USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 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 ARG N :NH3+ 170:sc= -0.101 (180deg=-0.392) USER MOD Single : A 2 GLN : amide:sc= -2.55! C(o=-2.5!,f=-9!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -1.77 K(o=-1.8,f=-4.1!) USER MOD Single : A 9 ASN : amide:sc= -0.398 X(o=-0.4,f=-0.058) USER MOD Single : A 12 MET CE :methyl 178:sc= 0 (180deg=-0.00373) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -105:sc= 0.982 (180deg=-0.11) USER MOD Single : A 20 ASN : amide:sc= -0.096 K(o=-0.096,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -0.0142 X(o=-0.014,f=-0.14) USER MOD Single : A 29 MET CE :methyl 164:sc= -1.85 (180deg=-3.42!) USER MOD Single : A 30 HIS : no HD1:sc= -0.099 X(o=-0.099,f=-0.34) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.371 F(o=-1.3,f=-0.37) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 33.845 -3.788 -10.378 1.00 0.00 N ATOM 2 CA ARG A 1 33.364 -3.362 -9.075 1.00 0.00 C ATOM 3 C ARG A 1 31.932 -2.834 -9.184 1.00 0.00 C ATOM 4 O ARG A 1 31.477 -2.082 -8.323 1.00 0.00 O ATOM 5 CB ARG A 1 34.259 -2.270 -8.487 1.00 0.00 C ATOM 6 CG ARG A 1 34.567 -2.547 -7.014 1.00 0.00 C ATOM 7 CD ARG A 1 36.065 -2.418 -6.732 1.00 0.00 C ATOM 8 NE ARG A 1 36.383 -1.035 -6.307 1.00 0.00 N ATOM 9 CZ ARG A 1 37.603 -0.470 -6.422 1.00 0.00 C ATOM 10 NH1 ARG A 1 38.633 -1.164 -6.950 1.00 0.00 N ATOM 11 NH2 ARG A 1 37.774 0.773 -6.009 1.00 0.00 N ATOM 0 H1 ARG A 1 34.865 -3.984 -10.325 1.00 0.00 H new ATOM 0 H2 ARG A 1 33.342 -4.650 -10.669 1.00 0.00 H new ATOM 0 H3 ARG A 1 33.673 -3.035 -11.075 1.00 0.00 H new ATOM 0 HA ARG A 1 33.386 -4.229 -8.414 1.00 0.00 H new ATOM 0 HB2 ARG A 1 35.189 -2.214 -9.052 1.00 0.00 H new ATOM 0 HB3 ARG A 1 33.768 -1.302 -8.584 1.00 0.00 H new ATOM 0 HG2 ARG A 1 34.014 -1.849 -6.386 1.00 0.00 H new ATOM 0 HG3 ARG A 1 34.229 -3.549 -6.751 1.00 0.00 H new ATOM 0 HD2 ARG A 1 36.359 -3.123 -5.954 1.00 0.00 H new ATOM 0 HD3 ARG A 1 36.635 -2.673 -7.625 1.00 0.00 H new ATOM 0 HE ARG A 1 35.633 -0.475 -5.902 1.00 0.00 H new ATOM 0 HH11 ARG A 1 38.493 -2.124 -7.266 1.00 0.00 H new ATOM 0 HH12 ARG A 1 39.552 -0.729 -7.033 1.00 0.00 H new ATOM 0 HH21 ARG A 1 36.990 1.290 -5.611 1.00 0.00 H new ATOM 0 HH22 ARG A 1 38.690 1.215 -6.089 1.00 0.00 H new ATOM 24 N GLN A 2 31.263 -3.248 -10.249 1.00 0.00 N ATOM 25 CA GLN A 2 29.892 -2.826 -10.482 1.00 0.00 C ATOM 26 C GLN A 2 28.976 -4.045 -10.615 1.00 0.00 C ATOM 27 O GLN A 2 28.446 -4.312 -11.693 1.00 0.00 O ATOM 28 CB GLN A 2 29.796 -1.930 -11.719 1.00 0.00 C ATOM 29 CG GLN A 2 30.909 -0.880 -11.723 1.00 0.00 C ATOM 30 CD GLN A 2 30.580 0.263 -12.685 1.00 0.00 C ATOM 31 OE1 GLN A 2 29.495 0.354 -13.234 1.00 0.00 O ATOM 32 NE2 GLN A 2 31.575 1.128 -12.858 1.00 0.00 N ATOM 0 H GLN A 2 31.644 -3.871 -10.961 1.00 0.00 H new ATOM 0 HA GLN A 2 29.562 -2.240 -9.624 1.00 0.00 H new ATOM 0 HB2 GLN A 2 29.863 -2.540 -12.620 1.00 0.00 H new ATOM 0 HB3 GLN A 2 28.825 -1.436 -11.740 1.00 0.00 H new ATOM 0 HG2 GLN A 2 31.045 -0.485 -10.716 1.00 0.00 H new ATOM 0 HG3 GLN A 2 31.851 -1.345 -12.013 1.00 0.00 H new ATOM 0 HE21 GLN A 2 32.459 0.993 -12.367 1.00 0.00 H new ATOM 0 HE22 GLN A 2 31.454 1.926 -13.481 1.00 0.00 H new ATOM 41 N ILE A 3 28.818 -4.750 -9.505 1.00 0.00 N ATOM 42 CA ILE A 3 27.976 -5.933 -9.484 1.00 0.00 C ATOM 43 C ILE A 3 26.576 -5.550 -9.000 1.00 0.00 C ATOM 44 O ILE A 3 25.714 -6.411 -8.837 1.00 0.00 O ATOM 45 CB ILE A 3 28.630 -7.043 -8.656 1.00 0.00 C ATOM 46 CG1 ILE A 3 30.107 -6.737 -8.402 1.00 0.00 C ATOM 47 CG2 ILE A 3 28.433 -8.408 -9.316 1.00 0.00 C ATOM 48 CD1 ILE A 3 30.283 -5.895 -7.136 1.00 0.00 C ATOM 0 H ILE A 3 29.259 -4.524 -8.613 1.00 0.00 H new ATOM 0 HA ILE A 3 27.866 -6.339 -10.490 1.00 0.00 H new ATOM 0 HB ILE A 3 28.137 -7.082 -7.685 1.00 0.00 H new ATOM 0 HG12 ILE A 3 30.663 -7.669 -8.303 1.00 0.00 H new ATOM 0 HG13 ILE A 3 30.524 -6.206 -9.257 1.00 0.00 H new ATOM 0 HG21 ILE A 3 28.907 -9.178 -8.708 1.00 0.00 H new ATOM 0 HG22 ILE A 3 27.367 -8.619 -9.403 1.00 0.00 H new ATOM 0 HG23 ILE A 3 28.884 -8.401 -10.308 1.00 0.00 H new ATOM 0 HD11 ILE A 3 31.342 -5.692 -6.979 1.00 0.00 H new ATOM 0 HD12 ILE A 3 29.745 -4.953 -7.248 1.00 0.00 H new ATOM 0 HD13 ILE A 3 29.887 -6.440 -6.279 1.00 0.00 H new ATOM 60 N LYS A 4 26.394 -4.255 -8.783 1.00 0.00 N ATOM 61 CA LYS A 4 25.113 -3.747 -8.320 1.00 0.00 C ATOM 62 C LYS A 4 24.271 -3.327 -9.527 1.00 0.00 C ATOM 63 O LYS A 4 23.205 -2.734 -9.367 1.00 0.00 O ATOM 64 CB LYS A 4 25.319 -2.631 -7.295 1.00 0.00 C ATOM 65 CG LYS A 4 25.786 -3.198 -5.953 1.00 0.00 C ATOM 66 CD LYS A 4 27.294 -3.012 -5.773 1.00 0.00 C ATOM 67 CE LYS A 4 27.599 -1.732 -4.992 1.00 0.00 C ATOM 68 NZ LYS A 4 28.369 -0.785 -5.830 1.00 0.00 N ATOM 0 H LYS A 4 27.112 -3.543 -8.919 1.00 0.00 H new ATOM 0 HA LYS A 4 24.558 -4.527 -7.799 1.00 0.00 H new ATOM 0 HB2 LYS A 4 26.055 -1.920 -7.669 1.00 0.00 H new ATOM 0 HB3 LYS A 4 24.387 -2.082 -7.157 1.00 0.00 H new ATOM 0 HG2 LYS A 4 25.255 -2.702 -5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 4 25.537 -4.258 -5.896 1.00 0.00 H new ATOM 0 HD2 LYS A 4 27.710 -3.871 -5.247 1.00 0.00 H new ATOM 0 HD3 LYS A 4 27.778 -2.971 -6.749 1.00 0.00 H new ATOM 0 HE2 LYS A 4 26.668 -1.266 -4.668 1.00 0.00 H new ATOM 0 HE3 LYS A 4 28.165 -1.974 -4.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 28.568 0.078 -5.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 29.265 -1.226 -6.