USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ -173:sc= 0.118 (180deg=0.0885) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -125:sc=-0.00695 (180deg=-0.266) USER MOD Single : A 13 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-2.8!) 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 16.524 -1.904 -4.114 1.00 0.00 N ATOM 2 CA LYS A 1 15.142 -1.415 -4.393 1.00 0.00 C ATOM 3 C LYS A 1 14.120 -2.510 -4.079 1.00 0.00 C ATOM 4 O LYS A 1 13.589 -3.151 -4.964 1.00 0.00 O ATOM 5 CB LYS A 1 15.129 -1.083 -5.886 1.00 0.00 C ATOM 6 CG LYS A 1 15.239 0.432 -6.074 1.00 0.00 C ATOM 7 CD LYS A 1 15.962 0.732 -7.389 1.00 0.00 C ATOM 8 CE LYS A 1 16.253 2.232 -7.480 1.00 0.00 C ATOM 9 NZ LYS A 1 17.737 2.332 -7.553 1.00 0.00 N ATOM 0 H1 LYS A 1 17.198 -1.118 -4.217 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.571 -2.276 -3.144 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.768 -2.659 -4.787 1.00 0.00 H new ATOM 0 HA LYS A 1 14.881 -0.551 -3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.957 -1.583 -6.388 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.210 -1.451 -6.343 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.246 0.881 -6.082 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.782 0.874 -5.239 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.892 0.166 -7.442 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.349 0.418 -8.234 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.784 2.673 -8.360 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.864 2.763 -6.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.015 3.332 -7.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 18.156 1.911 -6.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 18.078 1.823 -8.393 1.00 0.00 H new ATOM 25 N TRP A 2 13.839 -2.727 -2.824 1.00 0.00 N ATOM 26 CA TRP A 2 12.850 -3.779 -2.453 1.00 0.00 C ATOM 27 C TRP A 2 11.796 -3.203 -1.505 1.00 0.00 C ATOM 28 O TRP A 2 10.912 -3.899 -1.045 1.00 0.00 O ATOM 29 CB TRP A 2 13.669 -4.864 -1.750 1.00 0.00 C ATOM 30 CG TRP A 2 14.215 -4.326 -0.467 1.00 0.00 C ATOM 31 CD1 TRP A 2 13.525 -4.234 0.693 1.00 0.00 C ATOM 32 CD2 TRP A 2 15.549 -3.808 -0.191 1.00 0.00 C ATOM 33 NE1 TRP A 2 14.349 -3.692 1.662 1.00 0.00 N ATOM 34 CE2 TRP A 2 15.608 -3.413 1.166 1.00 0.00 C ATOM 35 CE3 TRP A 2 16.703 -3.645 -0.979 1.00 0.00 C ATOM 36 CZ2 TRP A 2 16.769 -2.874 1.722 1.00 0.00 C ATOM 37 CZ3 TRP A 2 17.873 -3.103 -0.423 1.00 0.00 C ATOM 38 CH2 TRP A 2 17.906 -2.718 0.926 1.00 0.00 C ATOM 0 H TRP A 2 14.251 -2.222 -2.039 1.00 0.00 H new ATOM 0 HA TRP A 2 12.317 -4.169 -3.320 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.045 -5.736 -1.554 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.484 -5.194 -2.394 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.498 -4.535 0.838 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.062 -3.519 2.626 1.00 0.00 H new ATOM 0 HE3 TRP A 2 16.689 -3.939 -2.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 16.788 -2.579 2.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 18.753 -2.982 -1.037 1.00 0.00 H new ATOM 0 HH2 TRP A 2 18.809 -2.302 1.348 1.00 0.00 H new ATOM 49 N LYS A 3 11.879 -1.934 -1.213 1.00 0.00 N ATOM 50 CA LYS A 3 10.880 -1.314 -0.296 1.00 0.00 C ATOM 51 C LYS A 3 9.557 -1.087 -1.031 1.00 0.00 C ATOM 52 O LYS A 3 8.598 -0.598 -0.467 1.00 0.00 O ATOM 53 CB LYS A 3 11.499 0.021 0.122 1.00 0.00 C ATOM 54 CG LYS A 3 11.345 0.205 1.633 1.00 0.00 C ATOM 55 CD LYS A 3 12.429 -0.595 2.358 1.00 0.00 C ATOM 56 CE LYS A 3 13.081 0.282 3.429 1.00 0.00 C ATOM 57 NZ LYS A 3 