 -5.670 13.236 1.00 0.00 N ATOM 38 CA TRP A 3 -5.197 -4.901 12.383 1.00 0.00 C ATOM 39 C TRP A 3 -5.703 -3.476 12.136 1.00 0.00 C ATOM 40 O TRP A 3 -5.208 -2.804 11.251 1.00 0.00 O ATOM 41 CB TRP A 3 -4.998 -5.654 11.007 1.00 0.00 C ATOM 42 CG TRP A 3 -5.801 -6.965 10.995 1.00 0.00 C ATOM 43 CD1 TRP A 3 -5.293 -8.229 11.081 1.00 0.00 C ATOM 44 CD2 TRP A 3 -7.160 -7.050 10.931 1.00 0.00 C ATOM 45 NE1 TRP A 3 -6.353 -9.002 11.065 1.00 0.00 N ATOM 46 CE2 TRP A 3 -7.518 -8.394 10.979 1.00 0.00 C ATOM 47 CE3 TRP A 3 -8.143 -6.062 10.850 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -8.859 -8.754 10.949 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -9.485 -6.425 10.820 1.00 0.00 C ATOM 50 CH2 TRP A 3 -9.841 -7.771 10.871 1.00 0.00 C ATOM 0 H TRP A 3 -6.752 -6.304 12.705 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.242 -4.833 12.904 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.320 -5.015 10.185 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.940 -5.866 10.850 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.256 -8.525 11.147 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.279 -10.018 11.116 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.862 -5.020 10.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.140 -9.796 10.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.250 -5.665 10.757 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.883 -8.053 10.850 1.00 0.00 H new ATOM 61 N ARG A 4 -6.669 -3.053 12.921 1.00 0.00 N ATOM 62 CA ARG A 4 -7.217 -1.670 12.753 1.00 0.00 C ATOM 63 C ARG A 4 -6.071 -0.653 12.812 1.00 0.00 C ATOM 64 O ARG A 4 -6.106 0.370 12.162 1.00 0.00 O ATOM 65 CB ARG A 4 -8.226 -1.359 13.868 1.00 0.00 C ATOM 66 CG ARG A 4 -9.575 -2.041 13.534 1.00 0.00 C ATOM 67 CD ARG A 4 -10.599 -1.742 14.645 1.00 0.00 C ATOM 68 NE ARG A 4 -11.879 -2.433 14.289 1.00 0.00 N ATOM 69 CZ ARG A 4 -12.178 -3.633 14.725 1.00 0.00 C ATOM 70 NH1 ARG A 4 -11.364 -4.292 15.505 1.00 0.00 N ATOM 71 NH2 ARG A 4 -13.319 -4.147 14.355 1.00 0.00 N ATOM 0 H ARG A 4 -7.098 -3.603 13.665 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.719 -1.606 11.788 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.850 -1.718 14.826 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.362 -0.282 13.962 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.948 -1.680 12.576 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.435 -3.117 13.436 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.230 -2.094 15.608 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.758 -0.668 14.738 1.00 0.00 H new ATOM 0 HE ARG A 4 -12.544 -1.952 13.684 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.477 -3.874 15.786 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.615 -5.224 15.833 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.944 -3.618 13.747 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.586 -5.078 14.674 1.00 0.00 H new ATOM 85 N CYS A 5 -5.085 -0.991 13.607 1.00 0.00 N ATOM 86 CA CYS A 5 -3.875 -0.124 13.788 1.00 0.00 C ATOM 87 C CYS A 5 -3.386 0.450 12.453 1.00 0.00 C ATOM 88 O CYS A 5 -3.078 1.619 12.331 1.00 0.00 O ATOM 89 CB CYS A 5 -2.740 -0.943 14.392 1.00 0.00 C ATOM 90 SG CYS A 5 -1.292 -0.011 14.947 1.00 0.00 S ATOM 0 H CYS A 5 -5.067 -1.853 14.152 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.159 0.696 14.447 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.134 -1.501 15.241 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.414 -1.675 13.653 1.00 0.00 H new ATOM 95 N CYS A 6 -3.343 -0.436 11.493 1.00 