USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=5 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+ 157:sc=-0.00577 (180deg=-0.345) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -149:sc= -0.071 (180deg=-0.572) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -0.0257 F(o=-0.57,f=-0.026) USER MOD Single : A 14 SER OG : rot -74:sc= 0.415 USER MOD Single : A 16 LYS NZ :NH3+ 143:sc= -0.551 (180deg=-2.76!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.762 -1.733 3.816 1.00 0.00 N ATOM 2 CA LYS A 1 14.970 -0.568 4.315 1.00 0.00 C ATOM 3 C LYS A 1 14.676 0.398 3.165 1.00 0.00 C ATOM 4 O LYS A 1 14.785 1.600 3.309 1.00 0.00 O ATOM 5 CB LYS A 1 15.859 0.105 5.365 1.00 0.00 C ATOM 6 CG LYS A 1 17.101 0.689 4.686 1.00 0.00 C ATOM 7 CD LYS A 1 17.274 2.150 5.106 1.00 0.00 C ATOM 8 CE LYS A 1 18.668 2.346 5.708 1.00 0.00 C ATOM 9 NZ LYS A 1 19.442 3.066 4.660 1.00 0.00 N ATOM 0 H1 LYS A 1 16.281 -2.165 4.607 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.120 -2.436 3.398 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.438 -1.410 3.094 1.00 0.00 H new ATOM 0 HA LYS A 1 14.010 -0.872 4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.305 0.894 5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 1 16.154 -0.619 6.125 1.00 0.00 H new ATOM 0 HG2 LYS A 1 17.984 0.113 4.963 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.002 0.620 3.603 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.143 2.805 4.245 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.510 2.423 5.834 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.622 2.924 6.631 1.00 0.00 H new ATOM 0 HE3 LYS A 1 19.130 1.390 5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 20.410 3.237 4.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 19.475 2.489 3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 18.982 3.976 4.452 1.00 0.00 H new ATOM 25 N TRP A 2 14.316 -0.118 2.019 1.00 0.00 N ATOM 26 CA TRP A 2 14.032 0.777 0.857 1.00 0.00 C ATOM 27 C TRP A 2 12.762 0.338 0.111 1.00 0.00 C ATOM 28 O TRP A 2 12.285 1.029 -0.768 1.00 0.00 O ATOM 29 CB TRP A 2 15.261 0.635 -0.042 1.00 0.00 C ATOM 30 CG TRP A 2 15.062 1.418 -1.301 1.00 0.00 C ATOM 31 CD1 TRP A 2 14.850 0.880 -2.522 1.00 0.00 C ATOM 32 CD2 TRP A 2 15.059 2.864 -1.485 1.00 0.00 C ATOM 33 NE1 TRP A 2 14.715 1.902 -3.446 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.836 3.144 -2.854 1.00 0.00 C ATOM 35 CE3 TRP A 2 15.225 3.948 -0.605 1.00 0.00 C ATOM 36 CZ2 TRP A 2 14.780 4.455 -3.333 1.00 0.00 C ATOM 37 CZ3 TRP A 2 15.170 5.268 -1.084 1.00 0.00 C ATOM 38 CH2 TRP A 2 14.948 5.520 -2.444 1.00 0.00 C ATOM 0 H TRP A 2 14.207 -1.116 1.837 1.00 0.00 H new ATOM 0 HA TRP A 2 13.856 1.807 1.168 1.00 0.00 H new ATOM 0 HB2 TRP A 2 16.149 0.990 0.481 1.00 0.00 H new ATOM 0 HB3 TRP A 2 15.430 -0.415 -0.279 1.00 0.00 H new ATOM 0 HD1 TRP A 2 14.795 -0.176 -2.742 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.547 1.756 -4.441 1.00 0.00 H new ATOM 0 HE3 TRP A 2 15.396 3.765 0.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.608 4.644 -4.