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 27.815 -0.541 -6.676 1.00 0.00 H new ATOM 81 N ILE A 5 24.781 -3.651 -10.706 1.00 0.00 N ATOM 82 CA ILE A 5 24.089 -3.314 -11.938 1.00 0.00 C ATOM 83 C ILE A 5 23.206 -4.490 -12.360 1.00 0.00 C ATOM 84 O ILE A 5 22.391 -4.363 -13.272 1.00 0.00 O ATOM 85 CB ILE A 5 25.088 -2.879 -13.012 1.00 0.00 C ATOM 86 CG1 ILE A 5 26.117 -1.902 -12.440 1.00 0.00 C ATOM 87 CG2 ILE A 5 24.366 -2.302 -14.231 1.00 0.00 C ATOM 88 CD1 ILE A 5 27.084 -1.426 -13.526 1.00 0.00 C ATOM 0 H ILE A 5 25.665 -4.143 -10.834 1.00 0.00 H new ATOM 0 HA ILE A 5 23.430 -2.459 -11.783 1.00 0.00 H new ATOM 0 HB ILE A 5 25.633 -3.761 -13.348 1.00 0.00 H new ATOM 0 HG12 ILE A 5 25.606 -1.045 -12.002 1.00 0.00 H new ATOM 0 HG13 ILE A 5 26.675 -2.384 -11.637 1.00 0.00 H new ATOM 0 HG21 ILE A 5 25.099 -2.001 -14.979 1.00 0.00 H new ATOM 0 HG22 ILE A 5 23.705 -3.059 -14.654 1.00 0.00 H new ATOM 0 HG23 ILE A 5 23.778 -1.435 -13.929 1.00 0.00 H new ATOM 0 HD11 ILE A 5 27.805 -0.733 -13.093 1.00 0.00 H new ATOM 0 HD12 ILE A 5 27.611 -2.283 -13.945 1.00 0.00 H new ATOM 0 HD13 ILE A 5 26.526 -0.923 -14.315 1.00 0.00 H new ATOM 100 N TRP A 6 23.397 -5.607 -11.674 1.00 0.00 N ATOM 101 CA TRP A 6 22.629 -6.805 -11.966 1.00 0.00 C ATOM 102 C TRP A 6 22.000 -7.294 -10.659 1.00 0.00 C ATOM 103 O TRP A 6 20.823 -7.651 -10.628 1.00 0.00 O ATOM 104 CB TRP A 6 23.500 -7.865 -12.643 1.00 0.00 C ATOM 105 CG TRP A 6 24.398 -7.316 -13.754 1.00 0.00 C ATOM 106 CD1 TRP A 6 25.716 -7.494 -13.913 1.00 0.00 C ATOM 107 CD2 TRP A 6 23.984 -6.489 -14.862 1.00 0.00 C ATOM 108 NE1 TRP A 6 26.182 -6.843 -15.037 1.00 0.00 N ATOM 109 CE2 TRP A 6 25.096 -6.213 -15.633 1.00 0.00 C ATOM 110 CE3 TRP A 6 22.715 -5.990 -15.202 1.00 0.00 C ATOM 111 CZ2 TRP A 6 25.049 -5.429 -16.793 1.00 0.00 C ATOM 112 CZ3 TRP A 6 22.685 -5.209 -16.364 1.00 0.00 C ATOM 113 CH2 TRP A 6 23.794 -4.922 -17.150 1.00 0.00 C ATOM 0 H TRP A 6 24.073 -5.708 -10.917 1.00 0.00 H new ATOM 0 HA TRP A 6 21.832 -6.587 -12.677 1.00 0.00 H new ATOM 0 HB2 TRP A 6 24.124 -8.344 -11.888 1.00 0.00 H new ATOM 0 HB3 TRP A 6 22.855 -8.638 -13.060 1.00 0.00 H new ATOM 0 HD1 TRP A 6 26.336 -8.074 -13.246 1.00 0.00 H new ATOM 0 HE1 TRP A 6 27.146 -6.827 -15.369 1.00 0.00 H new ATOM 0 HE3 TRP A 6 21.832 -6.193 -14.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 25.933 -5.227 -17.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 21.733 -4.801 -16.671 1.00 0.00 H new ATOM 0 HH2 TRP A 6 23.688 -4.310 -18.033 1.00 0.00 H new ATOM 124 N PHE A 7 22.813 -7.294 -9.613 1.00 0.00 N ATOM 125 CA PHE A 7 22.350 -7.732 -8.307 1.00 0.00 C ATOM 126 C PHE A 7 21.701 -6.580 -7.539 1.00 0.00 C ATOM 127 O PHE A 7 21.639 -6.604 -6.310 1.00 0.00 O ATOM 128 CB PHE A 7 23.581 -8.215 -7.536 1.00 0.00 C ATOM 129 CG PHE A 7 23.280 -9.299 -6.500 1.00 0.00 C ATOM 130 CD1 PHE A 7 22.949 -8.951 -5.227 1.00 0.00 C ATOM 131 CD2 PHE A 7 23.345 -10.611 -6.850 1.00 0.00 C ATOM 132 CE1 PHE A 7 22.670 -9.957 -4.265 1.00 0.00 C ATOM 133 CE2 PHE A 7 23.066 -11.618 -5.888 1.00 0.00 C ATOM 134 CZ PHE A 7 22.735 -11.269 -4.616 1.00 0.00 C ATOM 0 H PHE A 7 23.789 -6.998 -9.643 1.00 0.00 H new ATOM 0 HA PHE A 7 21.606 -8.520 -8.421 1.00 0.00 H new ATOM 0 HB2 PHE A 7 24.314 -8.599 -8.246 1.00 0.00 H new ATOM 0 HB3 PHE A 7 24.039 -7.363 -7.033 1.00 0.00 H new ATOM 0 HD1 PHE A 7 22.898 -7.909 -4.948 1.00 0.00 H new ATOM 0 HD2 PHE A 7 23.609 -10.888 -7.860 1.00 0.00 H new ATOM 0 HE1 PHE A 7 22.406 -9.680 -3.255 1.00 0.00 H new ATOM 0 HE2 PHE A 7 23.117 -12.660 -6.167 1.00 0.00 H new ATOM 0 HZ PHE A 7 22.524 -12.035 -3.884 1.00 0.00 H new ATOM 144 N GLN A 8 21.234 -5.597 -8.294 1.00 0.00 N ATOM 145 CA GLN A 8 20.592 -4.436 -7.700 1.00 0.00 C ATOM 146 C GLN A 8 19.691 -3.745 -8.726 1.00 0.00 C ATOM 147 O GLN A 8 19.442 -2.544 -8.630 1.00 0.00 O ATOM 148 CB GLN A 8 21.631 -3.463 -7.138 1.00 0.00 C ATOM 149 CG GLN A 8 21.260 -3.025 -5.720 1.00 0.00 C ATOM 150 CD GLN A 8 22.513 -2.779 -4.877 1.00 0.00 C ATOM 151 OE1 GLN A 8 23.334 -3.656 -4.669 1.00 0.00 O ATOM 152 NE2 GLN A 8 22.614 -1.539 -4.407 1.00 0.00 N ATOM 0 H GLN A 8 21.287 -5.580 -9.312 1.00 0.00 H new ATOM 0 HA GLN A 8 19.972 -4.773 -6.869 1.00 0.00 H new ATOM 0 HB2 GLN A 8 22.612 -3.937 -7.131 1.00 0.00 H new ATOM 0 HB3 GLN A 8 21.704 -2.589 -7.785 1.00 0.00 H new ATOM 0 HG2 GLN A 8 20.661 -2.115 -5.762 1.00 0.00 H new ATOM 0 HG3 GLN A 8 20.644 -3.791 -5.248 1.00 0.00 H new ATOM 0 HE21 GLN A 8 21.890 -0.853 -4.619 1.00 0.00 H new ATOM 0 HE22 GLN A 8 23.416 -1.274 -3.834 1.00 0.00 H new ATOM 161 N ASN A 9 19.228 -4.533 -9.685 1.00 0.00 N ATOM 162 CA ASN A 9 18.359 -4.012 -10.727 1.00 0.00 C ATOM 163 C ASN A 9 17.100 -4.876 -10.816 1.00 0.00 C ATOM 164 O ASN A 9 17.159 -6.022 -11.260 1.00 0.00 O ATOM 165 CB ASN A 9 19.053 -4.046 -12.091 1.00 0.00 C ATOM 166 CG ASN A 9 19.350 -2.631 -12.591 1.00 0.00 C ATOM 167 OD1 ASN A 9 19.131 -2.294 -13.742 1.00 0.00 O ATOM 168 ND2 ASN A 9 19.859 -1.825 -11.663 1.00 0.00 N ATOM 0 H ASN A 9 19.438 -5.528 -9.763 1.00 0.00 H new ATOM 0 HA ASN A 9 18.110 -2.981 -10.474 1.00 0.00 H new ATOM 0 HB2 ASN A 9 19.982 -4.611 -12.016 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.421 -4.565 -12.812 1.00 0.00 H new ATOM 0 HD21 ASN A 9 20.091 -0.860 -11.897 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.017 -2.172 -10.717 1.00 0.00 H new ATOM 175 N ARG A 10 15.989 -4.294 -10.386 1.00 0.00 N ATOM 176 CA ARG A 10 14.718 -4.996 -10.411 1.00 0.00 C ATOM 177 C ARG A 10 13.636 -4.158 -9.728 1.00 0.00 C ATOM 178 