0.00 N ATOM 96 CA CYS A 6 -2.891 -0.073 10.120 1.00 0.00 C ATOM 97 C CYS A 6 -3.776 1.023 9.505 1.00 0.00 C ATOM 98 O CYS A 6 -3.258 1.987 8.973 1.00 0.00 O ATOM 99 CB CYS A 6 -2.927 -1.327 9.260 1.00 0.00 C ATOM 100 SG CYS A 6 -1.904 -1.279 7.771 1.00 0.00 S ATOM 0 H CYS A 6 -3.608 -1.415 11.607 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.878 0.325 10.170 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.611 -2.174 9.870 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.959 -1.514 8.965 1.00 0.00 H new ATOM 105 N LEU A 7 -5.075 0.856 9.592 1.00 0.00 N ATOM 106 CA LEU A 7 -5.992 1.889 9.014 1.00 0.00 C ATOM 107 C LEU A 7 -6.186 3.083 9.970 1.00 0.00 C ATOM 108 O LEU A 7 -6.879 4.024 9.635 1.00 0.00 O ATOM 109 CB LEU A 7 -7.361 1.195 8.649 1.00 0.00 C ATOM 110 CG LEU A 7 -8.052 0.425 9.806 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.722 1.388 10.810 1.00 0.00 C ATOM 112 CD2 LEU A 7 -9.133 -0.505 9.216 1.00 0.00 C ATOM 0 H LEU A 7 -5.535 0.059 10.033 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.547 2.304 8.110 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.048 1.958 8.283 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.188 0.501 7.827 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.289 -0.147 10.334 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.195 0.813 11.606 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.968 2.049 11.239 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.476 1.984 10.295 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.624 -1.050 10.022 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.871 0.090 8.679 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.669 -1.213 8.530 1.00 0.00 H new ATOM 124 N ILE A 8 -5.569 3.011 11.131 1.00 0.00 N ATOM 125 CA ILE A 8 -5.671 4.121 12.138 1.00 0.00 C ATOM 126 C ILE A 8 -4.368 4.922 11.925 1.00 0.00 C ATOM 127 O ILE A 8 -3.328 4.318 11.757 1.00 0.00 O ATOM 128 CB ILE A 8 -5.698 3.583 13.609 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.023 2.813 13.867 1.00 0.00 C ATOM 130 CG2 ILE A 8 -5.648 4.806 14.572 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.976 2.078 15.220 1.00 0.00 C ATOM 0 H ILE A 8 -4.994 2.222 11.426 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.586 4.698 12.004 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.852 2.916 13.772 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.861 3.510 13.856 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.194 2.096 13.064 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.666 4.457 15.604 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.733 5.371 14.396 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.511 5.447 14.391 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.914 1.546 15.378 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.151 1.365 15.219 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.829 2.801 16.022 1.00 0.00 H new ATOM 143 N PRO A 9 -4.427 6.233 11.931 1.00 0.00 N ATOM 144 CA PRO A 9 -3.243 7.094 11.652 1.00 0.00 C ATOM 145 C PRO A 9 -2.343 7.176 12.891 1.00 0.00 C ATOM 146 O PRO A 9 -1.134 7.076 12.803 1.00 0.00 O ATOM 147 CB PRO A 9 -3.830 8.435 11.258 1.00 0.00 C ATOM 148 CG PRO A 9 -5.188 8.492 11.989 1.00 0.00 C ATOM 149 CD PRO A 9 -5.643 7.055 12.209 1.00 0.00 C ATOM 0 HA PRO A 9 -2.602 6.706 10.860 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.181 9.257 11.561 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.957 8.511 10.178 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.091 9.015 12.941 