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+ 180:sc= 0 (180deg=0) 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+ -123:sc= 0 (180deg=-0.0099) USER MOD Single : A 7 LYS NZ :NH3+ -111:sc= -0.522 (180deg=-1.8!) USER MOD Single : A 10 LYS NZ :NH3+ -161:sc= -0.144 (180deg=-0.358) USER MOD Single : A 13 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-2.3!) 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 3.435 -2.576 16.662 1.00 0.00 N ATOM 2 CA LYS A 1 2.545 -3.773 16.672 1.00 0.00 C ATOM 3 C LYS A 1 1.078 -3.339 16.744 1.00 0.00 C ATOM 4 O LYS A 1 0.462 -3.367 17.791 1.00 0.00 O ATOM 5 CB LYS A 1 2.938 -4.548 17.930 1.00 0.00 C ATOM 6 CG LYS A 1 2.242 -5.910 17.930 1.00 0.00 C ATOM 7 CD LYS A 1 3.034 -6.889 17.061 1.00 0.00 C ATOM 8 CE LYS A 1 3.863 -7.811 17.958 1.00 0.00 C ATOM 9 NZ LYS A 1 5.207 -7.860 17.318 1.00 0.00 N ATOM 0 H1 LYS A 1 4.428 -2.882 16.613 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.213 -1.986 15.835 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.285 -2.025 17.531 1.00 0.00 H new ATOM 0 HA LYS A 1 2.654 -4.377 15.771 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.019 -4.681 17.965 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.657 -3.984 18.820 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.166 -6.291 18.948 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.225 -5.811 17.550 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.354 -7.478 16.445 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.687 -6.342 16.381 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.923 -7.423 18.975 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.419 -8.804 18.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.835 -8.474 17.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.119 -8.239 16.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.607 -6.901 17.278 1.00 0.00 H new ATOM 25 N TRP A 2 0.517 -2.934 15.638 1.00 0.00 N ATOM 26 CA TRP A 2 -0.909 -2.495 15.640 1.00 0.00 C ATOM 27 C TRP A 2 -1.754 -3.443 14.783 1.00 0.00 C ATOM 28 O TRP A 2 -1.377 -4.571 14.528 1.00 0.00 O ATOM 29 CB TRP A 2 -0.883 -1.091 15.028 1.00 0.00 C ATOM 30 CG TRP A 2 -1.728 -0.151 15.835 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.051 -0.306 17.143 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.354 1.095 15.407 1.00 0.00 C ATOM 33 NE1 TRP A 2 -2.839 0.760 17.538 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.052 1.650 16.505 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.385 1.787 14.183 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.755 2.851 16.394 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.091 2.996 14.068 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.775 3.526 15.171 1.00 0.00 C ATOM 0 H TRP A 2 0.984 -2.888 14.732 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.347 -2.499 16.638 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.143 -0.724 14.988 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.249 -1.128 14.002 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.743 -1.127 17.773 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.217 0.874 18.479 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.863 1.387 13.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.279 3.255 17.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.107 3.520 13.124 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.317 4.455 15.075 1.00 0.00 H new ATOM 49 N LYS A 3 -2.893 -2.993 14.332 1.00 0.00 N ATOM 50 CA LYS A 3 -3.757 -3.868 13.489 1.00 0.00 C ATOM 51 C LYS A 3 -3.112 -4.086 12.118 1.00 0.00 C ATOM 52 O LYS A 3 -3.619 -4.815 11.290 1.00 0.00 O ATOM 53 CB LYS A 3 -5.076 -3.106 13.349 1.00 0.00 C ATOM 54 CG LYS A 3 -6.189 -3.867 14.072 1.00 0.00 C ATOM 55 CD LYS A 3 -5.938 -3.831 15.581 1.00 0.00 C ATOM 56 CE LYS A 3 -7.015 -2.978 16.256 1.00 0.00 C ATOM 57 NZ LYS A 3 -6.889 -3.277 17.710 1.00 0.00 N ATOM 0 H LYS A 3 -3.262 -2.059 14.510 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.902 -4.854 13.930 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.975 -2.105 13.768 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.328 -2.987 12.295 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.157 -3.421 13.843 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.224 -4.899 13.723 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.952 -4.842 15.987 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.950 -3.419 15.787 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.861 -1.918 16.056 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.008 -3.231 15.