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= -0.0701 (180deg=-0.1) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -0.251 F(o=-0.85,f=-0.25) USER MOD Single : A 14 SER OG : rot 180:sc= 0.132 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 -12.739 3.497 1.814 1.00 0.00 N ATOM 2 CA LYS A 1 -12.123 2.958 3.060 1.00 0.00 C ATOM 3 C LYS A 1 -12.041 1.431 2.992 1.00 0.00 C ATOM 4 O LYS A 1 -11.353 0.801 3.771 1.00 0.00 O ATOM 5 CB LYS A 1 -13.064 3.391 4.183 1.00 0.00 C ATOM 6 CG LYS A 1 -12.391 3.146 5.534 1.00 0.00 C ATOM 7 CD LYS A 1 -11.362 4.247 5.801 1.00 0.00 C ATOM 8 CE LYS A 1 -10.550 3.895 7.049 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.127 4.738 8.133 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.682 4.535 1.819 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.230 3.126 0.986 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.736 3.206 1.766 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.108 3.325 3.211 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.315 4.446 4.075 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.999 2.834 4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.139 3.133 6.327 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.905 2.171 5.538 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.700 4.356 4.942 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.865 5.204 5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.632 2.835 7.287 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.491 4.108 6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.622 4.553 9.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.029 5.742 7.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.134 4.508 8.253 1.00 0.00 H new ATOM 25 N TRP A 2 -12.739 0.833 2.068 1.00 0.00 N ATOM 26 CA TRP A 2 -12.703 -0.652 1.950 1.00 0.00 C ATOM 27 C TRP A 2 -11.859 -1.067 0.742 1.00 0.00 C ATOM 28 O TRP A 2 -11.934 -2.188 0.279 1.00 0.00 O ATOM 29 CB TRP A 2 -14.161 -1.071 1.749 1.00 0.00 C ATOM 30 CG TRP A 2 -14.483 -2.219 2.652 1.00 0.00 C ATOM 31 CD1 TRP A 2 -14.216 -3.518 2.384 1.00 0.00 C ATOM 32 CD2 TRP A 2 -15.126 -2.195 3.960 1.00 0.00 C ATOM 33 NE1 TRP A 2 -14.655 -4.293 3.443 1.00 0.00 N ATOM 34 CE2 TRP A 2 -15.222 -3.524 4.440 1.00 0.00 C ATOM 35 CE3 TRP A 2 -15.630 -1.161 4.770 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -15.797 -3.814 5.678 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -16.209 -1.450 6.016 1.00 0.00 C ATOM 38 CH2 TRP A 2 -16.291 -2.773 6.470 1.00 0.00 C ATOM 0 H TRP A 2 -13.333 1.308 1.389 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.259 -1.123 2.827 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.823 -0.232 1.961 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.328 -1.355 0.710 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.738 -3.889 1.489 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.570 -5.309 3.482 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.571 -0.137 4.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -15.860 -4.836 6.