14.309 0.824 2.787 1.00 0.00 N ATOM 0 H LYS A 3 12.594 -1.300 -1.569 1.00 0.00 H new ATOM 0 HA LYS A 3 10.660 -1.947 0.564 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.554 0.047 -0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.012 0.841 -0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.424 1.261 1.891 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.357 -0.129 1.952 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.995 -1.484 2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.180 -0.937 1.646 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.413 1.084 3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.324 -0.298 4.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.811 1.437 3.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.929 0.038 2.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.046 1.377 1.946 1.00 0.00 H new ATOM 71 N LEU A 4 9.496 -1.441 -2.286 1.00 0.00 N ATOM 72 CA LEU A 4 8.232 -1.247 -3.054 1.00 0.00 C ATOM 73 C LEU A 4 7.229 -2.349 -2.706 1.00 0.00 C ATOM 74 O LEU A 4 6.106 -2.352 -3.168 1.00 0.00 O ATOM 75 CB LEU A 4 8.642 -1.340 -4.524 1.00 0.00 C ATOM 76 CG LEU A 4 9.403 -0.076 -4.921 1.00 0.00 C ATOM 77 CD1 LEU A 4 10.818 -0.451 -5.367 1.00 0.00 C ATOM 78 CD2 LEU A 4 8.673 0.616 -6.074 1.00 0.00 C ATOM 0 H LEU A 4 10.265 -1.855 -2.812 1.00 0.00 H new ATOM 0 HA LEU A 4 7.752 -0.296 -2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.267 -2.219 -4.684 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.759 -1.458 -5.152 1.00 0.00 H new ATOM 0 HG LEU A 4 9.458 0.599 -4.067 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.361 0.451 -5.650 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.339 -0.946 -4.547 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.763 -1.125 -6.222 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.215 1.518 -6.358 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.619 -0.059 -6.928 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.664 0.883 -5.758 1.00 0.00 H new ATOM 90 N PHE A 5 7.627 -3.282 -1.891 1.00 0.00 N ATOM 91 CA PHE A 5 6.702 -4.385 -1.505 1.00 0.00 C ATOM 92 C PHE A 5 5.696 -3.889 -0.464 1.00 0.00 C ATOM 93 O PHE A 5 4.802 -4.603 -0.057 1.00 0.00 O ATOM 94 CB PHE A 5 7.611 -5.455 -0.905 1.00 0.00 C ATOM 95 CG PHE A 5 6.774 -6.497 -0.202 1.00 0.00 C ATOM 96 CD1 PHE A 5 5.750 -7.154 -0.894 1.00 0.00 C ATOM 97 CD2 PHE A 5 7.025 -6.808 1.140 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.975 -8.121 -0.243 1.00 0.00 C ATOM 99 CE2 PHE A 5 6.250 -7.775 1.791 1.00 0.00 C ATOM 100 CZ PHE A 5 5.225 -8.431 1.100 1.00 0.00 C ATOM 0 H PHE A 5 8.556 -3.330 -1.473 1.00 0.00 H new ATOM 0 HA PHE A 5 6.123 -4.761 -2.349 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.207 -5.922 -1.690 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.309 -5.001 -0.202 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.558 -6.915 -1.930 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.816 -6.302 1.673 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.184 -8.628 -0.776 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.443 -8.015 2.826 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.626 -9.177 1.602 1.00 0.00 H new ATOM 110 N LYS A 6 5.848 -2.673 -0.025 1.00 0.00 N ATOM 111 CA LYS A 6 4.919 -2.122 0.998 1.00 0.00 C ATOM 112 C LYS A 6 3.661 -1.540 0.342 1.00 0.00 C ATOM 113 O LYS A 6 2.797 -1.009 1.010 1.00 0.00 O ATOM 114 CB LYS A 6 5.720 -1.017 1.683 1.00 0.00 C ATOM 115 CG LYS A 6 5.092 -0.699 3.038 1.00 0.00 C ATOM 116 CD LYS A 6 6.047 -1.123 4.155 1.00 0.00 C ATOM 117 