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.921 9.041 11.397 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.001 6.903 13.227 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.462 6.791 11.540 1.00 0.00 H new ATOM 157 N ALA A 10 -2.990 7.359 14.012 1.00 0.00 N ATOM 158 CA ALA A 10 -2.270 7.465 15.316 1.00 0.00 C ATOM 159 C ALA A 10 -1.616 6.140 15.738 1.00 0.00 C ATOM 160 O ALA A 10 -0.826 6.125 16.662 1.00 0.00 O ATOM 161 CB ALA A 10 -3.276 7.913 16.383 1.00 0.00 C ATOM 0 H ALA A 10 -4.004 7.441 14.080 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.464 8.190 15.206 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.772 7.997 17.346 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.693 8.881 16.106 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.079 7.179 16.457 1.00 0.00 H new ATOM 167 N CYS A 11 -1.960 5.074 15.054 1.00 0.00 N ATOM 168 CA CYS A 11 -1.381 3.735 15.389 1.00 0.00 C ATOM 169 C CYS A 11 -0.441 3.249 14.292 1.00 0.00 C ATOM 170 O CYS A 11 0.618 2.733 14.588 1.00 0.00 O ATOM 171 CB CYS A 11 -2.493 2.714 15.547 1.00 0.00 C ATOM 172 SG CYS A 11 -2.036 1.182 16.398 1.00 0.00 S ATOM 0 H CYS A 11 -2.619 5.075 14.276 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.824 3.842 16.320 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.314 3.180 16.092 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.871 2.459 14.557 1.00 0.00 H new ATOM 177 N ARG A 12 -0.851 3.425 13.059 1.00 0.00 N ATOM 178 CA ARG A 12 0.010 2.970 11.916 1.00 0.00 C ATOM 179 C ARG A 12 1.375 3.659 11.981 1.00 0.00 C ATOM 180 O ARG A 12 2.391 3.073 11.675 1.00 0.00 O ATOM 181 CB ARG A 12 -0.639 3.326 10.552 1.00 0.00 C ATOM 182 CG ARG A 12 -0.596 4.863 10.324 1.00 0.00 C ATOM 183 CD ARG A 12 -1.140 5.254 8.969 1.00 0.00 C ATOM 184 NE ARG A 12 -2.584 4.869 8.890 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.441 5.546 8.166 1.00 0.00 C ATOM 186 NH1 ARG A 12 -3.068 6.591 7.477 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.677 5.139 8.155 1.00 0.00 N ATOM 0 H ARG A 12 -1.735 3.859 12.794 1.00 0.00 H new ATOM 0 HA ARG A 12 0.120 1.889 11.999 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.112 2.816 9.746 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.671 2.976 10.529 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.174 5.361 11.103 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.432 5.214 10.416 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.028 6.327 8.815 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.575 4.758 8.180 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.910 4.057 9.414 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.094 6.894 7.496 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.751 7.105 6.920 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.949 4.319 8.698 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.374 5.640 7.604 1.00 0.00 H new ATOM 201 N ARG A 13 1.330 4.902 12.384 1.00 0.00 N ATOM 202 CA ARG A 13 2.572 5.705 12.493 1.00 0.00 C ATOM 203 C ARG A 13 3.346 5.266 13.739 1.00 0.00 C ATOM 204 O ARG A 13 4.547 5.080 13.702 1.00 0.00 O ATOM 205 CB ARG A 13 2.176 7.193 12.581 1.00 0.00 C ATOM 206 CG ARG A 13 3.438 8.081 12.619 1.00 0.00 C ATOM 207 CD ARG A 13 3.014 9.562 12.677 1.00 0.00 C ATOM 208 NE ARG A 13 4.246 10.412 12.709 1.00 0.00 N ATOM 209 CZ ARG A 13 4.937 10.673 11.624 1.00 0.00 C ATOM 210 NH1 ARG A 13 4.569 10.195 10.466 1.00 0.00 N ATOM 211 NH2 ARG A 13 5.998 11.424 11.741 1.00 0.00 N ATOM 0 H ARG A 13 0.475 5.395 12.643 1.00 0.00 H new ATOM 0 HA ARG A 13 