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.596 -2.728 18.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.047 -4.292 17.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.936 -3.019 18.036 1.00 0.00 H new ATOM 71 N LEU A 4 -1.995 -3.457 11.873 1.00 0.00 N ATOM 72 CA LEU A 4 -1.317 -3.623 10.558 1.00 0.00 C ATOM 73 C LEU A 4 -1.047 -5.102 10.285 1.00 0.00 C ATOM 74 O LEU A 4 -0.815 -5.508 9.164 1.00 0.00 O ATOM 75 CB LEU A 4 -0.004 -2.842 10.685 1.00 0.00 C ATOM 76 CG LEU A 4 1.037 -3.688 11.425 1.00 0.00 C ATOM 77 CD1 LEU A 4 2.031 -4.272 10.419 1.00 0.00 C ATOM 78 CD2 LEU A 4 1.787 -2.812 12.431 1.00 0.00 C ATOM 0 H LEU A 4 -1.523 -2.834 12.529 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.925 -3.258 9.730 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.368 -2.576 9.696 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.176 -1.909 11.222 1.00 0.00 H new ATOM 0 HG LEU A 4 0.535 -4.499 11.952 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.771 -4.874 10.946 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.499 -4.898 9.703 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.532 -3.461 9.890 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.527 -3.415 12.957 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.288 -2.000 11.904 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.080 -2.397 13.150 1.00 0.00 H new ATOM 90 N PHE A 5 -1.074 -5.906 11.306 1.00 0.00 N ATOM 91 CA PHE A 5 -0.816 -7.360 11.110 1.00 0.00 C ATOM 92 C PHE A 5 -2.077 -8.048 10.597 1.00 0.00 C ATOM 93 O PHE A 5 -2.027 -9.091 9.976 1.00 0.00 O ATOM 94 CB PHE A 5 -0.422 -7.893 12.486 1.00 0.00 C ATOM 95 CG PHE A 5 0.758 -8.821 12.336 1.00 0.00 C ATOM 96 CD1 PHE A 5 0.566 -10.117 11.843 1.00 0.00 C ATOM 97 CD2 PHE A 5 2.042 -8.384 12.678 1.00 0.00 C ATOM 98 CE1 PHE A 5 1.659 -10.978 11.695 1.00 0.00 C ATOM 99 CE2 PHE A 5 3.136 -9.245 12.529 1.00 0.00 C ATOM 100 CZ PHE A 5 2.945 -10.542 12.037 1.00 0.00 C ATOM 0 H PHE A 5 -1.263 -5.623 12.267 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.033 -7.546 10.375 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.169 -7.067 13.151 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.261 -8.421 12.939 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.426 -10.452 11.577 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.189 -7.383 13.057 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.511 -11.979 11.317 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.128 -8.909 12.794 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.789 -11.206 11.921 1.00 0.00 H new ATOM 110 N LYS A 6 -3.203 -7.455 10.841 1.00 0.00 N ATOM 111 CA LYS A 6 -4.480 -8.041 10.360 1.00 0.00 C ATOM 112 C LYS A 6 -4.833 -7.445 8.994 1.00 0.00 C ATOM 113 O LYS A 6 -5.859 -7.744 8.416 1.00 0.00 O ATOM 114 CB LYS A 6 -5.510 -7.635 11.413 1.00 0.00 C ATOM 115 CG LYS A 6 -6.831 -8.343 11.130 1.00 0.00 C ATOM 116 CD LYS A 6 -6.967 -9.558 12.051 1.00 0.00 C ATOM 117 CE LYS A 6 -7.196 -10.814 11.208 1.00 0.00 C ATOM 118 NZ LYS A 6 -8.633 -10.761 10.824 1.00 0.00 N ATOM 0 H LYS A 6 -3.297 -6.581 11.358 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.434 -9.123 10.235 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.151 -7.896 12.408 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.654 -6.555 11.399 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.664 -7.658 11.289 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.871 -8.658 10.087 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.067 -9.672 12.656 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.798 -9.414 12.741 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.552 -10.822 10.329 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.972 -11.717 11.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.110 -11.627 11.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.081 -9.934 11.