USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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+ -124:sc= 0.0111 (180deg=-0.228) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.0304) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= -0.0401 (180deg=-0.698) USER MOD Single : A 12 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.0392) USER MOD Single : A 15 HIS : no HD1:sc= -6.5! C(o=-6.5!,f=-7.4!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 143:sc= -0.322 (180deg=-1.71!) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= -0.0393 (180deg=-0.154) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.639 -8.381 -4.073 1.00 0.00 N ATOM 2 CA LYS A 1 -15.350 -9.109 -4.255 1.00 0.00 C ATOM 3 C LYS A 1 -14.557 -9.115 -2.947 1.00 0.00 C ATOM 4 O LYS A 1 -15.115 -9.140 -1.868 1.00 0.00 O ATOM 5 CB LYS A 1 -14.601 -8.319 -5.327 1.00 0.00 C ATOM 6 CG LYS A 1 -14.088 -7.006 -4.729 1.00 0.00 C ATOM 7 CD LYS A 1 -14.487 -5.842 -5.636 1.00 0.00 C ATOM 8 CE LYS A 1 -13.793 -5.995 -6.991 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.867 -5.781 -7.999 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.429 -9.003 -4.339 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.740 -8.098 -3.077 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.647 -7.534 -4.676 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.500 -10.150 -4.541 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.767 -8.907 -5.711 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.261 -8.114 -6.170 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.503 -6.862 -3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.004 -7.042 -4.622 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.569 -5.824 -5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.206 -4.895 -5.176 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.991 -5.267 -7.108 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.344 -6.983 -7.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.468 -5.870 -8.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.614 -6.493 -7.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.271 -4.830 -7.880 1.00 0.00 H new ATOM 25 N TRP A 2 -13.255 -9.081 -3.036 1.00 0.00 N ATOM 26 CA TRP A 2 -12.424 -9.073 -1.798 1.00 0.00 C ATOM 27 C TRP A 2 -11.352 -7.997 -1.906 1.00 0.00 C ATOM 28 O TRP A 2 -10.202 -8.200 -1.571 1.00 0.00 O ATOM 29 CB TRP A 2 -11.793 -10.455 -1.720 1.00 0.00 C ATOM 30 CG TRP A 2 -11.196 -10.806 -3.042 1.00 0.00 C ATOM 31 CD1 TRP A 2 -11.876 -11.345 -4.078 1.00 0.00 C ATOM 32 CD2 TRP A 2 -9.820 -10.650 -3.489 1.00 0.00 C ATOM 33 NE1 TRP A 2 -11.001 -11.542 -5.130 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.722 -11.128 -4.816 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.658 -10.147 -2.875 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.513 -11.110 -5.512 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -7.439 -10.126 -3.573 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.367 -10.608 -4.888 1.00 0.00 C ATOM 0 H TRP A 2 -12.731 -9.058 -3.911 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.013 -8.856 -0.907 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -11.025 -10.473 -0.946 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.544 -11.194 -1.441 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -12.930 -11.583 -4.083 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.268 -11.944 -6.029 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.704 -9.775 -1.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.463 -11.481 -6.