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -16.594 -0.648 6.628 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.735 -2.988 7.431 1.00 0.00 H new ATOM 49 N LYS A 3 -11.064 -0.171 0.218 1.00 0.00 N ATOM 50 CA LYS A 3 -10.232 -0.530 -0.970 1.00 0.00 C ATOM 51 C LYS A 3 -8.935 0.292 -1.026 1.00 0.00 C ATOM 52 O LYS A 3 -8.174 0.190 -1.970 1.00 0.00 O ATOM 53 CB LYS A 3 -11.118 -0.199 -2.170 1.00 0.00 C ATOM 54 CG LYS A 3 -10.616 -0.955 -3.400 1.00 0.00 C ATOM 55 CD LYS A 3 -11.810 -1.517 -4.173 1.00 0.00 C ATOM 56 CE LYS A 3 -11.529 -1.448 -5.677 1.00 0.00 C ATOM 57 NZ LYS A 3 -12.860 -1.599 -6.332 1.00 0.00 N ATOM 0 H LYS A 3 -10.955 0.785 0.557 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.924 -1.575 -0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.152 -0.473 -1.959 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -11.105 0.874 -2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.036 -0.289 -4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.951 -1.764 -3.097 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.996 -2.549 -3.875 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.710 -0.950 -3.935 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.063 -0.501 -5.947 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.846 -2.239 -5.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.745 -1.561 -7.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.277 -2.513 -6.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.487 -0.828 -6.025 1.00 0.00 H new ATOM 71 N LEU A 4 -8.667 1.102 -0.037 1.00 0.00 N ATOM 72 CA LEU A 4 -7.413 1.910 -0.073 1.00 0.00 C ATOM 73 C LEU A 4 -6.247 1.095 0.470 1.00 0.00 C ATOM 74 O LEU A 4 -5.096 1.446 0.303 1.00 0.00 O ATOM 75 CB LEU A 4 -7.685 3.132 0.807 1.00 0.00 C ATOM 76 CG LEU A 4 -8.307 4.245 -0.040 1.00 0.00 C ATOM 77 CD1 LEU A 4 -8.676 5.426 0.859 1.00 0.00 C ATOM 78 CD2 LEU A 4 -7.303 4.706 -1.099 1.00 0.00 C ATOM 0 H LEU A 4 -9.254 1.239 0.786 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.145 2.205 -1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.356 2.863 1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.757 3.481 1.260 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.204 3.867 -0.531 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.119 6.218 0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.393 5.100 1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.779 5.803 1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.747 5.498 -1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.405 5.083 -0.609 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.041 3.866 -1.742 1.00 0.00 H new ATOM 90 N PHE A 5 -6.534 -0.002 1.102 1.00 0.00 N ATOM 91 CA PHE A 5 -5.437 -0.853 1.636 1.00 0.00 C ATOM 92 C PHE A 5 -4.828 -1.669 0.497 1.00 0.00 C ATOM 93 O PHE A 5 -3.853 -2.372 0.672 1.00 0.00 O ATOM 94 CB PHE A 5 -6.102 -1.778 2.655 1.00 0.00 C ATOM 95 CG PHE A 5 -5.063 -2.338 3.607 1.00 0.00 C ATOM 96 CD1 PHE A 5 -3.698 -2.094 3.394 1.00 0.00 C ATOM 97 CD2 PHE A 5 -5.470 -3.101 4.709 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.746 -2.612 4.280 1.00 0.00 C ATOM 99 CE2 PHE A 5 -4.517 -3.618 5.595 1.00 0.00 C ATOM 100 CZ PHE A 5 -3.156 -3.374 5.380 1.00 0.00 C ATOM 0 H PHE A 5 -7.478 -0.348 1.273 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.637 -0.267 2.088 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.861 -1.230 3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.611 -2.593 2.140 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.381 -1.506 2.545 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.520 -3.291 4.875 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.695 -2.424 4.115 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.832 -4.205 6.445 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.421 -3.774 6.063 1.00 0.00 H new ATOM 110 N LYS A 6 -5.403 -1.579 -0.670 1.00 0.00 N ATOM 111 CA LYS A 6 -4.865 -2.348 -1.827 1.00 0.00 C ATOM 112 C LYS A 6 -4.435 -1.392 -2.939 1.00 0.00 C ATOM 113 O LYS A 6 -3.826 -1.787 -3.914 1.00 0.00 O ATOM 114 CB LYS A 6 -6.021 -3.245 -2.283 1.00 0.00 C ATOM 115 CG LYS A 6 -7.114 -2.402 -2.951 1.00 0.00 C ATOM 116 CD LYS A 6 -7.505 -3.043 -4.285 1.00 0.00 C ATOM 117 CE LYS A 6 -6.256 -3.225 -5.151 1.00 0.00 C ATOM 118 NZ LYS A 6 -6.282 -4.653 -5.575 1.00 0.00 N ATOM 0 H LYS A 6 -6.222 -1.006 -0.873 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.985 -2.935 -1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.654 -3.997 -2.981 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.435 -3.779 -1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.985 -2.333 -2.299 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.756 -1.385 -3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.983 -4.007 -4.111 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.231 -2.416 -4.803 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.273 -2.558 -6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.350 -2.997 -4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.455 -4.853 -6.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.258 -5.265 -4.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.152 -4.839 -6.114 1.00 0.00 H new ATOM 132 N LYS A 7 -4.743 -0.135 -2.795 1.00 0.00 N ATOM 133 CA LYS A 7 -4.350 0.852 -3.837 1.00 0.00 C ATOM 134 C LYS A 7 -3.188 1.710 -3.336 1.00 0.00 C ATOM 135 O LYS A 7 -2.490 2.346 -4.101 1.00 0.00 O ATOM 136 CB LYS A 7 -5.600 1.701 -4.062 1.00 0.00 C ATOM 137 CG LYS A 7 -5.287 2.823 -5.051 1.00 0.00 C ATOM 138 CD LYS A 7 -5.807 2.442 -6.439 1.00 0.00 C ATOM 139 CE LYS A 7 -7.335 2.356 -6.409 1.00 0.00 C ATOM 140 NZ LYS A 7 -7.733 2.033 -7.808 1.00 0.00 N ATOM 0 H LYS A 7 -5.251 0.252 -2.000 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.013 0.377 -4.758 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.409 1.080 -4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.941 2.121 -3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.750 3.753 -4.720 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.212 2.998 -5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.489 3.182 -7.173 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.385 1.485 -6.747 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.673 1.586 -5.715 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.776 3.297 -6.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.769 1.958 -7.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.404 2.786 -8.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.304 1.129 -8.091 1.00 0.00 H new ATOM 154 N ILE A 8 -2.974 1.721 -2.054 1.00 0.00 N ATOM 155 CA ILE A 8 -1.854 2.525 -1.482 1.00 0.00 C ATOM 156 C ILE A 8 -0.933 1.622 -0.653 1.00 0.00 C ATOM 157 O ILE A 8 -0.942 1.671 0.561 1.00 0.00 O ATOM 158 CB ILE A 8 -2.528 3.568 -0.589 1.00 0.00 C ATOM 159 CG1 ILE A 8 -3.505 4.401 -1.425 1.00 0.00 C ATOM 160 CG2 ILE A 8 -1.464 4.485 0.016 1.00 0.00 C ATOM 161 CD1 ILE A 8 -2.723 5.303 -2.380 1.00 0.00 C ATOM 0 H ILE A 8 -3.528 1.206 -1.370 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.240 2.989 -2.254 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.072 3.065 0.211 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.168 3.745 -1.989 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.135 5.005 -0.772 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.944 5.229 0.652 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.769 3.893 0.611 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.920 4.988 -0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.420 5.895 -2.974 