O ARG A 10 12.462 -4.247 -10.083 1.00 0.00 O ATOM 179 CB ARG A 10 14.824 -6.352 -9.708 1.00 0.00 C ATOM 180 CG ARG A 10 15.627 -6.236 -8.411 1.00 0.00 C ATOM 181 CD ARG A 10 14.724 -5.837 -7.241 1.00 0.00 C ATOM 182 NE ARG A 10 15.456 -4.939 -6.321 1.00 0.00 N ATOM 183 CZ ARG A 10 15.177 -4.811 -5.006 1.00 0.00 C ATOM 184 NH1 ARG A 10 14.179 -5.527 -4.445 1.00 0.00 N ATOM 185 NH2 ARG A 10 15.896 -3.978 -4.277 1.00 0.00 N ATOM 0 H ARG A 10 15.944 -3.344 -10.018 1.00 0.00 H new ATOM 0 HA ARG A 10 14.450 -5.161 -11.455 1.00 0.00 H new ATOM 0 HB2 ARG A 10 13.826 -6.731 -9.489 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.301 -7.073 -10.372 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.112 -7.188 -8.193 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.418 -5.496 -8.534 1.00 0.00 H new ATOM 0 HD2 ARG A 10 13.830 -5.338 -7.615 1.00 0.00 H new ATOM 0 HD3 ARG A 10 14.393 -6.727 -6.706 1.00 0.00 H new ATOM 0 HE ARG A 10 16.219 -4.381 -6.704 1.00 0.00 H new ATOM 0 HH11 ARG A 10 13.630 -6.170 -5.015 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.974 -5.425 -3.451 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.649 -3.443 -4.708 1.00 0.00 H new ATOM 0 HH22 ARG A 10 15.698 -3.870 -3.282 1.00 0.00 H new ATOM 198 N ARG A 11 14.069 -3.364 -8.760 1.00 0.00 N ATOM 199 CA ARG A 11 13.152 -2.512 -8.024 1.00 0.00 C ATOM 200 C ARG A 11 12.856 -1.239 -8.820 1.00 0.00 C ATOM 201 O ARG A 11 12.904 -0.136 -8.275 1.00 0.00 O ATOM 202 CB ARG A 11 13.728 -2.129 -6.659 1.00 0.00 C ATOM 203 CG ARG A 11 12.612 -1.809 -5.662 1.00 0.00 C ATOM 204 CD ARG A 11 13.019 -2.199 -4.241 1.00 0.00 C ATOM 205 NE ARG A 11 13.221 -0.985 -3.420 1.00 0.00 N ATOM 206 CZ ARG A 11 12.225 -0.311 -2.806 1.00 0.00 C ATOM 207 NH1 ARG A 11 10.946 -0.729 -2.916 1.00 0.00 N ATOM 208 NH2 ARG A 11 12.520 0.762 -2.098 1.00 0.00 N ATOM 0 H ARG A 11 15.044 -3.293 -8.468 1.00 0.00 H new ATOM 0 HA ARG A 11 12.230 -3.073 -7.871 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.339 -2.946 -6.276 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.383 -1.265 -6.767 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.381 -0.744 -5.699 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.704 -2.342 -5.943 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.249 -2.827 -3.793 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.936 -2.788 -4.265 1.00 0.00 H new ATOM 0 HE ARG A 11 14.173 -0.635 -3.311 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.726 -1.559 -3.466 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.199 -0.214 -2.449 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.489 1.071 -2.021 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.779 1.282 -1.628 1.00 0.00 H new ATOM 221 N MET A 12 12.557 -1.432 -10.096 1.00 0.00 N ATOM 222 CA MET A 12 12.255 -0.313 -10.972 1.00 0.00 C ATOM 223 C MET A 12 10.857 -0.455 -11.579 1.00 0.00 C ATOM 224 O MET A 12 10.429 0.390 -12.364 1.00 0.00 O ATOM 225 CB MET A 12 13.294 -0.246 -12.092 1.00 0.00 C ATOM 226 CG MET A 12 14.545 0.509 -11.635 1.00 0.00 C ATOM 227 SD MET A 12 14.738 2.005 -12.589 1.00 0.00 S ATOM 228 CE MET A 12 13.427 2.992 -11.888 1.00 0.00 C ATOM 0 H MET A 12 12.517 -2.347 -10.545 1.00 0.00 H new ATOM 0 HA MET A 12 12.284 0.604 -10.383 1.00 0.00 H new ATOM 0 HB2 MET A 12 13.566 -1.255 -12.401 1.00 0.00 H new ATOM 0 HB3 MET A 12 12.864 0.249 -12.963 1.00 0.00 H new ATOM 0 HG2 MET A 12 14.467 0.751 -10.575 1.00 0.00 H new ATOM 0 HG3 MET A 12 15.425 -0.123 -11.753 1.00 0.00 H new ATOM 0 HE1 MET A 12 13.429 3.980 -12.349 1.00 0.00 H new ATOM 0 HE2 MET A 12 12.468 2.507 -12.072 1.00 0.00 H new ATOM 0 HE3 MET A 12 13.582 3.093 -10.814 1.00 0.00 H new ATOM 238 N LYS A 13 10.186 -1.530 -11.194 1.00 0.00 N ATOM 239 CA LYS A 13 8.847 -1.794 -11.692 1.00 0.00 C ATOM 240 C LYS A 13 7.950 -2.224 -10.528 1.00 0.00 C ATOM 241 O LYS A 13 6.919 -1.605 -10.272 1.00 0.00 O ATOM 242 CB LYS A 13 8.889 -2.805 -12.840 1.00 0.00 C ATOM 243 CG LYS A 13 7.781 -2.528 -13.856 1.00 0.00 C ATOM 244 CD LYS A 13 8.208 -1.450 -14.855 1.00 0.00 C ATOM 245 CE LYS A 13 7.234 -0.269 -14.836 1.00 0.00 C ATOM 246 NZ LYS A 13 7.483 0.625 -15.990 1.00 0.00 N ATOM 0 H LYS A 13 10.544 -2.229 -10.543 1.00 0.00 H new ATOM 0 HA LYS A 13 8.413 -0.887 -12.113 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.860 -2.759 -13.334 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.780 -3.815 -12.444 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.535 -3.446 -14.390 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.878 -2.209 -13.336 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.212 -1.102 -14.613 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.251 -1.875 -15.858 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.208 -0.635 -14.867 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.346 0.288 -13.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.814 1.421 -15.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.456 0.989 -15.