CE LYS A 6 6.597 0.120 4.859 1.00 0.00 C ATOM 118 NZ LYS A 6 7.489 -0.408 5.928 1.00 0.00 N ATOM 0 H LYS A 6 6.580 -2.033 -0.333 1.00 0.00 H new ATOM 0 HA LYS A 6 4.576 -2.887 1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.755 -1.332 1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.735 -0.124 1.059 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.880 0.368 3.111 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.140 -1.220 3.141 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.526 -1.758 4.871 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.866 -1.712 3.743 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.146 0.757 4.165 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.793 0.725 5.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.905 0.385 6.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.937 -1.005 6.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.248 -0.974 5.498 1.00 0.00 H new ATOM 132 N LYS A 7 3.547 -1.626 -0.957 1.00 0.00 N ATOM 133 CA LYS A 7 2.337 -1.065 -1.627 1.00 0.00 C ATOM 134 C LYS A 7 1.649 -2.130 -2.488 1.00 0.00 C ATOM 135 O LYS A 7 0.445 -2.125 -2.648 1.00 0.00 O ATOM 136 CB LYS A 7 2.856 0.079 -2.498 1.00 0.00 C ATOM 137 CG LYS A 7 3.745 -0.482 -3.610 1.00 0.00 C ATOM 138 CD LYS A 7 4.023 0.612 -4.643 1.00 0.00 C ATOM 139 CE LYS A 7 4.892 1.704 -4.013 1.00 0.00 C ATOM 140 NZ LYS A 7 4.001 2.892 -3.910 1.00 0.00 N ATOM 0 H LYS A 7 4.232 -2.056 -1.578 1.00 0.00 H new ATOM 0 HA LYS A 7 1.595 -0.724 -0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.020 0.628 -2.930 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.421 0.785 -1.889 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.682 -0.848 -3.191 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.256 -1.331 -4.087 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.527 0.187 -5.511 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.085 1.039 -4.997 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.259 1.400 -3.033 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.766 1.918 -4.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.526 3.684 -3.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.672 3.163 -4.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.182 2.661 -3.313 1.00 0.00 H new ATOM 154 N ILE A 8 2.399 -3.040 -3.045 1.00 0.00 N ATOM 155 CA ILE A 8 1.775 -4.095 -3.895 1.00 0.00 C ATOM 156 C ILE A 8 0.578 -4.721 -3.161 1.00 0.00 C ATOM 157 O ILE A 8 -0.523 -4.727 -3.674 1.00 0.00 O ATOM 158 CB ILE A 8 2.898 -5.114 -4.147 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.648 -4.726 -5.425 1.00 0.00 C ATOM 160 CG2 ILE A 8 2.315 -6.522 -4.316 1.00 0.00 C ATOM 161 CD1 ILE A 8 4.869 -3.878 -5.063 1.00 0.00 C ATOM 0 H ILE A 8 3.413 -3.100 -2.950 1.00 0.00 H new ATOM 0 HA ILE A 8 1.381 -3.709 -4.835 1.00 0.00 H new ATOM 0 HB ILE A 8 3.577 -5.112 -3.294 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.960 -5.622 -5.962 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.989 -4.168 -6.091 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.123 -7.232 -4.494 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.777 -6.804 -3.411 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.630 -6.533 -5.164 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.403 -3.602 -5.972 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.545 -2.976 -4.544 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.531 -4.451 -4.414 1.00 0.00 H new ATOM 173 N PRO A 9 0.830 -5.219 -1.977 1.00 0.00 N ATOM 174 CA PRO A 9 -0.249 -5.841 -1.166 1.00 0.00 C ATOM 