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.079 5.969 -1.806 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.112 4.689 -3.042 1.00 0.00 H new ATOM 173 N PRO A 9 -0.174 0.817 -1.347 1.00 0.00 N ATOM 174 CA PRO A 9 0.760 -0.125 -0.680 1.00 0.00 C ATOM 175 C PRO A 9 1.973 0.611 -0.105 1.00 0.00 C ATOM 176 O PRO A 9 3.036 0.627 -0.696 1.00 0.00 O ATOM 177 CB PRO A 9 1.187 -1.061 -1.807 1.00 0.00 C ATOM 178 CG PRO A 9 1.002 -0.269 -3.061 1.00 0.00 C ATOM 179 CD PRO A 9 -0.117 0.709 -2.809 1.00 0.00 C ATOM 0 HA PRO A 9 0.301 -0.645 0.161 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.224 -1.374 -1.688 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.580 -1.966 -1.819 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.920 0.256 -3.323 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.759 -0.924 -3.898 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.085 1.675 -3.273 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.061 0.350 -3.219 1.00 0.00 H new ATOM 187 N LYS A 10 1.835 1.206 1.047 1.00 0.00 N ATOM 188 CA LYS A 10 2.994 1.920 1.652 1.00 0.00 C ATOM 189 C LYS A 10 3.846 0.931 2.441 1.00 0.00 C ATOM 190 O LYS A 10 5.061 1.004 2.459 1.00 0.00 O ATOM 191 CB LYS A 10 2.385 2.972 2.577 1.00 0.00 C ATOM 192 CG LYS A 10 3.502 3.658 3.365 1.00 0.00 C ATOM 193 CD LYS A 10 3.420 3.245 4.834 1.00 0.00 C ATOM 194 CE LYS A 10 4.173 4.265 5.690 1.00 0.00 C ATOM 195 NZ LYS A 10 3.118 4.954 6.484 1.00 0.00 N ATOM 0 H LYS A 10 0.974 1.229 1.594 1.00 0.00 H new ATOM 0 HA LYS A 10 3.640 2.379 0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.830 3.708 1.995 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.676 2.505 3.260 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.473 3.383 2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.412 4.741 3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.378 3.187 5.150 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.850 2.252 4.969 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.900 3.776 6.339 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.724 4.971 5.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.557 5.670 7.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.445 5.416 5.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.615 4.258 7.070 1.00 0.00 H new ATOM 209 N PHE A 11 3.208 0.000 3.080 1.00 0.00 N ATOM 210 CA PHE A 11 3.957 -1.019 3.868 1.00 0.00 C ATOM 211 C PHE A 11 4.885 -1.794 2.944 1.00 0.00 C ATOM 212 O PHE A 11 5.980 -2.174 3.310 1.00 0.00 O ATOM 213 CB PHE A 11 2.888 -1.940 4.456 1.00 0.00 C ATOM 214 CG PHE A 11 3.546 -2.968 5.346 1.00 0.00 C ATOM 215 CD1 PHE A 11 3.921 -2.624 6.649 1.00 0.00 C ATOM 216 CD2 PHE A 11 3.780 -4.263 4.868 1.00 0.00 C ATOM 217 CE1 PHE A 11 4.531 -3.575 7.476 1.00 0.00 C ATOM 218 CE2 PHE A 11 4.391 -5.214 5.695 1.00 0.00 C ATOM 219 CZ PHE A 11 4.766 -4.870 6.999 1.00 0.00 C ATOM 0 H PHE A 11 2.193 -0.104 3.093 1.00 0.00 H new ATOM 0 HA PHE A 11 4.573 -0.574 4.649 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.165 -1.358 5.027 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.338 -2.435 3.655 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.740 -1.625 7.017 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.490 -4.528 3.862 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.820 -3.309 8.482 1.00 0.00 H new ATOM 0 HE2 PHE A 11 4.573 -6.213 5.327 1.00 0.00 H new ATOM 0 HZ PHE A 11 5.237 -5.603 7.637 1.00 0.00 H new ATOM 229 N LEU A 12 4.452 -2.013 1.742 1.00 0.00 N ATOM 230 CA LEU A 12 5.298 -2.747 0.762 1.00 0.00 C ATOM 231 C LEU