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.553 -9.737 -3.094 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.426 -10.591 -5.419 1.00 0.00 H new ATOM 49 N LYS A 3 -11.738 -6.854 -2.373 1.00 0.00 N ATOM 50 CA LYS A 3 -10.773 -5.728 -2.516 1.00 0.00 C ATOM 51 C LYS A 3 -10.348 -5.233 -1.135 1.00 0.00 C ATOM 52 O LYS A 3 -9.332 -4.586 -0.974 1.00 0.00 O ATOM 53 CB LYS A 3 -11.543 -4.640 -3.268 1.00 0.00 C ATOM 54 CG LYS A 3 -10.560 -3.619 -3.841 1.00 0.00 C ATOM 55 CD LYS A 3 -11.322 -2.591 -4.681 1.00 0.00 C ATOM 56 CE LYS A 3 -10.730 -1.199 -4.446 1.00 0.00 C ATOM 57 NZ LYS A 3 -11.324 -0.743 -3.160 1.00 0.00 N ATOM 0 H LYS A 3 -12.691 -6.643 -2.667 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.865 -6.018 -3.045 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.130 -5.085 -4.071 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.245 -4.147 -2.596 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.026 -3.120 -3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.812 -4.123 -4.454 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.259 -2.851 -5.738 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.379 -2.598 -4.413 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.642 -1.237 -4.387 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.982 -0.520 -5.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.905 0.103 -3.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.919 -1.499 -2.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.564 -0.514 -2.488 1.00 0.00 H new ATOM 71 N LEU A 4 -11.127 -5.540 -0.141 1.00 0.00 N ATOM 72 CA LEU A 4 -10.788 -5.098 1.245 1.00 0.00 C ATOM 73 C LEU A 4 -9.382 -5.563 1.614 1.00 0.00 C ATOM 74 O LEU A 4 -8.757 -5.041 2.516 1.00 0.00 O ATOM 75 CB LEU A 4 -11.827 -5.759 2.160 1.00 0.00 C ATOM 76 CG LEU A 4 -12.102 -7.191 1.692 1.00 0.00 C ATOM 77 CD1 LEU A 4 -12.049 -8.146 2.887 1.00 0.00 C ATOM 78 CD2 LEU A 4 -13.492 -7.253 1.051 1.00 0.00 C ATOM 0 H LEU A 4 -11.988 -6.080 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.806 -4.012 1.339 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.465 -5.767 3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.751 -5.181 2.151 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.346 -7.486 0.964 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.245 -9.163 2.549 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.061 -8.100 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.803 -7.855 3.619 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.693 -8.271 0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.244 -6.957 1.783 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.530 -6.576 0.198 1.00 0.00 H new ATOM 90 N PHE A 5 -8.885 -6.543 0.922 1.00 0.00 N ATOM 91 CA PHE A 5 -7.521 -7.059 1.222 1.00 0.00 C ATOM 92 C PHE A 5 -6.461 -6.155 0.607 1.00 0.00 C ATOM 93 O PHE A 5 -5.372 -6.007 1.127 1.00 0.00 O ATOM 94 CB PHE A 5 -7.481 -8.448 0.589 1.00 0.00 C ATOM 95 CG PHE A 5 -7.690 -9.486 1.662 1.00 0.00 C ATOM 96 CD1 PHE A 5 -8.732 -9.335 2.582 1.00 0.00 C ATOM 97 CD2 PHE A 5 -6.838 -10.594 1.742 1.00 0.00 C ATOM 98 CE1 PHE A 5 -8.926 -10.293 3.583 1.00 0.00 C ATOM 99 CE2 PHE A 5 -7.032 -11.554 2.742 1.00 0.00 C ATOM 100 CZ PHE A 5 -8.075 -11.403 3.665 1.00 0.00 C ATOM 0 H PHE A 5 -9.366 -7.014 0.156 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.318 -7.091 2.292 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.254 -8.536 -0.174 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.524 -8.608 0.093 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.387 -8.479 2.520 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.032 -10.708 1.033 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.732 -10.177 4.293 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.378 -12.411 2.802 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.223 -12.142 4.439 1.00 0.00 H new ATOM 110 N LYS A 6 -6.779 -5.540 -0.486 1.00 0.00 N ATOM 111 CA LYS A 6 -5.800 -4.626 -1.140 1.00 0.00 C ATOM 112 C LYS A 6 -5.645 -3.362 -0.294 1.00 0.00 C ATOM 113 O LYS A 6 -4.750 -2.566 -0.495 1.00 0.00 O ATOM 114 CB LYS A 6 -6.410 -4.299 -2.503 1.00 0.00 C ATOM 115 