175 C PRO A 9 -1.134 -4.771 -0.506 1.00 0.00 C ATOM 176 O PRO A 9 -1.874 -5.057 0.415 1.00 0.00 O ATOM 177 CB PRO A 9 0.512 -6.618 -0.099 1.00 0.00 C ATOM 178 CG PRO A 9 1.828 -5.918 0.031 1.00 0.00 C ATOM 179 CD PRO A 9 2.127 -5.263 -1.294 1.00 0.00 C ATOM 0 HA PRO A 9 -0.916 -6.461 -1.765 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.028 -6.620 0.848 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.647 -7.659 -0.391 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.789 -5.174 0.826 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.614 -6.626 0.295 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.540 -4.263 -1.159 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.858 -5.836 -1.865 1.00 0.00 H new ATOM 187 N LYS A 10 -1.065 -3.546 -0.956 1.00 0.00 N ATOM 188 CA LYS A 10 -1.900 -2.476 -0.337 1.00 0.00 C ATOM 189 C LYS A 10 -3.307 -2.460 -0.947 1.00 0.00 C ATOM 190 O LYS A 10 -3.921 -1.420 -1.076 1.00 0.00 O ATOM 191 CB LYS A 10 -1.166 -1.174 -0.655 1.00 0.00 C ATOM 192 CG LYS A 10 -1.709 -0.050 0.229 1.00 0.00 C ATOM 193 CD LYS A 10 -0.749 0.193 1.395 1.00 0.00 C ATOM 194 CE LYS A 10 -1.025 1.569 2.006 1.00 0.00 C ATOM 195 NZ LYS A 10 -0.347 2.535 1.098 1.00 0.00 N ATOM 0 H LYS A 10 -0.467 -3.241 -1.724 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.029 -2.628 0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.096 -1.298 -0.487 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.296 -0.919 -1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.826 0.862 -0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.697 -0.315 0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.873 -0.583 2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.283 0.138 1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.095 1.767 2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.631 1.637 3.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.309 3.126 1.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.183 2.014 0.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.059 3.140 0.641 1.00 0.00 H new ATOM 209 N PHE A 11 -3.826 -3.599 -1.315 1.00 0.00 N ATOM 210 CA PHE A 11 -5.195 -3.632 -1.905 1.00 0.00 C ATOM 211 C PHE A 11 -6.240 -3.414 -0.810 1.00 0.00 C ATOM 212 O PHE A 11 -7.341 -2.970 -1.067 1.00 0.00 O ATOM 213 CB PHE A 11 -5.337 -5.027 -2.514 1.00 0.00 C ATOM 214 CG PHE A 11 -6.731 -5.187 -3.072 1.00 0.00 C ATOM 215 CD1 PHE A 11 -7.245 -4.230 -3.955 1.00 0.00 C ATOM 216 CD2 PHE A 11 -7.510 -6.291 -2.705 1.00 0.00 C ATOM 217 CE1 PHE A 11 -8.537 -4.376 -4.471 1.00 0.00 C ATOM 218 CE2 PHE A 11 -8.803 -6.438 -3.221 1.00 0.00 C ATOM 219 CZ PHE A 11 -9.318 -5.480 -4.105 1.00 0.00 C ATOM 0 H PHE A 11 -3.364 -4.505 -1.233 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.343 -2.851 -2.650 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.598 -5.169 -3.303 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.146 -5.788 -1.757 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.644 -3.379 -4.238 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.113 -7.029 -2.024 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.933 -3.637 -5.152 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.404 -7.290 -2.938 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.315 -5.593 -4.503 1.00 0.00 H new ATOM 229 N LEU A 12 -5.902 -3.723 0.412 1.00 0.00 N ATOM 230 CA LEU A 12 -6.875 -3.534 1.526 1.00 0.00 C ATOM 231 C LEU A 12 -7.137 -2.042 1.746 1.00 0.00 C ATOM 232 O LEU A 12 -8.057 -1.659 2.441 1.00 0.00 O ATOM 233 CB LEU A 12 -6.195 -4.144 2.752 1.00 0.00 C ATOM 234 CG