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.713 -10.685 9.790 1.00 0.00 H new ATOM 132 N LYS A 7 -3.978 -6.599 8.478 1.00 0.00 N ATOM 133 CA LYS A 7 -4.240 -5.970 7.153 1.00 0.00 C ATOM 134 C LYS A 7 -2.945 -5.906 6.345 1.00 0.00 C ATOM 135 O LYS A 7 -2.691 -4.961 5.626 1.00 0.00 O ATOM 136 CB LYS A 7 -4.729 -4.567 7.480 1.00 0.00 C ATOM 137 CG LYS A 7 -3.672 -3.843 8.315 1.00 0.00 C ATOM 138 CD LYS A 7 -4.176 -2.445 8.676 1.00 0.00 C ATOM 139 CE LYS A 7 -5.299 -2.560 9.711 1.00 0.00 C ATOM 140 NZ LYS A 7 -6.563 -2.444 8.929 1.00 0.00 N ATOM 0 H LYS A 7 -3.104 -6.317 8.923 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.964 -6.529 6.560 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.924 -4.014 6.561 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.670 -4.616 8.028 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.459 -4.409 9.221 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.739 -3.772 7.757 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.359 -1.844 9.075 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.540 -1.936 7.783 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.250 -3.511 10.242 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.226 -1.772 10.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.031 -1.544 9.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.346 -2.474 7.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.195 -3.234 9.171 1.00 0.00 H new ATOM 154 N ILE A 8 -2.126 -6.907 6.470 1.00 0.00 N ATOM 155 CA ILE A 8 -0.836 -6.923 5.722 1.00 0.00 C ATOM 156 C ILE A 8 -1.037 -6.489 4.263 1.00 0.00 C ATOM 157 O ILE A 8 -0.304 -5.655 3.770 1.00 0.00 O ATOM 158 CB ILE A 8 -0.350 -8.370 5.795 1.00 0.00 C ATOM 159 CG1 ILE A 8 0.017 -8.705 7.242 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.881 -8.537 4.905 1.00 0.00 C ATOM 161 CD1 ILE A 8 -0.035 -10.220 7.442 1.00 0.00 C ATOM 0 H ILE A 8 -2.292 -7.722 7.061 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.114 -6.227 6.149 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.138 -9.040 5.453 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.015 -8.331 7.472 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.673 -8.213 7.927 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.229 -9.569 4.956 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.621 -8.292 3.875 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.672 -7.870 5.249 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.226 -10.460 8.473 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.041 -10.581 7.229 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.673 -10.701 6.767 1.00 0.00 H new ATOM 173 N PRO A 9 -2.021 -7.060 3.610 1.00 0.00 N ATOM 174 CA PRO A 9 -2.288 -6.695 2.195 1.00 0.00 C ATOM 175 C PRO A 9 -2.806 -5.260 2.097 1.00 0.00 C ATOM 176 O PRO A 9 -3.995 -5.019 2.029 1.00 0.00 O ATOM 177 CB PRO A 9 -3.349 -7.702 1.755 1.00 0.00 C ATOM 178 CG PRO A 9 -4.015 -8.135 3.020 1.00 0.00 C ATOM 179 CD PRO A 9 -2.968 -8.074 4.101 1.00 0.00 C ATOM 0 HA PRO A 9 -1.397 -6.730 1.568 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.063 -7.249 1.068 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.899 -8.548 1.235 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.856 -7.483 3.258 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.413 -9.145 2.922 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.399 -7.789 5.061 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.483 -9.040 4.244 1.00 0.00 H new ATOM 187 N LYS A 10 -1.916 -4.302 2.081 1.00 0.00 N ATOM 188 CA LYS A 10 -2.354 -2.880 1.977 1.00 0.00 C ATOM 189 C LYS A 10 -3.361 -2.734 0.835 1.00 0.00 C ATOM 190 O LYS A 10 -4.149 -1.808 0.802 1.00 0.00 O ATOM 191 CB LYS A 10 -1.077 -2.092 1.675 1.00 0.00 C ATOM 192 CG LYS A 10 -1.208 -0.674 2.235 1.00 0.00 C ATOM 193 CD LYS A 10 0.128 -0.240 2.841 1.00 0.00 C ATOM 194 CE LYS A 10 0.555 -1.245 3.914 1.00 0.00 C ATOM 195 NZ LYS A 10 1.836 -1.818 3.415 1.00 0.00 N ATOM 0 H LYS A 10 -0.907 -4.443 2.135 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.841 -2.524 2.885 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.215 -2.591 2.118 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.905 -2.055 0.599 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.502 0.015 1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.991 -0.642 2.993 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.889 -0.178 2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.035 0.755 3.276 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.690 -0.758 4.880 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.198 -2.021 4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.028 -2.716 3.