A 12 6.257 -1.767 0.085 1.00 0.00 C ATOM 232 O LEU A 12 7.194 -2.153 -0.586 1.00 0.00 O ATOM 233 CB LEU A 12 4.322 -3.334 -0.261 1.00 0.00 C ATOM 234 CG LEU A 12 3.324 -4.255 0.444 1.00 0.00 C ATOM 235 CD1 LEU A 12 1.983 -3.534 0.596 1.00 0.00 C ATOM 236 CD2 LEU A 12 3.128 -5.525 -0.391 1.00 0.00 C ATOM 0 H LEU A 12 3.542 -1.715 1.390 1.00 0.00 H new ATOM 0 HA LEU A 12 5.899 -3.526 1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.791 -2.531 -0.773 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.869 -3.890 -1.022 1.00 0.00 H new ATOM 0 HG LEU A 12 3.707 -4.521 1.429 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.272 -4.190 1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.122 -2.629 1.187 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.599 -3.269 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.417 -6.183 0.109 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.744 -5.258 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.083 -6.039 -0.501 1.00 0.00 H new ATOM 248 N HIS A 13 6.023 -0.497 0.266 1.00 0.00 N ATOM 249 CA HIS A 13 6.908 0.527 -0.354 1.00 0.00 C ATOM 250 C HIS A 13 8.305 0.438 0.244 1.00 0.00 C ATOM 251 O HIS A 13 9.301 0.594 -0.436 1.00 0.00 O ATOM 252 CB HIS A 13 6.259 1.869 -0.015 1.00 0.00 C ATOM 253 CG HIS A 13 6.876 2.952 -0.857 1.00 0.00 C ATOM 254 ND1 HIS A 13 6.552 3.448 -2.095 1.00 0.00 N flip ATOM 255 CD2 HIS A 13 7.983 3.673 -0.438 1.00 0.00 C flip ATOM 256 CE1 HIS A 13 7.441 4.460 -2.442 1.00 0.00 C flip ATOM 257 NE2 HIS A 13 8.283 4.555 -1.409 1.00 0.00 N flip ATOM 0 H HIS A 13 5.252 -0.123 0.820 1.00 0.00 H new ATOM 0 HA HIS A 13 7.014 0.390 -1.430 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.185 1.821 -0.195 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.395 2.094 1.043 1.00 0.00 H new ATOM 0 HD2 HIS A 13 8.509 3.549 0.497 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.449 5.043 -3.351 1.00 0.00 H new ATOM 0 HE2 HIS A 13 9.059 5.216 -1.362 1.00 0.00 H new ATOM 265 N SER A 14 8.381 0.177 1.509 1.00 0.00 N ATOM 266 CA SER A 14 9.713 0.064 2.169 1.00 0.00 C ATOM 267 C SER A 14 10.312 -1.313 1.889 1.00 0.00 C ATOM 268 O SER A 14 11.482 -1.555 2.111 1.00 0.00 O ATOM 269 CB SER A 14 9.446 0.241 3.665 1.00 0.00 C ATOM 270 OG SER A 14 8.064 0.503 3.876 1.00 0.00 O ATOM 0 H SER A 14 7.579 0.035 2.123 1.00 0.00 H new ATOM 0 HA SER A 14 10.420 0.807 1.801 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.743 -0.657 4.206 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.046 1.062 4.057 1.00 0.00 H new ATOM 0 HG SER A 14 7.895 0.615 4.835 1.00 0.00 H new ATOM 276 N ALA A 15 9.512 -2.215 1.398 1.00 0.00 N ATOM 277 CA ALA A 15 10.020 -3.584 1.096 1.00 0.00 C ATOM 278 C ALA A 15 10.985 -3.542 -0.083 1.00 0.00 C ATOM 279 O ALA A 15 12.069 -4.088 -0.037 1.00 0.00 O ATOM 280 CB ALA A 15 8.779 -4.405 0.747 1.00 0.00 C ATOM 0 H ALA A 15 8.525 -2.065 1.191 1.00 0.00 H new ATOM 0 HA ALA A 15 10.566 -4.013 1.936 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.074 -5.428 0.512 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.096 -4.410 1.596 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.282 -3.963 -0.116 1.00 0.00 H new ATOM 286 N LYS A 16 10.594 -2.895 -1.135 1.00 0.00 N ATOM 287 CA LYS A 16 11.483 -2.806 -2.330 1.00 0.00 C ATOM 288 C LYS A 16 12.454 -1.639 -2.178 1.00 0.00 C ATOM 289 O LYS A 16 13.500 -1.599 -2.793 1.00 0.00 O ATOM 290 CB LYS A 16 10.549 -2.580 -3.522 1.00 0.00 C ATOM 291 CG LYS A 16 9.844 -1.228 -3.381 1.00 0.00 C ATOM 292 CD LYS A 16 9.276 -0.803 -4.739 1.00 0.00 C