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 15.300 6.093 -0.399 1.00 0.00 H new ATOM 0 HH2 TRP A 2 14.907 6.537 -2.805 1.00 0.00 H new ATOM 49 N LYS A 3 12.206 -0.797 0.446 1.00 0.00 N ATOM 50 CA LYS A 3 10.970 -1.254 -0.258 1.00 0.00 C ATOM 51 C LYS A 3 9.764 -1.177 0.685 1.00 0.00 C ATOM 52 O LYS A 3 8.910 -2.048 0.701 1.00 0.00 O ATOM 53 CB LYS A 3 11.247 -2.704 -0.657 1.00 0.00 C ATOM 54 CG LYS A 3 12.623 -2.801 -1.320 1.00 0.00 C ATOM 55 CD LYS A 3 12.999 -4.274 -1.492 1.00 0.00 C ATOM 56 CE LYS A 3 13.982 -4.424 -2.657 1.00 0.00 C ATOM 57 NZ LYS A 3 13.159 -4.256 -3.888 1.00 0.00 N ATOM 0 H LYS A 3 12.551 -1.424 1.172 1.00 0.00 H new ATOM 0 HA LYS A 3 10.738 -0.633 -1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.210 -3.347 0.222 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.476 -3.057 -1.342 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.608 -2.302 -2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.370 -2.292 -0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.447 -4.654 -0.574 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.105 -4.868 -1.680 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.771 -3.674 -2.605 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.468 -5.399 -2.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.565 -4.825 -4.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.186 -4.571 -3.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.151 -3.254 -4.166 1.00 0.00 H new ATOM 71 N LEU A 4 9.684 -0.139 1.470 1.00 0.00 N ATOM 72 CA LEU A 4 8.537 -0.005 2.408 1.00 0.00 C ATOM 73 C LEU A 4 7.237 0.146 1.625 1.00 0.00 C ATOM 74 O LEU A 4 6.155 0.000 2.157 1.00 0.00 O ATOM 75 CB LEU A 4 8.834 1.254 3.221 1.00 0.00 C ATOM 76 CG LEU A 4 8.833 2.470 2.294 1.00 0.00 C ATOM 77 CD1 LEU A 4 7.885 3.533 2.850 1.00 0.00 C ATOM 78 CD2 LEU A 4 10.248 3.049 2.203 1.00 0.00 C ATOM 0 H LEU A 4 10.363 0.621 1.502 1.00 0.00 H new ATOM 0 HA LEU A 4 8.419 -0.878 3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.086 1.379 4.004 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.801 1.161 3.716 1.00 0.00 H new ATOM 0 HG LEU A 4 8.501 2.167 1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.884 4.400 2.190 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.877 3.124 2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.218 3.834 3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.245 3.916 1.542 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.582 3.351 3.196 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.926 2.293 1.807 1.00 0.00 H new ATOM 90 N PHE A 5 7.338 0.423 0.360 1.00 0.00 N ATOM 91 CA PHE A 5 6.108 0.567 -0.467 1.00 0.00 C ATOM 92 C PHE A 5 5.510 -0.813 -0.735 1.00 0.00 C ATOM 93 O PHE A 5 4.443 -0.943 -1.301 1.00 0.00 O ATOM 94 CB PHE A 5 6.571 1.211 -1.772 1.00 0.00 C ATOM 95 CG PHE A 5 5.378 1.791 -2.495 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.527 2.687 -1.836 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.122 1.433 -3.825 1.00 0.00 C ATOM 98 CE1 PHE A 5 3.420 3.224 -2.506 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.015 1.970 -4.495 1.00 0.00 C ATOM 100 CZ PHE A 5 3.165 2.866 -3.835 1.00 0.00 C ATOM 0 H PHE A 5 8.217 0.556 -0.140 1.00 0.00 H new ATOM 0 HA PHE A 5 5.343 1.167 0.025 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.301 1.994 -1.565 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.066 0.471 -2.400 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.724 2.964 -0.811 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.778 0.743 -4.334 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.763 3.914 -1.997 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.817 1.693 -5.520 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.312 3.281 -4.352 1.00 0.00 H new ATOM 110 N LYS A 6 6.192 -1.844 -0.324 1.00 0.00 N ATOM 111 CA LYS A 6 5.669 -3.219 -0.546 1.00 0.00 C ATOM 112 C LYS A 6 5.323 -3.862 0.795 1.00 0.00 C ATOM 113 O LYS A 6 4.694 -4.900 0.857 1.00 0.00 O ATOM 114 CB LYS A 6 6.809 -3.976 -1.227 1.00 0.00 C ATOM 115 CG LYS A 6 6.831 -3.637 -2.719 1.00 0.00 C ATOM 116 CD LYS A 6 6.762 -4.928 -3.540 1.00 0.00 C ATOM 117 CE LYS A 6 7.834 -5.905 -3.052 1.00 0.00 C ATOM 118 NZ LYS A 6 7.873 -6.979 -4.083 1.00 0.00 N ATOM 0 H LYS A 6 7.090 -1.794 0.157 1.00 0.00 H new ATOM 0 HA LYS A 6 4.763 -3.227 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.761 -3.709 -0.769 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.679 -5.050 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.989 -2.990 -2.968 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.739 -3.086 -2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.774 -5.379 -3.445 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.911 -4.707 -4.597 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.802 -5.414 -2.957 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.583 -6.308 -2.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.586 -7.688 -3.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.940 -7.433 -4.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.121 -6.566 -5.005 1.00 0.00 H new ATOM 132 N LYS A 7 5.728 -3.249 1.871 1.00 0.00 N ATOM 133 CA LYS A 7 5.419 -3.825 3.212 1.00 0.00 C ATOM 134 C LYS A 7 4.533 -2.866 4.022 1.00 0.00 C ATOM 135 O LYS A 7 4.336 -3.040 5.207 1.00 0.00 O ATOM 136 CB LYS A 7 6.786 -4.038 3.877 1.00 0.00 C ATOM 137 CG LYS A 7 7.256 -2.752 4.562 1.00 0.00 C ATOM 138 CD LYS A 7 7.105 -2.902 6.077 1.00 0.00 C ATOM 139 CE LYS A 7 7.358 -1.552 6.754 1.00 0.00 C ATOM 140 NZ LYS A 7 8.282 -1.844 7.889 1.00 0.00 N ATOM 0 H LYS A 7 6.258 -2.377 1.882 1.00 0.00 H new ATOM 0 HA LYS A 7 4.861 -4.759 3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.719 -4.843 4.609 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.517 -4.346 3.129 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.296 -2.550 4.307 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.670 -1.903 4.209 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.104 -3.260 6.319 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.809 -3.646 6.451 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.803 -0.841 6.058 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.427 -1.110 7.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.497 -0.962 8.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.830 -2.517 8.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.163 -2.256 7.522 1.00 0.00 H new ATOM 154 N ILE A 8 3.986 -1.865 3.385 1.00 0.00 N ATOM 155 CA ILE A 8 3.099 -0.904 4.111 1.00 0.00 C ATOM 156 C ILE A 8 1.917 -0.508 3.217 1.00 0.00 C ATOM 157 O ILE A 8 1.761 0.641 2.855 1.00 0.00 O ATOM 158 CB ILE A 8 3.983 0.307 4.419 1.00 0.00 C ATOM 159 CG1 ILE A 8 4.931 -0.042 5.566 1.00 0.00 C ATOM 160 CG2 ILE A 8 3.110 1.493 4.835 1.00 0.00 C ATOM 161 CD1 ILE A 8 4.115 -0.408 6.808 1.00 0.00 C ATOM 0 H ILE A 8 4.114 -1.670 2.392 1.00 0.00 H new ATOM 0 HA ILE A 8 2.679 -1.331 5.022 1.00 0.00 H new ATOM 0 HB ILE A 8 4.555 0.572 3.530 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.573 -0.875 5.281 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.584 0.804 5.783 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.744 2.352 5.053 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.426 1.743 4.024 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.538 1.229 5.724 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.790 -0.657 7.627 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.492 0.439 7.096 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.481 -1.267 6.587 1.00 0.00 H new ATOM 173 N PRO A 9 1.125 -1.490 2.885 1.00 0.00 N ATOM 174 CA PRO A 