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.765 -1.988 2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.611 -1.150 3.602 1.00 0.00 H new ATOM 209 N PHE A 11 -3.349 -3.650 -0.096 1.00 0.00 N ATOM 210 CA PHE A 11 -4.311 -3.574 -1.226 1.00 0.00 C ATOM 211 C PHE A 11 -5.709 -3.312 -0.679 1.00 0.00 C ATOM 212 O PHE A 11 -6.522 -2.653 -1.296 1.00 0.00 O ATOM 213 CB PHE A 11 -4.246 -4.945 -1.895 1.00 0.00 C ATOM 214 CG PHE A 11 -5.174 -4.961 -3.085 1.00 0.00 C ATOM 215 CD1 PHE A 11 -5.207 -3.868 -3.959 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.001 -6.067 -3.315 1.00 0.00 C ATOM 217 CE1 PHE A 11 -6.067 -3.880 -5.062 1.00 0.00 C ATOM 218 CE2 PHE A 11 -6.862 -6.078 -4.419 1.00 0.00 C ATOM 219 CZ PHE A 11 -6.894 -4.986 -5.293 1.00 0.00 C ATOM 0 H PHE A 11 -2.713 -4.447 -0.120 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.077 -2.774 -1.928 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.225 -5.160 -2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.531 -5.723 -1.186 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.568 -3.015 -3.782 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.975 -6.911 -2.641 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.093 -3.036 -5.736 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.502 -6.930 -4.596 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.557 -4.996 -6.146 1.00 0.00 H new ATOM 229 N LEU A 12 -5.988 -3.821 0.487 1.00 0.00 N ATOM 230 CA LEU A 12 -7.330 -3.599 1.092 1.00 0.00 C ATOM 231 C LEU A 12 -7.615 -2.099 1.159 1.00 0.00 C ATOM 232 O LEU A 12 -8.746 -1.674 1.281 1.00 0.00 O ATOM 233 CB LEU A 12 -7.240 -4.198 2.497 1.00 0.00 C ATOM 234 CG LEU A 12 -8.308 -5.282 2.659 1.00 0.00 C ATOM 235 CD1 LEU A 12 -7.744 -6.630 2.206 1.00 0.00 C ATOM 236 CD2 LEU A 12 -8.721 -5.372 4.130 1.00 0.00 C ATOM 0 H LEU A 12 -5.345 -4.381 1.047 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.133 -4.057 0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.249 -4.622 2.661 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.381 -3.419 3.246 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.176 -5.030 2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.506 -7.401 2.322 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.448 -6.567 1.159 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.876 -6.884 2.814 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.482 -6.144 4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.852 -5.624 4.737 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.124 -4.413 4.454 1.00 0.00 H new ATOM 248 N HIS A 13 -6.590 -1.293 1.072 1.00 0.00 N ATOM 249 CA HIS A 13 -6.794 0.181 1.121 1.00 0.00 C ATOM 250 C HIS A 13 -7.965 0.572 0.217 1.00 0.00 C ATOM 251 O HIS A 13 -8.740 1.451 0.535 1.00 0.00 O ATOM 252 CB HIS A 13 -5.485 0.776 0.602 1.00 0.00 C ATOM 253 CG HIS A 13 -5.699 2.218 0.232 1.00 0.00 C ATOM 254 ND1 HIS A 13 -6.253 3.132 1.113 1.00 0.00 N ATOM 255 CD2 HIS A 13 -5.439 2.918 -0.921 1.00 0.00 C ATOM 256 CE1 HIS A 13 -6.308 4.320 0.483 1.00 0.00 C ATOM 257 NE2 HIS A 13 -5.825 4.245 -0.759 1.00 0.00 N ATOM 0 H HIS A 13 -5.621 -1.594 0.969 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.031 0.540 2.123 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.710 0.697 1.364 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.137 0.215 -0.265 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.002 2.502 -1.817 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.696 5.224 0.928 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.754 4.999 -1.443 1.00 0.00 H new ATOM 265 N SER A 14 -8.107 -0.080 -0.904 1.00 0.00 N ATOM 266 CA SER A 14 -9.237 0.254 -1.817 1.00 0.00 C ATOM 267 C SER A 14 -10.561 0.078 -1.080 1.00 0.00 C ATOM 268 O SER A 14 -11.594 0.558 -1.503 1.00 0.00 O ATOM 269 CB SER A 14 -9.128 -0.737 -2.973 1.00 0.00 C ATOM 270 OG SER A 14 -10.399 -0.869 -3.597 1.00 0.00 O ATOM 0 H SER A 14 -7.492 -0.827 -1.227 1.00 0.00 H new ATOM 0 HA SER A 14 -9.197 1.285 -2.170 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.389 -0.391 -3.696 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.787 -1.705 -2.607 1.00 0.00 H new ATOM 0 HG SER A 14 -10.334 -1.503 -4.341 1.00 0.00 H new ATOM 276 N ALA A 15 -10.530 -0.608 0.023 1.00 0.00 N ATOM 277 CA ALA A 15 -11.773 -0.827 0.810 1.00 0.00 C ATOM 278 C ALA A 15 -12.225 0.486 1.455 1.00 0.00 C ATOM 279 O ALA A 15 -13.287 0.569 2.039 1.00 0.00 O ATOM 