3.213 5.556 11.624 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.558 7.463 11.725 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.575 7.364 13.474 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.047 7.831 13.487 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.051 7.900 11.736 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.403 9.814 11.810 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.404 9.746 13.562 1.00 0.00 H new ATOM 0 HE ARG A 13 4.557 10.799 13.600 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.736 9.611 10.397 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.115 10.406 9.631 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.267 11.788 12.655 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.558 11.647 10.918 1.00 0.00 H new ATOM 225 N ASN A 14 2.602 5.113 14.806 1.00 0.00 N ATOM 226 CA ASN A 14 3.183 4.689 16.115 1.00 0.00 C ATOM 227 C ASN A 14 3.512 3.181 16.128 1.00 0.00 C ATOM 228 O ASN A 14 3.996 2.672 17.120 1.00 0.00 O ATOM 229 CB ASN A 14 2.154 5.045 17.208 1.00 0.00 C ATOM 230 CG ASN A 14 2.717 4.747 18.604 1.00 0.00 C ATOM 231 OD1 ASN A 14 2.305 3.820 19.270 1.00 0.00 O ATOM 232 ND2 ASN A 14 3.661 5.512 19.080 1.00 0.00 N ATOM 0 H ASN A 14 1.594 5.268 14.824 1.00 0.00 H new ATOM 0 HA ASN A 14 4.126 5.206 16.293 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.890 6.100 17.135 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.238 4.475 17.051 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.047 5.329 20.006 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.012 6.293 18.526 1.00 0.00 H new ATOM 239 N HIS A 15 3.247 2.510 15.032 1.00 0.00 N ATOM 240 CA HIS A 15 3.530 1.045 14.952 1.00 0.00 C ATOM 241 C HIS A 15 3.992 0.682 13.531 1.00 0.00 C ATOM 242 O HIS A 15 5.176 0.517 13.315 1.00 0.00 O ATOM 243 CB HIS A 15 2.229 0.293 15.347 1.00 0.00 C ATOM 244 CG HIS A 15 2.517 -1.190 15.601 1.00 0.00 C ATOM 245 ND1 HIS A 15 3.226 -1.975 14.857 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.100 -1.992 16.647 1.00 0.00 C ATOM 247 CE1 HIS A 15 3.253 -3.159 15.383 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.566 -3.215 16.496 1.00 0.00 N ATOM 0 H HIS A 15 2.845 2.917 14.187 1.00 0.00 H new ATOM 0 HA HIS A 15 4.332 0.758 15.632 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.800 0.744 16.242 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.489 0.394 14.553 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.482 -1.663 17.469 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.779 -3.999 14.954 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.424 -4.020 17.106 1.00 0.00 H new ATOM 256 N LYS A 16 3.045 0.578 12.625 1.00 0.00 N ATOM 257 CA LYS A 16 3.289 0.230 11.179 1.00 0.00 C ATOM 258 C LYS A 16 3.643 -1.256 10.981 1.00 0.00 C ATOM 259 O LYS A 16 3.202 -1.866 10.027 1.00 0.00 O ATOM 260 CB LYS A 16 4.446 1.105 10.610 1.00 0.00 C ATOM 261 CG LYS A 16 4.383 1.108 9.065 1.00 0.00 C ATOM 262 CD LYS A 16 5.450 2.062 8.467 1.00 0.00 C ATOM 263 CE LYS A 16 5.230 3.523 8.935 1.00 0.00 C ATOM 264 NZ LYS A 16 3.835 3.962 8.644 1.00 0.00 N ATOM 0 H LYS A 16 2.059 0.728 12.841 1.00 0.00 H new ATOM 0 HA LYS A 16 2.360 0.428 10.645 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.365 2.124 10.989 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.408 0.716 10.944 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.542 0.097 8.689 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.390 1.417 8.739 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.445 1.729 8.764 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.411 2.017 7.379 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.426 3.602 10.004 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.937 4.182 8.