ATOM 293 CE LYS A 16 10.293 0.077 -5.470 1.00 0.00 C ATOM 294 NZ LYS A 16 9.474 1.062 -6.231 1.00 0.00 N ATOM 0 H LYS A 16 9.696 -2.420 -1.226 1.00 0.00 H new ATOM 0 HA LYS A 16 12.084 -3.706 -2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.118 -2.609 -4.452 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.812 -3.381 -3.575 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.042 -1.299 -2.646 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.545 -0.477 -3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.044 -1.683 -5.339 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.343 -0.258 -4.599 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.959 0.577 -4.767 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.919 -0.515 -6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.102 1.701 -6.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.854 0.558 -6.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.893 1.616 -5.569 1.00 0.00 H new ATOM 308 N LYS A 17 12.105 -0.690 -1.367 1.00 0.00 N ATOM 309 CA LYS A 17 12.993 0.491 -1.166 1.00 0.00 C ATOM 310 C LYS A 17 14.042 0.208 -0.084 1.00 0.00 C ATOM 311 O LYS A 17 14.563 1.114 0.537 1.00 0.00 O ATOM 312 CB LYS A 17 12.057 1.617 -0.728 1.00 0.00 C ATOM 313 CG LYS A 17 11.253 2.107 -1.934 1.00 0.00 C ATOM 314 CD LYS A 17 12.106 3.073 -2.757 1.00 0.00 C ATOM 315 CE LYS A 17 11.206 4.124 -3.409 1.00 0.00 C ATOM 316 NZ LYS A 17 11.783 5.434 -2.998 1.00 0.00 N ATOM 0 H LYS A 17 11.239 -0.676 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 17 13.546 0.744 -2.071 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.384 1.262 0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.633 2.439 -0.303 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.947 1.261 -2.549 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.342 2.604 -1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.844 3.558 -2.118 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.657 2.526 -3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.199 4.019 -4.494 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.174 4.024 -3.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.219 6.206 -3.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.771 5.509 -1.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.763 5.504 -3.339 1.00 0.00 H new ATOM 330 N PHE A 18 14.363 -1.035 0.145 1.00 0.00 N ATOM 331 CA PHE A 18 15.385 -1.358 1.184 1.00 0.00 C ATOM 332 C PHE A 18 16.212 -2.573 0.750 1.00 0.00 C ATOM 333 O PHE A 18 16.452 -3.475 1.528 1.00 0.00 O ATOM 334 CB PHE A 18 14.585 -1.672 2.451 1.00 0.00 C ATOM 335 CG PHE A 18 15.397 -1.296 3.670 1.00 0.00 C ATOM 336 CD1 PHE A 18 15.465 0.040 4.085 1.00 0.00 C ATOM 337 CD2 PHE A 18 16.082 -2.286 4.386 1.00 0.00 C ATOM 338 CE1 PHE A 18 16.218 0.385 5.214 1.00 0.00 C ATOM 339 CE2 PHE A 18 16.834 -1.940 5.516 1.00 0.00 C ATOM 340 CZ PHE A 18 16.902 -0.605 5.929 1.00 0.00 C ATOM 0 H PHE A 18 13.965 -1.839 -0.339 1.00 0.00 H new ATOM 0 HA PHE A 18 16.085 -0.538 1.343 1.00 0.00 H new ATOM 0 HB2 PHE A 18 13.644 -1.122 2.445 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.334 -2.732 2.481 1.00 0.00 H new ATOM 0 HD1 PHE A 18 14.937 0.804 3.534 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.030 -3.316 4.067 1.00 0.00 H new ATOM 0 HE1 PHE A 18 16.271 1.415 5.533 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.361 -2.704 6.068 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.482 -0.338 6.800 1.00 0.00 H new HETATM 350 N NH2 A 19 16.660 -2.633 -0.475 1.00 0.00 N TER 353 NH2 A 19