9 -0.055 -1.262 2.020 1.00 0.00 C ATOM 175 C PRO A 9 -1.236 -0.728 2.837 1.00 0.00 C ATOM 176 O PRO A 9 -2.236 -1.398 3.001 1.00 0.00 O ATOM 177 CB PRO A 9 -0.370 -2.653 1.483 1.00 0.00 C ATOM 178 CG PRO A 9 0.177 -3.608 2.502 1.00 0.00 C ATOM 179 CD PRO A 9 1.257 -2.895 3.278 1.00 0.00 C ATOM 0 HA PRO A 9 0.130 -0.527 1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.444 -2.790 1.353 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.092 -2.812 0.508 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.614 -3.945 3.172 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.581 -4.495 2.014 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.123 -3.021 4.352 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.245 -3.285 3.033 1.00 0.00 H new ATOM 187 N LYS A 10 -1.137 0.468 3.350 1.00 0.00 N ATOM 188 CA LYS A 10 -2.268 1.022 4.149 1.00 0.00 C ATOM 189 C LYS A 10 -3.221 1.805 3.252 1.00 0.00 C ATOM 190 O LYS A 10 -4.427 1.712 3.367 1.00 0.00 O ATOM 191 CB LYS A 10 -1.623 1.950 5.177 1.00 0.00 C ATOM 192 CG LYS A 10 -2.721 2.674 5.958 1.00 0.00 C ATOM 193 CD LYS A 10 -2.170 3.985 6.521 1.00 0.00 C ATOM 194 CE LYS A 10 -1.311 3.688 7.753 1.00 0.00 C ATOM 195 NZ LYS A 10 -0.288 4.774 7.793 1.00 0.00 N ATOM 0 H LYS A 10 -0.328 1.082 3.252 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.852 0.234 4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.993 1.377 5.858 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.978 2.673 4.678 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.572 2.875 5.307 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.082 2.041 6.769 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.576 4.497 5.764 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.990 4.652 6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.914 3.683 8.661 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.841 2.708 7.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.336 4.633 8.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.277 4.751 6.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.763 5.696 7.873 1.00 0.00 H new ATOM 209 N PHE A 11 -2.680 2.575 2.365 1.00 0.00 N ATOM 210 CA PHE A 11 -3.534 3.381 1.447 1.00 0.00 C ATOM 211 C PHE A 11 -4.450 2.453 0.647 1.00 0.00 C ATOM 212 O PHE A 11 -5.515 2.835 0.204 1.00 0.00 O ATOM 213 CB PHE A 11 -2.536 4.127 0.547 1.00 0.00 C ATOM 214 CG PHE A 11 -3.107 4.339 -0.838 1.00 0.00 C ATOM 215 CD1 PHE A 11 -3.993 5.397 -1.081 1.00 0.00 C ATOM 216 CD2 PHE A 11 -2.741 3.480 -1.882 1.00 0.00 C ATOM 217 CE1 PHE A 11 -4.511 5.594 -2.367 1.00 0.00 C ATOM 218 CE2 PHE A 11 -3.260 3.677 -3.166 1.00 0.00 C ATOM 219 CZ PHE A 11 -4.145 4.734 -3.409 1.00 0.00 C ATOM 0 H PHE A 11 -1.675 2.687 2.230 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.191 4.079 1.966 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.288 5.090 0.993 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.608 3.559 0.479 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.276 6.060 -0.277 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.058 2.665 -1.696 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.193 6.410 -2.555 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.978 3.013 -3.970 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.545 4.886 -4.400 1.00 0.00 H new ATOM 229 N LEU A 12 -4.038 1.238 0.472 1.00 0.00 N ATOM 230 CA LEU A 12 -4.871 0.262 -0.285 1.00 0.00 C ATOM 231 C LEU A 12 -5.863 -0.428 0.650 1.00 0.00 C ATOM 232 O LEU A 12 -7.035 -0.560 0.357 1.00 0.00 O ATOM 233 CB LEU A 12 -3.875 -0.746 -0.859 1.00 0.00 C ATOM 