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.353 0.094 -16.875 1.00 0.00 H new ATOM 259 N TRP A 14 8.377 -3.281 -9.854 1.00 0.00 N ATOM 260 CA TRP A 14 7.627 -3.802 -8.724 1.00 0.00 C ATOM 261 C TRP A 14 8.212 -3.193 -7.447 1.00 0.00 C ATOM 262 O TRP A 14 8.481 -3.907 -6.482 1.00 0.00 O ATOM 263 CB TRP A 14 7.636 -5.331 -8.715 1.00 0.00 C ATOM 264 CG TRP A 14 7.687 -5.961 -10.109 1.00 0.00 C ATOM 265 CD1 TRP A 14 6.679 -6.497 -10.809 1.00 0.00 C ATOM 266 CD2 TRP A 14 8.854 -6.098 -10.949 1.00 0.00 C ATOM 267 NE1 TRP A 14 7.108 -6.968 -12.034 1.00 0.00 N ATOM 268 CE2 TRP A 14 8.472 -6.717 -12.121 1.00 0.00 C ATOM 269 CE3 TRP A 14 10.186 -5.711 -10.724 1.00 0.00 C ATOM 270 CZ2 TRP A 14 9.363 -7.005 -13.161 1.00 0.00 C ATOM 271 CZ3 TRP A 14 11.065 -6.006 -11.774 1.00 0.00 C ATOM 272 CH2 TRP A 14 10.697 -6.629 -12.960 1.00 0.00 C ATOM 0 H TRP A 14 9.234 -3.791 -10.069 1.00 0.00 H new ATOM 0 HA TRP A 14 6.577 -3.519 -8.796 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.495 -5.676 -8.140 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.744 -5.686 -8.199 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.659 -6.554 -10.459 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.530 -7.417 -12.744 1.00 0.00 H new ATOM 0 HE3 TRP A 14 10.506 -5.225 -9.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 9.039 -7.491 -14.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 12.102 -5.730 -11.653 1.00 0.00 H new ATOM 0 HH2 TRP A 14 11.436 -6.822 -13.723 1.00 0.00 H new ATOM 283 N LYS A 15 8.392 -1.881 -7.484 1.00 0.00 N ATOM 284 CA LYS A 15 8.940 -1.169 -6.343 1.00 0.00 C ATOM 285 C LYS A 15 7.834 -0.347 -5.680 1.00 0.00 C ATOM 286 O LYS A 15 7.945 0.025 -4.512 1.00 0.00 O ATOM 287 CB LYS A 15 10.155 -0.339 -6.762 1.00 0.00 C ATOM 288 CG LYS A 15 9.763 0.730 -7.783 1.00 0.00 C ATOM 289 CD LYS A 15 10.802 1.853 -7.827 1.00 0.00 C ATOM 290 CE LYS A 15 10.133 3.208 -8.066 1.00 0.00 C ATOM 291 NZ LYS A 15 11.141 4.221 -8.457 1.00 0.00 N ATOM 0 H LYS A 15 8.168 -1.293 -8.287 1.00 0.00 H new ATOM 0 HA LYS A 15 9.306 -1.873 -5.596 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.596 0.135 -5.885 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.917 -0.992 -7.188 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.669 0.278 -8.770 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.787 1.142 -7.527 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.357 1.877 -6.889 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.524 1.655 -8.619 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.379 3.115 -8.848 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.617 3.530 -7.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.671 5.135 -8.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.845 4.321 -7.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.615 3.919 -9.332 1.00 0.00 H new ATOM 304 N LYS A 16 6.791 -0.086 -6.454 1.00 0.00 N ATOM 305 CA LYS A 16 5.664 0.686 -5.957 1.00 0.00 C ATOM 306 C LYS A 16 4.970 -0.094 -4.839 1.00 0.00 C ATOM 307 O LYS A 16 4.334 0.496 -3.967 1.00 0.00 O ATOM 308 CB LYS A 16 4.731 1.075 -7.106 1.00 0.00 C ATOM 309 CG LYS A 16 4.418 2.572 -7.077 1.00 0.00 C ATOM 310 CD LYS A 16 3.477 2.913 -5.920 1.00 0.00 C ATOM 311 CE LYS A 16 4.098 3.967 -5.000 1.00 0.00 C ATOM 312 NZ LYS A 16 4.513 3.355 -3.718 1.00 0.00 N ATOM 0 H LYS A 16 6.702 -0.395 -7.422 1.00 0.00 H new ATOM 0 HA LYS A 16 6.008 1.626 -5.525 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.193 0.815 -8.058 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.805 0.505 -7.036 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.344 3.139 -6.977 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.962 2.870 -8.021 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.530 3.281 -6.314 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.256 2.011 -5.349 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.960 4.422 -5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.379 4.765 -4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.840 3.622 -2.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.528 2.320 -3.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.463 3.693 -3.464 1.00 0.00 H new ATOM 325 N ARG A 17 5.117 -1.410 -4.900 1.00 0.00 N ATOM 326 CA ARG A 17 4.512 -2.277 -3.904 1.00 0.00 C ATOM 327 C ARG A 17 3.007 -2.400 -4.150 1.00 0.00 C ATOM 328 O ARG A 17 2.242 -2.669 -3.224 1.00 0.00 O ATOM 329 CB ARG A 17 4.747 -1.741 -2.490 1.00 0.00 C ATOM 330 CG ARG A 17 6.200 -1.293 -2.309 1.00 0.00 C ATOM 331 CD ARG A 17 6.927 -2.183 -1.301 1.00 0.00 C ATOM 332 NE ARG A 17 7.692 -1.349 -0.347 1.00 0.00 N ATOM 333 CZ ARG A 17 8.471 -1.845 0.637 1.00 0.00 C ATOM 334 NH1 ARG A 17 8.595 -3.178 0.807 1.00 0.00 N ATOM 335 NH2 ARG A 17 9.111 -1.006 1.431 1.00 0.00 N ATOM 0 H ARG A 17 5.646 -1.896 -5.624 1.00 0.00 H new ATOM 0 HA ARG A 17 4.980 -3.258 -3.992 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.077 -0.902 -2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.507 -2.514 -1.760 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.717 -1.327 -3.268 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.225 -0.257 -1.970 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.207 -2.799 -0.762 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.600 -2.863 -1.823 1.00 0.00 H new ATOM 0 HE ARG A 17 7.626 -0.335 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.098 -3.819 0.189 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.186 -3.544 1.553 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.012 0.000 1.296 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.704 -1.364 2.180 1.00 0.00 H new ATOM 348 N VAL A 18 2.626 -2.200 -5.404 1.00 0.00 N ATOM 349 CA VAL A 18 1.227 -2.285 -5.784 1.00 0.00 C ATOM 350 C VAL A 18 0.851 -3.752 -6.004 1.00 0.00 C ATOM 351 O VAL A 18 -0.070 -4.262 -5.369 1.00 0.00 O ATOM 352 CB VAL A 18 0.964 -1.409 -7.010 1.00 0.00 C ATOM 353 CG1 VAL A 18 -0.466 -1.597 -7.521 1.00 0.00 C ATOM 354 CG2 VAL A 18 1.247 0.062 -6.703 1.00 0.00 C ATOM 0 H VAL A 18 3.263 -1.979 -6.169 1.00 0.00 H new ATOM 0 HA VAL A 18 0.590 -1.903 -4.986 1.00 0.00 H new ATOM 0 HB VAL A 18 1.646 -1.724 -7.800 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.627 -0.963 -8.393 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.619 -2.640 -7.797 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.172 -1.322 -6.737 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.052 0.663 -7.591 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.601 0.395 -5.891 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.290 0.178 -6.408 1.00 0.00 H new ATOM 364 N PHE A 19 1.584 -4.387 -6.906 1.00 0.00 N ATOM 365 CA PHE A 19 1.340 -5.786 -7.219 1.00 0.00 C ATOM 366 C PHE A 19 1.277 -6.629 -5.944 1.00 0.00 C ATOM 367 O PHE A 19 0.722 -7.727 -5.949 1.00 0.00 O ATOM 368 CB PHE A 19 2.513 -6.264 -8.076 1.00 0.00 C ATOM 369 CG PHE A 19 2.861 -5.327 -9.233 1.00 0.00 C ATOM 370 CD1 PHE A 19 1.911 -4.993 -10.146 1.00 0.00 C ATOM 371 CD2 PHE A 19 4.121 -4.828 -9.350 1.00 0.00 C ATOM 372 CE1 PHE A 19 2.234 -4.123 -11.222 1.00 0.00 C ATOM 373 CE2 PHE A 19 4.444 -3.958 -10.425 1.00 0.00 C ATOM 374 CZ PHE A 19 3.493 -3.624 -11.338 1.00 0.00 C ATOM 0 H PHE A 19 2.347 -3.959 -7.431 1.00 0.00 H new ATOM 0 HA PHE A 19 0.388 -5.891 -7.739 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.390 -6.380 -7.440 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.278 -7.249 -8.478 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.910 -5.389 -10.054 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.876 -5.094 -8.625 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.479 -3.858 -11.948 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.444 -3.562 -10.517 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.738 -2.962 -12.155 1.00 0.00 H new ATOM 384 N ASN A 20 1.854 -6.085 -4.883 1.00 0.00 N ATOM 385 CA ASN A 20 1.870 -6.774 -3.604 1.00 0.00 C ATOM 386 C ASN A 20 0.496 -6.646 -2.942 1.00 0.00 C ATOM 387 O ASN A 20 -0.125 -7.649 -2.595 1.00 0.00 O ATOM 388 CB ASN A 20 2.908 -6.161 -2.661 1.00 0.00 C ATOM 389 CG ASN A 20 3.450 -7.209 -1.686 1.00 0.00 C ATOM 390 OD1 ASN A 20 3.015 -8.348 -1.654 1.00 0.00 O ATOM 391 ND2 ASN A 20 4.421 -6.761 -0.896 1.00 0.00 N ATOM 0 H ASN A 20 2.314 -5.175 -4.883 1.00 0.00 H new ATOM 0 HA ASN A 20 2.121 -7.819 -3.787 1.00 0.00 H new ATOM 0 HB2 ASN A 20 3.729 -5.741 -3.242 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.458 -5.339 -2.104 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.849 -7.384 -0.211 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.738 -5.795 -0.975 1.00 0.00 H new ATOM 398 N ASP A 21 0.064 -5.403 -2.788 1.00 0.00 N ATOM 399 CA ASP A 21 -1.225 -5.130 -2.175 1.00 0.00 C ATOM 400 C ASP A 21 -2.285 -4.985 -3.268 1.00 0.00 C ATOM 401 O ASP A 21 -3.306 -4.330 -3.065 1.00 0.00 O ATOM 402 CB ASP A 21 -1.189 -3.827 -1.375 1.00 0.00 C ATOM 403 CG ASP A 21 0.033 -3.656 -0.471 1.00 0.00 C ATOM 404 OD1 ASP A 21 0.813 -2.704 -0.624 1.00 0.00 O ATOM 405 OD2 ASP A 21 0.173 -4.564 0.436 1.00 0.00 O ATOM 0 H ASP A 21 0.583 -4.574 -3.077 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.462 -5.957 -1.506 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.227 -2.990 -2.072 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.087 -3.771 -0.760 1.00 0.00 H new ATOM 411 N ALA A 22 -2.006 -5.606 -4.404 1.00 0.00 N ATOM 412 CA ALA A 22 -2.923 -5.555 -5.531 1.00 0.00 C ATOM 413 C ALA A 22 -4.195 -6.331 -5.183 1.00 0.00 C ATOM 414 O ALA A 22 -5.274 -6.019 -5.684 1.00 0.00 O ATOM 415 CB ALA A 22 -2.230 -6.101 -6.780 1.00 0.00 C ATOM 0 H ALA A 22 -1.158 -6.148 -4.569 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.212 -4.526 -5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.918 -6.062 -7.624 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.350 -5.497 -7.001 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.927 -7.133 -6.606 1.00 0.00 H new ATOM 421 N ARG A 23 -4.026 -7.329 -4.328 1.00 0.00 N ATOM 422 CA ARG A 23 -5.146 -8.153 -3.907 1.00 0.00 C ATOM 423 C ARG A 23 -5.676 -7.679 -2.553 1.00 0.00 C ATOM 424 O ARG A 23 -5.244 -8.167 -1.509 1.00 0.00 O ATOM 425 CB ARG A 23 -4.739 -9.624 -3.802 1.00 0.00 C ATOM 426 CG ARG A 23 -3.695 -9.826 -2.702 1.00 0.00 C ATOM 427 CD ARG A 23 -4.290 -10.589 -1.516 1.00 0.00 C ATOM 428 NE ARG A 23 -3.840 -9.978 -0.245 1.00 0.00 N ATOM 429 CZ ARG A 23 -4.283 -10.353 0.973 1.00 0.00 C ATOM 430 NH1 ARG A 23 -5.192 -11.344 1.097 1.00 0.00 N ATOM 431 NH2 ARG A 23 -3.813 -9.738 2.043 1.00 0.00 N ATOM 0 H ARG A 23 -3.129 -7.586 -3.915 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.928 -8.057 -4.660 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.617 -10.234 -3.591 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.337 -9.963 -4.757 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.842 -10.375 -3.101 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.323 -8.858 -2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.378 -10.573 -1.572 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.984 -11.634 -1.555 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.152 -9.227 -0.293 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.549 -11.815 0.266 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.521 -11.621 2.022 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.125 -8.991 1.941 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.138 -10.009 2.971 1.00 0.00 H new ATOM 444 N ASP A 24 -6.601 -6.733 -2.613 1.00 0.00 N ATOM 445 CA ASP A 24 -7.194 -6.188 -1.404 1.00 0.00 C ATOM 446 C ASP A 24 -8.297 -5.197 -1.783 1.00 0.00 C ATOM 447 O ASP A 24 -9.465 -5.413 -1.464 1.00 0.00 O ATOM 448 CB ASP A 24 -6.153 -5.439 -0.569 1.00 0.00 C ATOM 449 CG ASP A 24 -5.857 -6.054 0.799 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.762 -7.282 0.940 1.00 0.00 O ATOM 451 OD2 ASP A 24 -5.719 -5.205 1.761 1.00 0.00 O ATOM 0 H ASP A 24 -6.955 -6.330 -3.481 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.595 -7.018 -0.822 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.224 -5.387 -1.136 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.495 -4.414 -0.423 1.00 0.00 H new ATOM 457 N ILE A 25 -7.887 -4.134 -2.458 1.00 0.00 N ATOM 458 CA ILE A 25 -8.826 -3.110 -2.885 1.00 0.00 C ATOM 459 C ILE A 25 -8.407 -2.580 -4.258 1.00 0.00 C ATOM 460 O ILE A 25 -9.069 -1.709 -4.819 1.00 0.00 O ATOM 461 CB ILE A 25 -8.952 -2.022 -1.817 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.639 -2.563 -0.561 1.00 0.00 C ATOM 463 CG2 ILE A 25 -9.666 -0.788 -2.374 1.00 0.00 C ATOM 464 CD1 ILE A 25 -8.614 -3.140 0.418 1.00 0.00 C ATOM 0 H ILE A 25 -6.917 -3.959 -2.720 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.825 -3.531 -2.998 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.949 -1.711 -1.526 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.201 -1.764 -0.077 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.357 -3.335 -0.838 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.743 -0.029 -1.595 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.099 -0.388 -3.215 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.665 -1.066 -2.709 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.128 -3.518 1.302 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.071 -3.954 -0.062 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -7.912 -2.360 0.712 1.00 0.00 H new ATOM 476 N ILE A 26 -7.309 -3.127 -4.758 1.00 0.00 N ATOM 477 CA ILE A 26 -6.794 -2.720 -6.054 1.00 0.00 C ATOM 478 C ILE A 26 -7.511 -3.507 -7.154 1.00 0.00 C ATOM 479 O ILE A 26 -6.988 -3.657 -8.256 1.00 0.00 O ATOM 480 CB ILE A 26 -5.271 -2.859 -6.093 1.00 0.00 C ATOM 481 CG1 ILE A 26 -4.612 -1.967 -5.038 1.00 0.00 C ATOM 482 CG2 ILE A 26 -4.731 -2.581 -7.497 1.00 0.00 C ATOM 483 CD1 ILE A 26 -5.126 -0.529 -5.138 1.00 0.00 C ATOM 0 H ILE A 26 -6.762 -3.849 -4.289 1.00 0.00 H new ATOM 0 HA ILE A 26 -7.000 -1.664 -6.231 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.015 -3.890 -5.848 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.817 -2.362 -4.043 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.530 -1.980 -5.170 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.646 -2.687 -7.497 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.165 -3.291 -8.201 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.997 -1.567 -7.795 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.642 0.084 -4.378 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.898 -0.129 -6.126 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.205 -0.516 -4.982 1.00 0.00 H new ATOM 495 N GLN A 27 -8.698 -3.989 -6.813 1.00 0.00 N ATOM 496 CA GLN A 27 -9.492 -4.756 -7.758 1.00 0.00 C ATOM 497 C GLN A 27 -9.190 -6.250 -7.615 1.00 0.00 C ATOM 498 O GLN A 27 -9.650 -7.059 -8.418 1.00 0.00 O ATOM 499 CB GLN A 27 -9.248 -4.282 -9.192 1.00 0.00 C ATOM 500 CG GLN A 27 -10.378 -4.735 -10.119 1.00 0.00 C ATOM 501 CD GLN A 27 -10.008 -4.506 -11.586 1.00 0.00 C ATOM 502 OE1 GLN A 27 -8.949 -4.893 -12.054 1.00 0.00 O ATOM 503 NE2 GLN A 27 -10.937 -3.859 -12.284 1.00 0.00 N ATOM 0 H GLN A 27 -9.128 -3.863 -5.897 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.546 -4.595 -7.532 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.171 -3.195 -9.211 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.297 -4.676 -9.552 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.587 -5.792 -9.954 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.290 -4.188 -9.881 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.801 -3.563 -11.831 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.785 -3.659 -13.273 1.00 0.00 H new ATOM 512 N ARG A 28 -8.419 -6.569 -6.585 1.00 0.00 N ATOM 513 CA ARG A 28 -8.051 -7.950 -6.326 1.00 0.00 C ATOM 514 C ARG A 28 -6.962 -8.400 -7.303 1.00 0.00 C ATOM 515 O ARG A 28 -6.998 -9.524 -7.802 1.00 0.00 O ATOM 516 CB ARG A 28 -9.261 -8.877 -6.460 1.00 0.00 C ATOM 517 CG ARG A 28 -10.544 -8.170 -6.020 1.00 0.00 C ATOM 518 CD ARG A 28 -11.444 -9.115 -5.221 1.00 0.00 C ATOM 519 NE ARG A 28 -12.360 -8.334 -4.359 1.00 0.00 N ATOM 520 CZ ARG A 28 -13.548 -7.839 -4.770 1.00 0.00 C ATOM 521 NH1 ARG A 28 -13.973 -8.040 -6.035 1.00 0.00 N ATOM 522 NH2 ARG A 28 -14.285 -7.156 -3.915 1.00 0.00 N ATOM 0 H ARG A 28 -8.039 -5.895 -5.921 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.675 -8.008 -5.304 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -9.359 -9.206 -7.495 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -9.108 -9.771 -5.855 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -10.294 -7.300 -5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -11.081 -7.804 -6.895 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -12.019 -9.744 -5.901 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.835 -9.780 -4.609 1.00 0.00 H new ATOM 0 HE ARG A 28 -12.077 -8.159 -3.395 