LEU A 12 -7.252 -4.764 3.666 1.00 0.00 C ATOM 235 CD1 LEU A 12 -7.915 -5.942 2.951 1.00 0.00 C ATOM 236 CD2 LEU A 12 -6.588 -5.258 4.952 1.00 0.00 C ATOM 0 H LEU A 12 -4.994 -4.098 0.687 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.838 -4.001 1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.476 -4.903 2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.637 -3.378 3.291 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.005 -4.015 3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.669 -6.385 3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.388 -5.591 2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.161 -6.691 2.707 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.341 -5.700 5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.835 -6.007 4.708 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.114 -4.419 5.462 1.00 0.00 H new ATOM 248 N HIS A 13 -6.334 -1.199 1.159 1.00 0.00 N ATOM 249 CA HIS A 13 -6.535 0.268 1.332 1.00 0.00 C ATOM 250 C HIS A 13 -7.732 0.742 0.502 1.00 0.00 C ATOM 251 O HIS A 13 -8.367 1.726 0.818 1.00 0.00 O ATOM 252 CB HIS A 13 -5.243 0.905 0.821 1.00 0.00 C ATOM 253 CG HIS A 13 -5.390 2.401 0.810 1.00 0.00 C ATOM 254 ND1 HIS A 13 -6.131 3.063 -0.155 1.00 0.00 N ATOM 255 CD2 HIS A 13 -4.899 3.378 1.640 1.00 0.00 C ATOM 256 CE1 HIS A 13 -6.065 4.379 0.114 1.00 0.00 C ATOM 257 NE2 HIS A 13 -5.325 4.627 1.199 1.00 0.00 N ATOM 0 H HIS A 13 -5.547 -1.462 0.566 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.742 0.537 2.368 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.406 0.616 1.457 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.020 0.544 -0.183 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.276 3.203 2.505 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.551 5.143 -0.475 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.117 5.535 1.614 1.00 0.00 H new ATOM 265 N SER A 14 -8.042 0.047 -0.560 1.00 0.00 N ATOM 266 CA SER A 14 -9.197 0.460 -1.408 1.00 0.00 C ATOM 267 C SER A 14 -10.515 0.095 -0.723 1.00 0.00 C ATOM 268 O SER A 14 -11.585 0.390 -1.217 1.00 0.00 O ATOM 269 CB SER A 14 -9.034 -0.321 -2.710 1.00 0.00 C ATOM 270 OG SER A 14 -9.398 0.509 -3.804 1.00 0.00 O ATOM 0 H SER A 14 -7.547 -0.787 -0.876 1.00 0.00 H new ATOM 0 HA SER A 14 -9.218 1.536 -1.580 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.003 -0.656 -2.820 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.659 -1.214 -2.693 1.00 0.00 H new ATOM 0 HG SER A 14 -9.293 0.011 -4.642 1.00 0.00 H new ATOM 276 N ALA A 15 -10.446 -0.539 0.413 1.00 0.00 N ATOM 277 CA ALA A 15 -11.695 -0.920 1.132 1.00 0.00 C ATOM 278 C ALA A 15 -12.408 0.335 1.640 1.00 0.00 C ATOM 279 O ALA A 15 -13.583 0.312 1.951 1.00 0.00 O ATOM 280 CB ALA A 15 -11.228 -1.783 2.304 1.00 0.00 C ATOM 0 H ALA A 15 -9.579 -0.811 0.876 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.399 -1.451 0.491 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.092 -2.105 2.885 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.700 -2.657 1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.559 -1.203 2.939 1.00 0.00 H new ATOM 286 N LYS A 16 -11.705 1.429 1.724 1.00 0.00 N ATOM 287 CA LYS A 16 -12.336 2.690 2.210 1.00 0.00 C ATOM 288 C LYS A 16 -13.434 3.136 1.242 1.00 0.00 C ATOM 289 O LYS A 16 -14.390 3.781 1.626 1.00 0.00 O ATOM 290 CB LYS A 16 -11.198 3.712 2.238 1.00 0.00 C ATOM 291 CG LYS A 16 -10.972 4.184 3.674 1.00 0.00 C ATOM 292 CD LYS A 16 -11.352 5.662 3.790 1.00 0.00 C ATOM 293 CE LYS A 16 -11.653 5.999 5.251 1.00 0.00 C ATOM 294 NZ LYS A 16 -13.113 6.286 5.288 