CG LYS A 6 -5.294 -4.173 -3.543 1.00 0.00 C ATOM 116 CD LYS A 6 -5.326 -2.773 -4.155 1.00 0.00 C ATOM 117 CE LYS A 6 -4.223 -2.652 -5.209 1.00 0.00 C ATOM 118 NZ LYS A 6 -3.774 -1.234 -5.133 1.00 0.00 N ATOM 0 H LYS A 6 -7.677 -5.627 -0.962 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.810 -5.069 -1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.110 -5.081 -2.797 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.976 -3.369 -2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.326 -4.356 -3.077 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.421 -4.925 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.299 -2.585 -4.608 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.185 -2.021 -3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.402 -3.338 -5.002 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.598 -2.895 -6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.017 -1.072 -5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.575 -0.605 -5.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.416 -1.034 -4.177 1.00 0.00 H new ATOM 132 N LYS A 7 -6.515 -3.187 0.657 1.00 0.00 N ATOM 133 CA LYS A 7 -6.442 -1.992 1.543 1.00 0.00 C ATOM 134 C LYS A 7 -5.982 -2.417 2.941 1.00 0.00 C ATOM 135 O LYS A 7 -5.963 -1.629 3.867 1.00 0.00 O ATOM 136 CB LYS A 7 -7.877 -1.461 1.594 1.00 0.00 C ATOM 137 CG LYS A 7 -7.875 0.063 1.461 1.00 0.00 C ATOM 138 CD LYS A 7 -8.953 0.656 2.372 1.00 0.00 C ATOM 139 CE LYS A 7 -8.772 2.173 2.463 1.00 0.00 C ATOM 140 NZ LYS A 7 -8.956 2.666 1.070 1.00 0.00 N ATOM 0 H LYS A 7 -7.283 -3.827 0.862 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.739 -1.241 1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.466 -1.904 0.791 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.348 -1.752 2.533 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.897 0.461 1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.061 0.349 0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.943 0.421 1.981 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.888 0.212 3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.502 2.618 3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.785 2.431 2.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.234 3.668 1.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.064 2.565 0.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.699 2.110 0.600 1.00 0.00 H new ATOM 154 N ILE A 8 -5.622 -3.662 3.102 1.00 0.00 N ATOM 155 CA ILE A 8 -5.178 -4.143 4.441 1.00 0.00 C ATOM 156 C ILE A 8 -3.688 -3.844 4.659 1.00 0.00 C ATOM 157 O ILE A 8 -3.221 -3.792 5.779 1.00 0.00 O ATOM 158 CB ILE A 8 -5.448 -5.657 4.419 1.00 0.00 C ATOM 159 CG1 ILE A 8 -6.876 -5.918 4.906 1.00 0.00 C ATOM 160 CG2 ILE A 8 -4.460 -6.392 5.335 1.00 0.00 C ATOM 161 CD1 ILE A 8 -6.952 -5.695 6.418 1.00 0.00 C ATOM 0 H ILE A 8 -5.616 -4.366 2.364 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.704 -3.648 5.257 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.324 -6.024 3.400 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.572 -5.253 4.395 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.173 -6.938 4.663 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.665 -7.462 5.307 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.441 -6.209 4.993 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.571 -6.028 6.356 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.969 -5.881 6.763 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.268 -6.378 6.921 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.673 -4.667 6.649 1.00 0.00 H new ATOM 173 N GLY A 9 -2.934 -3.652 3.611 1.00 0.00 N ATOM 174 CA GLY A 9 -1.483 -3.367 3.808 1.00 0.00 C ATOM 175 C GLY A 9 -0.867 -2.798 2.528 1.00 0.00 C ATOM 176 O GLY A 9 -0.644 -3.508 1.567 1.00 0.00 O ATOM 0 H GLY A 9 -3.252 -3.679 2.642 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.354 -2.658 4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.963 -4.281 4.093 1.00 0.00 H new ATOM 180 N ILE A 10 -0.582 -1.522 2.513 1.00 0.00 N ATOM 181 CA ILE A 10 0.027 -0.903 1.308 1.00 0.00 C ATOM 182 C ILE A 10 1.274 -0.118 1.698 1.00 0.00 C ATOM 183 O ILE A 10 2.252 -0.076 0.981 1.00 0.00 O ATOM 184 CB ILE A 10 -1.035 0.042 0.753 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.909 0.602 1.886 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.915 -0.712 -0.240 1.00 0.00 C ATOM 187 CD1 ILE A 10 -3.012 1.481 1.293 1.00 0.00 C ATOM 0 H ILE A 10 -0.747 -0.882 3.290 1.00 0.00 H new ATOM 0 HA ILE A 10 0.327 -1.651 0.574 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.536 0.873 0.253 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.349 -0.215 2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.299 1.183 2.577 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.674 -0.039 -0.638 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.300 -1.089 -1.057 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.400 -1.548 0.265 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.632 1.878 2.097 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.562 2.306 0.740 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.629 0.886 0.619 1.00 0.00 H new ATOM 199 N GLY A 11 1.242 0.501 2.834 1.00 0.00 N ATOM 200 CA GLY A 11 2.422 1.286 3.288 1.00 0.00 C ATOM 201 C GLY A 11 3.668 0.428 3.147 1.00 0.00 C ATOM 202 O GLY A 11 4.698 0.867 2.673 1.00 0.00 O ATOM 0 H GLY A 11 0.448 0.501 3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.521 2.195 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.293 1.595 4.325 1.00 0.00 H new ATOM 206 N LYS A 12 3.571 -0.797 3.546 1.00 0.00 N ATOM 207 CA LYS A 12 4.738 -1.715 3.436 1.00 0.00 C ATOM 208 C LYS A 12 5.045 -1.983 1.962 1.00 0.00 C ATOM 209 O LYS A 12 6.070 -2.536 1.615 1.00 0.00 O ATOM 210 CB LYS A 12 4.307 -3.000 4.144 1.00 0.00 C ATOM 211 CG LYS A 12 3.295 -3.749 3.278 1.00 0.00 C ATOM 212 CD LYS A 12 2.432 -4.646 4.166 1.00 0.00 C ATOM 213 CE LYS A 12 2.384 -6.056 3.576 1.00 0.00 C ATOM 214 NZ LYS A 12 1.455 -5.957 2.417 1.00 0.00 N ATOM 0 H LYS A 12 2.730 -1.212 3.948 1.00 0.00 H new ATOM 0 HA LYS A 12 5.641 -1.298 3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.175 -3.631 4.334 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.867 -2.763 5.113 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.667 -3.040 2.738 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.813 -4.349 2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.841 -4.677 5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.424 -4.238 4.242 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.374 -6.386 3.261 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.025 -6.779 4.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.687 -6.649 2.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.054 -4.998 2.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.974 -6.155 1.538 1.00 0.00 H new ATOM 228 N PHE A 13 4.162 -1.577 1.095 1.00 0.00 N ATOM 229 CA PHE A 13 4.382 -1.782 -0.363 1.00 0.00 C ATOM 230 C PHE A 13 5.450 -0.821 -0.858 1.00 0.00 C ATOM 231 O PHE A 13 6.446 -1.207 -1.435 1.00 0.00 O ATOM 232 CB PHE A 13 3.034 -1.461 -1.009 1.00 0.00 C ATOM 233 CG PHE A 13 2.995 -2.017 -2.412 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.491 -3.299 -2.669 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.468 -1.246 -3.455 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.460 -3.813 -3.971 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.435 -1.760 -4.757 1.00 0.00 C ATOM 238 CZ PHE A 13 2.933 -3.044 -5.014 1.00 0.00 C ATOM 0 H PHE A 13 3.289 -1.108 1.336 1.00 0.00 H new ATOM 0 HA PHE A 13 4.718 -2.791 -0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.225 -1.888 -0.416 