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -13.396 -8.569 -6.689 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.871 -7.663 -6.337 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -13.955 -7.009 -2.961 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.185 -6.775 -4.208 1.00 0.00 H new ATOM 535 N MET A 29 -6.020 -7.501 -7.544 1.00 0.00 N ATOM 536 CA MET A 29 -4.922 -7.793 -8.451 1.00 0.00 C ATOM 537 C MET A 29 -5.422 -8.518 -9.702 1.00 0.00 C ATOM 538 O MET A 29 -4.674 -9.261 -10.333 1.00 0.00 O ATOM 539 CB MET A 29 -3.886 -8.663 -7.736 1.00 0.00 C ATOM 540 CG MET A 29 -4.498 -9.994 -7.296 1.00 0.00 C ATOM 541 SD MET A 29 -3.211 -11.111 -6.763 1.00 0.00 S ATOM 542 CE MET A 29 -2.051 -9.941 -6.076 1.00 0.00 C ATOM 0 H MET A 29 -5.994 -6.570 -7.128 1.00 0.00 H new ATOM 0 HA MET A 29 -4.468 -6.850 -8.757 1.00 0.00 H new ATOM 0 HB2 MET A 29 -3.041 -8.849 -8.400 1.00 0.00 H new ATOM 0 HB3 MET A 29 -3.498 -8.132 -6.867 1.00 0.00 H new ATOM 0 HG2 MET A 29 -5.206 -9.828 -6.484 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.057 -10.437 -8.120 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.330 -10.468 -5.451 1.00 0.00 H new ATOM 0 HE2 MET A 29 -1.526 -9.431 -6.884 1.00 0.00 H new ATOM 0 HE3 MET A 29 -2.587 -9.208 -5.473 1.00 0.00 H new ATOM 552 N HIS A 30 -6.685 -8.275 -10.022 1.00 0.00 N ATOM 553 CA HIS A 30 -7.294 -8.896 -11.186 1.00 0.00 C ATOM 554 C HIS A 30 -7.679 -10.339 -10.856 1.00 0.00 C ATOM 555 O HIS A 30 -7.485 -11.240 -11.671 1.00 0.00 O ATOM 556 CB HIS A 30 -6.371 -8.792 -12.402 1.00 0.00 C ATOM 557 CG HIS A 30 -7.075 -8.978 -13.726 1.00 0.00 C ATOM 558 ND1 HIS A 30 -8.306 -8.411 -14.006 1.00 0.00 N ATOM 559 CD2 HIS A 30 -6.708 -9.672 -14.840 1.00 0.00 C ATOM 560 CE1 HIS A 30 -8.655 -8.755 -15.237 1.00 0.00 C ATOM 561 NE2 HIS A 30 -7.664 -9.538 -15.752 1.00 0.00 N ATOM 0 H HIS A 30 -7.303 -7.657 -9.496 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.208 -8.364 -11.450 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.886 -7.816 -12.394 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.584 -9.540 -12.313 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.795 -10.235 -14.961 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -9.564 -8.466 -15.743 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.658 -9.952 -16.684 1.00 0.00 H new ATOM 569 N LEU A 31 -8.219 -10.514 -9.659 1.00 0.00 N ATOM 570 CA LEU A 31 -8.633 -11.833 -9.211 1.00 0.00 C ATOM 571 C LEU A 31 -10.039 -12.127 -9.737 1.00 0.00 C ATOM 572 O LEU A 31 -10.533 -11.431 -10.622 1.00 0.00 O ATOM 573 CB LEU A 31 -8.510 -11.945 -7.690 1.00 0.00 C ATOM 574 CG LEU A 31 -7.344 -12.790 -7.172 1.00 0.00 C ATOM 575 CD1 LEU A 31 -7.291 -12.773 -5.642 1.00 0.00 C ATOM 576 CD2 LEU A 31 -7.410 -14.214 -7.727 1.00 0.00 C ATOM 0 H LEU A 31 -8.379 -9.765 -8.986 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.973 -12.599 -9.619 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.416 -10.940 -7.278 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.438 -12.364 -7.300 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.415 -12.347 -7.531 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.453 -13.381 -5.300 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.161 -11.748 -5.294 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.220 -13.178 -5.241 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.570 -14.793 -7.343 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.345 -14.682 -7.418 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.362 -14.183 -8.816 1.00 0.00 H new ATOM 588 N ARG A 32 -10.643 -13.161 -9.170 1.00 0.00 N ATOM 589 CA ARG A 32 -11.984 -13.557 -9.571 1.00 0.00 C ATOM 590 C ARG A 32 -12.677 -14.310 -8.435 1.00 0.00 C ATOM 591 O ARG A 32 -13.801 -13.979 -8.061 1.00 0.00 O ATOM 592 CB ARG A 32 -11.946 -14.446 -10.815 1.00 0.00 C ATOM 593 CG ARG A 32 -12.693 -13.792 -11.979 1.00 0.00 C ATOM 594 CD ARG A 32 -14.154 -13.524 -11.614 1.00 0.00 C ATOM 595 NE ARG A 32 -15.050 -14.198 -12.579 1.00 0.00 N ATOM 596 CZ ARG A 32 -16.360 -13.910 -12.725 1.00 0.00 C ATOM 597 NH1 ARG A 32 -16.940 -12.956 -11.966 1.00 0.00 N ATOM 598 NH2 ARG A 32 -17.066 -14.575 -13.620 1.00 0.00 N ATOM 0 H ARG A 32 -10.229 -13.737 -8.437 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.542 -12.650 -9.803 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.911 -14.633 -11.101 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.394 -15.414 -10.589 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.205 -12.856 -12.248 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.646 -14.439 -12.855 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.357 -13.883 -10.605 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -14.346 -12.451 -11.615 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.652 -14.927 -13.172 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.387 -12.447 -11.276 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.931 -12.744 -12.082 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.620 -15.295 -14.189 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -18.057 -14.369 -13.743 1.00 0.00 H new ATOM 611 N GLN A 33 -11.978 -15.309 -7.917 1.00 0.00 N ATOM 612 CA GLN A 33 -12.513 -16.113 -6.831 1.00 0.00 C ATOM 613 C GLN A 33 -13.707 -16.936 -7.318 1.00 0.00 C ATOM 614 O GLN A 33 -14.794 -16.857 -6.748 1.00 0.00 O ATOM 615 CB GLN A 33 -12.902 -15.236 -5.640 1.00 0.00 C ATOM 616 CG GLN A 33 -12.301 -15.777 -4.340 1.00 0.00 C ATOM 617 