1.00 0.00 N ATOM 0 H LYS A 16 -10.718 1.506 1.477 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.803 2.571 3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.285 3.267 1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.441 4.561 1.599 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.571 3.588 4.363 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.928 4.042 3.955 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.539 6.287 3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.223 5.874 3.170 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.398 5.168 5.908 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.073 6.859 5.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.395 6.526 6.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.326 7.086 4.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.640 5.447 4.972 1.00 0.00 H new ATOM 308 N LYS A 17 -13.304 2.799 -0.011 1.00 0.00 N ATOM 309 CA LYS A 17 -14.338 3.205 -1.005 1.00 0.00 C ATOM 310 C LYS A 17 -15.485 2.192 -1.018 1.00 0.00 C ATOM 311 O LYS A 17 -16.498 2.396 -1.657 1.00 0.00 O ATOM 312 CB LYS A 17 -13.611 3.214 -2.350 1.00 0.00 C ATOM 313 CG LYS A 17 -13.140 4.635 -2.664 1.00 0.00 C ATOM 314 CD LYS A 17 -11.708 4.592 -3.200 1.00 0.00 C ATOM 315 CE LYS A 17 -11.586 5.527 -4.405 1.00 0.00 C ATOM 316 NZ LYS A 17 -11.477 4.622 -5.582 1.00 0.00 N ATOM 0 H LYS A 17 -12.526 2.260 -0.390 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.777 4.176 -0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.759 2.535 -2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.275 2.857 -3.137 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.801 5.094 -3.399 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.185 5.251 -1.766 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.008 4.892 -2.421 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.447 3.574 -3.488 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.455 6.180 -4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.710 6.170 -4.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.390 5.189 -6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.637 4.017 -5.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.328 4.027 -5.642 1.00 0.00 H new ATOM 330 N PHE A 18 -15.335 1.103 -0.315 1.00 0.00 N ATOM 331 CA PHE A 18 -16.418 0.079 -0.287 1.00 0.00 C ATOM 332 C PHE A 18 -16.775 -0.276 1.159 1.00 0.00 C ATOM 333 O PHE A 18 -16.915 -1.434 1.500 1.00 0.00 O ATOM 334 CB PHE A 18 -15.837 -1.135 -1.011 1.00 0.00 C ATOM 335 CG PHE A 18 -16.964 -1.982 -1.553 1.00 0.00 C ATOM 336 CD1 PHE A 18 -17.734 -1.515 -2.625 1.00 0.00 C ATOM 337 CD2 PHE A 18 -17.241 -3.230 -0.984 1.00 0.00 C ATOM 338 CE1 PHE A 18 -18.780 -2.297 -3.129 1.00 0.00 C ATOM 339 CE2 PHE A 18 -18.288 -4.012 -1.487 1.00 0.00 C ATOM 340 CZ PHE A 18 -19.057 -3.546 -2.560 1.00 0.00 C ATOM 0 H PHE A 18 -14.510 0.878 0.241 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.333 0.435 -0.760 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -15.187 -0.811 -1.824 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -15.223 -1.721 -0.327 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.521 -0.551 -3.063 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -16.647 -3.590 -0.157 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -19.373 -1.937 -3.957 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -18.502 -4.975 -1.047 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.864 -4.150 -2.949 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.926 0.681 2.033 1.00 0.00 N TER 353 NH2 A 19