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.765 4.994 8.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.586 3.702 7.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.180 3.497 9.304 1.00 0.00 H new ATOM 278 N LYS A 17 4.426 -1.788 11.885 1.00 0.00 N ATOM 279 CA LYS A 17 4.854 -3.218 11.820 1.00 0.00 C ATOM 280 C LYS A 17 3.661 -4.159 12.025 1.00 0.00 C ATOM 281 O LYS A 17 3.747 -5.335 11.726 1.00 0.00 O ATOM 282 CB LYS A 17 5.938 -3.415 12.909 1.00 0.00 C ATOM 283 CG LYS A 17 6.484 -4.867 12.917 1.00 0.00 C ATOM 284 CD LYS A 17 7.602 -5.028 13.978 1.00 0.00 C ATOM 285 CE LYS A 17 7.039 -4.837 15.402 1.00 0.00 C ATOM 286 NZ LYS A 17 8.116 -5.066 16.405 1.00 0.00 N ATOM 0 H LYS A 17 4.796 -1.276 12.686 1.00 0.00 H new ATOM 0 HA LYS A 17 5.261 -3.459 10.838 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.758 -2.718 12.736 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.519 -3.178 13.887 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.673 -5.564 13.128 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.873 -5.120 11.931 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.053 -6.016 13.890 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.392 -4.300 13.794 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.636 -3.830 15.511 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.216 -5.531 15.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.732 -4.936 17.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.481 -6.035 16.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.888 -4.387 16.247 1.00 0.00 H new ATOM 300 N PHE A 18 2.579 -3.614 12.525 1.00 0.00 N ATOM 301 CA PHE A 18 1.348 -4.422 12.769 1.00 0.00 C ATOM 302 C PHE A 18 0.895 -4.958 11.398 1.00 0.00 C ATOM 303 O PHE A 18 0.306 -6.015 11.287 1.00 0.00 O ATOM 304 CB PHE A 18 0.298 -3.493 13.382 1.00 0.00 C ATOM 305 CG PHE A 18 -0.736 -4.300 14.195 1.00 0.00 C ATOM 306 CD1 PHE A 18 -1.633 -5.161 13.587 1.00 0.00 C ATOM 307 CD2 PHE A 18 -0.769 -4.172 15.573 1.00 0.00 C ATOM 308 CE1 PHE A 18 -2.541 -5.877 14.343 1.00 0.00 C ATOM 309 CE2 PHE A 18 -1.676 -4.887 16.327 1.00 0.00 C ATOM 310 CZ PHE A 18 -2.563 -5.740 15.713 1.00 0.00 C ATOM 0 H PHE A 18 2.498 -2.629 12.777 1.00 0.00 H new ATOM 0 HA PHE A 18 1.510 -5.257 13.450 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.785 -2.762 14.027 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.207 -2.936 12.593 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.623 -5.274 12.513 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.076 -3.504 16.064 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.236 -6.546 13.858 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.690 -4.777 17.401 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.274 -6.300 16.303 1.00 0.00 H new ATOM 320 N CYS A 19 1.216 -4.168 10.400 1.00 0.00 N ATOM 321 CA CYS A 19 0.879 -4.491 8.981 1.00 0.00 C ATOM 322 C CYS A 19 2.105 -4.237 8.090 1.00 0.00 C ATOM 323 O CYS A 19 3.230 -4.198 8.549 1.00 0.00 O ATOM 324 CB CYS A 19 -0.299 -3.607 8.558 1.00 0.00 C ATOM 325 SG CYS A 19 -0.120 -1.809 8.554 1.00 0.00 S ATOM 0 H CYS A 19 1.713 -3.285 10.518 1.00 0.00 H new ATOM 0 HA CYS A 19 0.600 -5.540 8.878 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.584 -3.907 7.550 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.137 -3.848 9.212 1.00 0.00 H new