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.878 -0.382 -1.031 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.898 -3.892 -1.864 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.087 -0.255 -3.255 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.843 -4.803 -4.170 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.026 -1.167 -5.562 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.910 -3.441 -6.018 1.00 0.00 H new ATOM 248 N LEU A 14 5.238 0.430 -0.623 1.00 0.00 N ATOM 249 CA LEU A 14 6.227 1.453 -1.061 1.00 0.00 C ATOM 250 C LEU A 14 7.440 1.441 -0.130 1.00 0.00 C ATOM 251 O LEU A 14 8.443 2.076 -0.390 1.00 0.00 O ATOM 252 CB LEU A 14 5.492 2.790 -0.967 1.00 0.00 C ATOM 253 CG LEU A 14 4.777 3.082 -2.289 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.779 3.000 -3.443 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.661 2.056 -2.505 1.00 0.00 C ATOM 0 H LEU A 14 4.417 0.799 -0.143 1.00 0.00 H new ATOM 0 HA LEU A 14 6.595 1.265 -2.070 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.770 2.762 -0.151 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.198 3.589 -0.741 1.00 0.00 H new ATOM 0 HG LEU A 14 4.347 4.083 -2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.269 3.208 -4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.571 3.733 -3.290 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.212 2.000 -3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.152 2.264 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.089 1.054 -2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.946 2.118 -1.685 1.00 0.00 H new ATOM 267 N HIS A 15 7.358 0.715 0.948 1.00 0.00 N ATOM 268 CA HIS A 15 8.509 0.656 1.893 1.00 0.00 C ATOM 269 C HIS A 15 9.716 0.030 1.199 1.00 0.00 C ATOM 270 O HIS A 15 10.830 0.098 1.679 1.00 0.00 O ATOM 271 CB HIS A 15 8.038 -0.221 3.053 1.00 0.00 C ATOM 272 CG HIS A 15 7.168 0.591 3.970 1.00 0.00 C ATOM 273 ND1 HIS A 15 6.704 1.852 3.628 1.00 0.00 N ATOM 274 CD2 HIS A 15 6.668 0.335 5.222 1.00 0.00 C ATOM 275 CE1 HIS A 15 5.961 2.303 4.655 1.00 0.00 C ATOM 276 NE2 HIS A 15 5.907 1.417 5.653 1.00 0.00 N ATOM 0 H HIS A 15 6.545 0.160 1.217 1.00 0.00 H new ATOM 0 HA HIS A 15 8.812 1.644 2.238 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.484 -1.079 2.673 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.896 -0.612 3.600 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.839 -0.569 5.787 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.468 3.264 4.671 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.414 1.513 6.541 1.00 0.00 H new ATOM 284 N SER A 16 9.499 -0.563 0.061 1.00 0.00 N ATOM 285 CA SER A 16 10.627 -1.182 -0.686 1.00 0.00 C ATOM 286 C SER A 16 11.437 -0.090 -1.376 1.00 0.00 C ATOM 287 O SER A 16 12.625 -0.214 -1.591 1.00 0.00 O ATOM 288 CB SER A 16 9.962 -2.095 -1.715 1.00 0.00 C ATOM 289 OG SER A 16 10.945 -2.584 -2.619 1.00 0.00 O ATOM 0 H SER A 16 8.586 -0.646 -0.386 1.00 0.00 H new ATOM 0 HA SER A 16 11.311 -1.734 -0.042 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.468 -2.927 -1.213 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.192 -1.548 -2.259 1.00 0.00 H new ATOM 0 HG SER A 16 10.520 -3.171 -3.279 1.00 0.00 H new ATOM 295 N ALA A 17 10.788 0.982 -1.717 1.00 0.00 N ATOM 296 CA ALA A 17 11.495 2.107 -2.394 1.00 0.00 C ATOM 297 C ALA A 17 12.610 2.644 -1.501 1.00 0.00 C ATOM 298 O ALA A 17 13.470 3.382 -1.939 1.00 0.00 O ATOM 299 CB ALA A 17 10.430 3.181 -2.616 1.00 0.00 C ATOM 0 H ALA A 17 9.792 1.132 -1.557 1.00 0.00 H new ATOM 0 HA ALA A 17 11.956 1.793 -3.330 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.879 4.042 -3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.632 2.779 -3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.019 3.490 -1.655 1.00 0.00 H new ATOM 305 N LYS A 18 12.606 2.275 -0.255 1.00 0.00 N ATOM 306 CA LYS A 18 13.673 2.761 0.658 1.00 0.00 C ATOM 307 