280 CB ALA A 15 -11.382 -1.849 1.876 1.00 0.00 C ATOM 0 H ALA A 15 -9.690 -1.031 0.418 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.603 -1.177 0.195 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.246 -2.068 2.504 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.042 -2.765 1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.579 -1.443 2.492 1.00 0.00 H new ATOM 286 N LYS A 16 -11.425 1.515 1.352 1.00 0.00 N ATOM 287 CA LYS A 16 -11.811 2.822 1.956 1.00 0.00 C ATOM 288 C LYS A 16 -13.164 3.273 1.399 1.00 0.00 C ATOM 289 O LYS A 16 -13.906 3.988 2.042 1.00 0.00 O ATOM 290 CB LYS A 16 -10.711 3.801 1.540 1.00 0.00 C ATOM 291 CG LYS A 16 -9.372 3.355 2.133 1.00 0.00 C ATOM 292 CD LYS A 16 -8.963 4.316 3.251 1.00 0.00 C ATOM 293 CE LYS A 16 -9.647 3.903 4.556 1.00 0.00 C ATOM 294 NZ LYS A 16 -8.729 2.903 5.171 1.00 0.00 N ATOM 0 H LYS A 16 -10.523 1.506 0.876 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.909 2.762 3.040 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.642 3.845 0.453 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.956 4.806 1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.455 2.341 2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.607 3.336 1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.880 4.305 3.376 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.243 5.336 2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.795 4.760 5.213 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.631 3.473 4.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.130 2.572 6.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.613 2.096 4.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.803 3.343 5.345 1.00 0.00 H new ATOM 308 N LYS A 17 -13.490 2.857 0.204 1.00 0.00 N ATOM 309 CA LYS A 17 -14.794 3.258 -0.396 1.00 0.00 C ATOM 310 C LYS A 17 -15.915 2.361 0.135 1.00 0.00 C ATOM 311 O LYS A 17 -17.078 2.569 -0.147 1.00 0.00 O ATOM 312 CB LYS A 17 -14.616 3.064 -1.903 1.00 0.00 C ATOM 313 CG LYS A 17 -14.508 1.570 -2.221 1.00 0.00 C ATOM 314 CD LYS A 17 -15.729 1.129 -3.031 1.00 0.00 C ATOM 315 CE LYS A 17 -15.416 1.231 -4.527 1.00 0.00 C ATOM 316 NZ LYS A 17 -16.743 1.183 -5.201 1.00 0.00 N ATOM 0 H LYS A 17 -12.909 2.257 -0.382 1.00 0.00 H new ATOM 0 HA LYS A 17 -15.065 4.285 -0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -15.460 3.500 -2.438 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.720 3.584 -2.243 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.595 1.372 -2.783 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -14.444 0.995 -1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.998 0.104 -2.774 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -16.587 1.755 -2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -14.889 2.157 -4.758 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -14.777 0.410 -4.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -16.612 1.248 -6.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -17.218 0.288 -4.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -17.327 1.980 -4.876 1.00 0.00 H new ATOM 330 N PHE A 18 -15.574 1.362 0.903 1.00 0.00 N ATOM 331 CA PHE A 18 -16.618 0.452 1.452 1.00 0.00 C ATOM 332 C PHE A 18 -17.443 1.177 2.519 1.00 0.00 C ATOM 333 O PHE A 18 -18.653 1.243 2.434 1.00 0.00 O ATOM 334 CB PHE A 18 -15.842 -0.710 2.072 1.00 0.00 C ATOM 335 CG PHE A 18 -16.814 -1.717 2.635 1.00 0.00 C ATOM 336 CD1 PHE A 18 -17.842 -2.223 1.831 1.00 0.00 C ATOM 337 CD2 PHE A 18 -16.688 -2.142 3.962 1.00 0.00 C ATOM 338 CE1 PHE A 18 -18.745 -3.155 2.355 1.00 0.00 C ATOM 339 CE2 PHE A 18 -17.590 -3.075 4.486 1.00 0.00 C ATOM 340 CZ PHE A 18 -18.619 -3.581 3.683 1.00 0.00 C ATOM 0 H PHE A 18 -14.617 1.137 1.174 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.316 0.114 0.687 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -15.208 -1.181 1.321 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -15.184 -0.343 2.860 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.938 -1.894 0.807 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -15.895 -1.750 4.582 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -19.539 -3.546 1.735 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -17.492 -3.405 5.510 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.316 -4.300 4.088 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.832 1.728 3.532 1.00 0.00 N TER 353 NH2 A 19