234 CG LEU A 12 -4.228 -1.037 -2.317 1.00 0.00 C ATOM 235 CD1 LEU A 12 -3.904 0.188 -3.177 1.00 0.00 C ATOM 236 CD2 LEU A 12 -3.410 -2.234 -2.808 1.00 0.00 C ATOM 0 H LEU A 12 -3.153 0.870 0.822 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.460 0.741 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.861 -0.351 -0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.898 -1.667 -0.277 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.291 -1.264 -2.395 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.156 -0.020 -4.217 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.484 1.042 -2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.841 0.416 -3.100 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.660 -2.444 -3.848 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.347 -2.005 -2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.639 -3.107 -2.197 1.00 0.00 H new ATOM 248 N HIS A 13 -5.384 -0.873 1.768 1.00 0.00 N ATOM 249 CA HIS A 13 -6.258 -1.576 2.754 1.00 0.00 C ATOM 250 C HIS A 13 -7.553 -0.804 2.991 1.00 0.00 C ATOM 251 O HIS A 13 -8.567 -1.365 3.357 1.00 0.00 O ATOM 252 CB HIS A 13 -5.428 -1.642 4.036 1.00 0.00 C ATOM 253 CG HIS A 13 -6.156 -2.463 5.063 1.00 0.00 C ATOM 254 ND1 HIS A 13 -7.247 -2.191 5.850 1.00 0.00 N flip ATOM 255 CD2 HIS A 13 -5.770 -3.754 5.383 1.00 0.00 C flip ATOM 256 CE1 HIS A 13 -7.536 -3.294 6.648 1.00 0.00 C flip ATOM 257 NE2 HIS A 13 -6.616 -4.208 6.327 1.00 0.00 N flip ATOM 0 H HIS A 13 -4.409 -0.782 2.052 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.554 -2.564 2.401 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.453 -2.082 3.828 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.249 -0.637 4.418 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.941 -4.298 4.954 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.332 -3.390 7.371 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.561 -5.136 6.746 1.00 0.00 H new ATOM 265 N SER A 14 -7.526 0.474 2.788 1.00 0.00 N ATOM 266 CA SER A 14 -8.759 1.286 3.002 1.00 0.00 C ATOM 267 C SER A 14 -9.615 1.280 1.742 1.00 0.00 C ATOM 268 O SER A 14 -10.809 1.061 1.782 1.00 0.00 O ATOM 269 CB SER A 14 -8.267 2.697 3.327 1.00 0.00 C ATOM 270 OG SER A 14 -6.876 2.790 3.047 1.00 0.00 O ATOM 0 H SER A 14 -6.706 0.999 2.483 1.00 0.00 H new ATOM 0 HA SER A 14 -9.380 0.889 3.805 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.817 3.430 2.738 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.454 2.926 4.376 1.00 0.00 H new ATOM 0 HG SER A 14 -6.371 2.310 3.736 1.00 0.00 H new ATOM 276 N ALA A 15 -9.006 1.510 0.624 1.00 0.00 N ATOM 277 CA ALA A 15 -9.768 1.511 -0.656 1.00 0.00 C ATOM 278 C ALA A 15 -10.378 0.131 -0.888 1.00 0.00 C ATOM 279 O ALA A 15 -11.296 -0.039 -1.665 1.00 0.00 O ATOM 280 CB ALA A 15 -8.735 1.836 -1.736 1.00 0.00 C ATOM 0 H ALA A 15 -8.008 1.699 0.534 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.587 2.231 -0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.222 1.855 -2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.291 2.811 -1.533 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.955 1.074 -1.734 1.00 0.00 H new ATOM 286 N LYS A 16 -9.864 -0.853 -0.211 1.00 0.00 N ATOM 287 CA LYS A 16 -10.392 -2.238 -0.369 1.00 0.00 C ATOM 288 C LYS A 16 -11.579 -2.475 0.561 1.00 0.00 C ATOM 289 O LYS A 16 -12.576 -3.059 0.185 1.00 0.00 O ATOM 290 CB LYS A 16 -9.226 -3.151 0.014 1.00 0.00 C ATOM 291 CG LYS A 16 -8.447 -3.547 -1.240 1.00 0.00 C ATOM 292 CD LYS A 16 -7.588 -4.774 -0.931 1.00 0.00 C ATOM 293 CE LYS A 16 -7.927 -5.899 -1.911 1.00 