C LYS A 18 14.991 2.088 0.295 1.00 0.00 C ATOM 308 O LYS A 18 16.058 2.527 0.674 1.00 0.00 O ATOM 309 CB LYS A 18 13.220 2.361 2.061 1.00 0.00 C ATOM 310 CG LYS A 18 14.284 2.785 3.073 1.00 0.00 C ATOM 311 CD LYS A 18 14.225 1.862 4.291 1.00 0.00 C ATOM 312 CE LYS A 18 15.133 0.651 4.056 1.00 0.00 C ATOM 313 NZ LYS A 18 16.516 1.204 3.979 1.00 0.00 N ATOM 0 H LYS A 18 11.913 1.660 0.171 1.00 0.00 H new ATOM 0 HA LYS A 18 13.829 3.838 0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.267 2.835 2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.062 1.284 2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.273 2.741 2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.120 3.818 3.378 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.542 2.400 5.184 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.200 1.534 4.463 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.043 -0.071 4.867 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.865 0.132 3.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 17.180 0.543 4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 16.782 1.335 2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.552 2.120 4.470 1.00 0.00 H new ATOM 327 N LYS A 19 14.916 1.030 -0.455 1.00 0.00 N ATOM 328 CA LYS A 19 16.151 0.320 -0.877 1.00 0.00 C ATOM 329 C LYS A 19 16.797 1.081 -2.039 1.00 0.00 C ATOM 330 O LYS A 19 17.897 0.783 -2.460 1.00 0.00 O ATOM 331 CB LYS A 19 15.661 -1.066 -1.312 1.00 0.00 C ATOM 332 CG LYS A 19 16.645 -1.695 -2.302 1.00 0.00 C ATOM 333 CD LYS A 19 17.923 -2.098 -1.564 1.00 0.00 C ATOM 334 CE LYS A 19 17.893 -3.601 -1.276 1.00 0.00 C ATOM 335 NZ LYS A 19 17.530 -3.710 0.164 1.00 0.00 N ATOM 0 H LYS A 19 14.046 0.623 -0.797 1.00 0.00 H new ATOM 0 HA LYS A 19 16.905 0.247 -0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.552 -1.710 -0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.676 -0.983 -1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.194 -2.568 -2.774 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.879 -0.988 -3.097 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.797 -1.850 -2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 19 18.009 -1.540 -0.632 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.163 -4.109 -1.907 1.00 0.00 H new ATOM 0 HE3 LYS A 19 18.861 -4.060 -1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.654 -4.693 0.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 18.144 -3.086 0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.538 -3.427 0.294 1.00 0.00 H new ATOM 349 N PHE A 20 16.114 2.065 -2.551 1.00 0.00 N ATOM 350 CA PHE A 20 16.666 2.861 -3.681 1.00 0.00 C ATOM 351 C PHE A 20 16.732 4.341 -3.293 1.00 0.00 C ATOM 352 O PHE A 20 16.993 5.193 -4.120 1.00 0.00 O ATOM 353 CB PHE A 20 15.679 2.647 -4.829 1.00 0.00 C ATOM 354 CG PHE A 20 15.565 1.170 -5.117 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.720 0.386 -5.212 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.305 0.584 -5.283 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.616 -0.986 -5.475 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.200 -0.789 -5.545 1.00 0.00 C ATOM 359 CZ PHE A 20 15.356 -1.572 -5.642 1.00 0.00 C ATOM 0 H PHE A 20 15.189 2.354 -2.232 1.00 0.00 H new ATOM 0 HA PHE A 20 17.677 2.558 -3.953 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.703 3.055 -4.566 1.00 0.00 H new ATOM 0 HB3 PHE A 20 16.017 3.178 -5.719 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.692 0.839 -5.083 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.414 1.190 -5.209 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.507 -1.591 -5.549 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.228 -1.242 -5.672 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.276 -2.630 -5.846 1.00 0.00 H new HETATM 369 N NH2 A 21 16.503 4.684 -2.055 1.00 0.00 N TER 372 NH2 A 21