CD GLN A 33 -10.773 -15.827 -4.422 1.00 0.00 C ATOM 618 OE1 GLN A 33 -10.195 -14.631 -4.485 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -10.162 -16.883 -4.428 1.00 0.00 N flip ATOM 0 H GLN A 33 -11.046 -15.580 -8.229 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.735 -16.800 -6.496 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.557 -14.216 -5.807 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.988 -15.195 -5.553 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.604 -15.145 -3.505 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.691 -16.775 -4.142 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -10.670 -17.766 -4.377 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -9.144 -16.883 -4.484 1.00 0.00 H new ATOM 628 N TYR A 34 -13.465 -17.709 -8.366 1.00 0.00 N ATOM 629 CA TYR A 34 -14.506 -18.546 -8.935 1.00 0.00 C ATOM 630 C TYR A 34 -14.980 -19.596 -7.928 1.00 0.00 C ATOM 631 O TYR A 34 -15.993 -20.258 -8.145 1.00 0.00 O ATOM 632 CB TYR A 34 -13.869 -19.257 -10.132 1.00 0.00 C ATOM 633 CG TYR A 34 -14.053 -18.523 -11.461 1.00 0.00 C ATOM 634 CD1 TYR A 34 -15.238 -18.645 -12.159 1.00 0.00 C ATOM 635 CD2 TYR A 34 -13.034 -17.739 -11.963 1.00 0.00 C ATOM 636 CE1 TYR A 34 -15.411 -17.955 -13.411 1.00 0.00 C ATOM 637 CE2 TYR A 34 -13.207 -17.048 -13.215 1.00 0.00 C ATOM 638 CZ TYR A 34 -14.387 -17.190 -13.877 1.00 0.00 C ATOM 639 OH TYR A 34 -14.551 -16.537 -15.059 1.00 0.00 O ATOM 0 H TYR A 34 -12.562 -17.773 -8.836 1.00 0.00 H new ATOM 0 HA TYR A 34 -15.370 -17.944 -9.216 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -12.803 -19.382 -9.942 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -14.297 -20.256 -10.218 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -16.035 -19.258 -11.766 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -12.107 -17.644 -11.417 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -16.333 -18.043 -13.967 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -12.418 -16.431 -13.619 1.00 0.00 H new ATOM 0 HH TYR A 34 -13.739 -16.029 -15.267 1.00 0.00 H new ATOM 649 N GLU A 35 -14.223 -19.713 -6.846 1.00 0.00 N ATOM 650 CA GLU A 35 -14.553 -20.670 -5.803 1.00 0.00 C ATOM 651 C GLU A 35 -15.726 -20.159 -4.965 1.00 0.00 C ATOM 652 O GLU A 35 -16.053 -18.974 -5.005 1.00 0.00 O ATOM 653 CB GLU A 35 -13.335 -20.964 -4.924 1.00 0.00 C ATOM 654 CG GLU A 35 -13.100 -22.469 -4.798 1.00 0.00 C ATOM 655 CD GLU A 35 -12.675 -22.841 -3.377 1.00 0.00 C ATOM 656 OE1 GLU A 35 -13.219 -22.297 -2.404 1.00 0.00 O ATOM 657 OE2 GLU A 35 -11.744 -23.733 -3.301 1.00 0.00 O ATOM 0 H GLU A 35 -13.383 -19.162 -6.669 1.00 0.00 H new ATOM 0 HA GLU A 35 -14.852 -21.605 -6.276 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -12.451 -20.489 -5.350 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.483 -20.532 -3.935 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.011 -23.006 -5.061 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -12.331 -22.781 -5.505 1.00 0.00 H new ATOM 665 N LEU A 36 -16.326 -21.077 -4.222 1.00 0.00 N ATOM 666 CA LEU A 36 -17.455 -20.734 -3.375 1.00 0.00 C ATOM 667 C LEU A 36 -18.699 -20.540 -4.244 1.00 0.00 C ATOM 668 O LEU A 36 -19.799 -20.928 -3.854 1.00 0.00 O ATOM 669 CB LEU A 36 -17.120 -19.524 -2.500 1.00 0.00 C ATOM 670 CG LEU A 36 -18.230 -18.483 -2.343 1.00 0.00 C ATOM 671 CD1 LEU A 36 -18.327 -17.593 -3.585 1.00 0.00 C ATOM 672 CD2 LEU A 36 -19.566 -19.151 -2.011 1.00 0.00 C ATOM 0 H LEU A 36 -16.051 -22.059 -4.189 1.00 0.00 H new ATOM 0 HA LEU A 36 -17.674 -21.547 -2.683 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -16.843 -19.883 -1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -16.242 -19.030 -2.917 1.00 0.00 H new ATOM 0 HG LEU A 36 -17.976 -17.837 -1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -19.124 -16.862 -3.447 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -17.380 -17.074 -3.736 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -18.546 -18.209 -4.457 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -20.338 -18.388 -1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -19.840 -19.835 -2.814 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -19.473 -19.706 -1.077 1.00 0.00 H new ATOM 684 N LEU A 37 -18.483 -19.939 -5.405 1.00 0.00 N ATOM 685 CA LEU A 37 -19.573 -19.689 -6.332 1.00 0.00 C ATOM 686 C LEU A 37 -20.419 -20.956 -6.472 1.00 0.00 C ATOM 687 O LEU A 37 -21.264 -21.047 -7.361 1.00 0.00 O ATOM 688 CB LEU A 37 -19.034 -19.160 -7.663 1.00 0.00 C ATOM 689 CG LEU A 37 -19.399 -17.715 -8.009 1.00 0.00 C ATOM 690 CD1 LEU A 37 -18.865 -17.329 -9.388 1.00 0.00 C ATOM 691 CD2 LEU A 37 -20.909 -17.491 -7.895 1.00 0.00 C ATOM 0 H LEU A 37 -17.569 -19.618 -5.725 1.00 0.00 H new ATOM 0 HA LEU A 37 -20.229 -18.908 -5.947 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -17.947 -19.246 -7.652 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -19.397 -19.807 -8.462 1.00 0.00 H new ATOM 0 HG LEU A 37 -18.919 -17.058 -7.284 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -19.139 -16.297 -9.608 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -17.779 -17.427 -9.398 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -19.296 -17.988 -10.142 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -21.143 -16.456 -8.146 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -21.429 -18.158 -8.583 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -21.232 -17.699 -6.875 1.00 0.00 H new TER 703 LEU A 37