0.00 C ATOM 294 NZ LYS A 16 -7.943 -5.252 -3.253 1.00 0.00 N ATOM 0 H LYS A 16 -9.094 -0.759 0.451 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.748 -2.424 -1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.567 -2.640 0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.600 -4.042 0.518 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.135 -3.766 -2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.817 -2.720 -1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.531 -4.519 -1.007 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.764 -5.105 0.093 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.186 -6.697 -1.867 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.893 -6.347 -1.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.550 -5.907 -3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.921 -5.012 -3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.369 -4.385 -3.227 1.00 0.00 H new ATOM 308 N LYS A 17 -11.466 -2.039 1.776 1.00 0.00 N ATOM 309 CA LYS A 17 -12.574 -2.248 2.755 1.00 0.00 C ATOM 310 C LYS A 17 -13.617 -1.137 2.650 1.00 0.00 C ATOM 311 O LYS A 17 -14.778 -1.329 2.951 1.00 0.00 O ATOM 312 CB LYS A 17 -11.904 -2.238 4.131 1.00 0.00 C ATOM 313 CG LYS A 17 -11.704 -3.678 4.614 1.00 0.00 C ATOM 314 CD LYS A 17 -13.046 -4.260 5.065 1.00 0.00 C ATOM 315 CE LYS A 17 -13.067 -4.381 6.592 1.00 0.00 C ATOM 316 NZ LYS A 17 -14.491 -4.172 6.976 1.00 0.00 N ATOM 0 H LYS A 17 -10.653 -1.544 2.142 1.00 0.00 H new ATOM 0 HA LYS A 17 -13.105 -3.182 2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.944 -1.725 4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.519 -1.687 4.842 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.284 -4.286 3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.991 -3.700 5.438 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.862 -3.620 4.730 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -13.201 -5.239 4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.711 -5.359 6.915 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.420 -3.637 7.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.585 -4.240 8.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.801 -3.230 6.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -15.082 -4.899 6.525 1.00 0.00 H new ATOM 330 N PHE A 18 -13.215 0.020 2.224 1.00 0.00 N ATOM 331 CA PHE A 18 -14.186 1.147 2.098 1.00 0.00 C ATOM 332 C PHE A 18 -13.586 2.277 1.259 1.00 0.00 C ATOM 333 O PHE A 18 -13.386 3.374 1.742 1.00 0.00 O ATOM 334 CB PHE A 18 -14.444 1.617 3.531 1.00 0.00 C ATOM 335 CG PHE A 18 -15.798 2.283 3.608 1.00 0.00 C ATOM 336 CD1 PHE A 18 -16.941 1.588 3.193 1.00 0.00 C ATOM 337 CD2 PHE A 18 -15.912 3.591 4.094 1.00 0.00 C ATOM 338 CE1 PHE A 18 -18.197 2.202 3.264 1.00 0.00 C ATOM 339 CE2 PHE A 18 -17.169 4.205 4.164 1.00 0.00 C ATOM 340 CZ PHE A 18 -18.311 3.510 3.750 1.00 0.00 C ATOM 0 H PHE A 18 -12.256 0.241 1.956 1.00 0.00 H new ATOM 0 HA PHE A 18 -15.106 0.841 1.600 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -14.405 0.770 4.215 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -13.666 2.314 3.842 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -16.853 0.579 2.818 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -15.031 4.127 4.415 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -19.078 1.666 2.944 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -17.257 5.215 4.537 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.280 3.983 3.805 1.00 0.00 H new HETATM 350 N NH2 A 19 -13.289 2.055 0.008 1.00 0.00 N TER 353 NH2 A 19