USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 305 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 15 ASN : amide:sc= -3.76 X(o=-3.8,f=-3.8!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.157 USER MOD Single : A 20 GLN : amide:sc= -2.07! C(o=-2.1!,f=-9.3!) USER MOD Single : A 21 LYS NZ :NH3+ 170:sc= -7.37! (180deg=-7.75!) USER MOD Single : A 23 HIS : no HD1:sc= -0.0893 X(o=-0.089,f=-0.017) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 THR OG1 : rot -39:sc= 0.392 USER MOD Single : B 15 ASN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : B 16 THR OG1 : rot 180:sc= 0 USER MOD Single : B 20 GLN : amide:sc= -0.0104 X(o=-0.01,f=0) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 HIS : no HD1:sc= -0.0459 K(o=-0.046,f=-0.68) USER MOD Single : B 29 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 13 19.260 0.339 -22.944 1.00 0.00 N ATOM 16 CA ALA A 13 19.484 0.908 -21.626 1.00 0.00 C ATOM 17 C ALA A 13 18.422 1.973 -21.349 1.00 0.00 C ATOM 18 O ALA A 13 17.593 2.266 -22.208 1.00 0.00 O ATOM 19 CB ALA A 13 20.907 1.466 -21.546 1.00 0.00 C ATOM 0 HA ALA A 13 19.391 0.143 -20.856 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.075 1.893 -20.557 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.623 0.663 -21.721 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.037 2.240 -22.302 1.00 0.00 H new ATOM 25 N LEU A 14 18.483 2.524 -20.145 1.00 0.00 N ATOM 26 CA LEU A 14 17.537 3.551 -19.745 1.00 0.00 C ATOM 27 C LEU A 14 17.874 4.858 -20.464 1.00 0.00 C ATOM 28 O LEU A 14 19.041 5.142 -20.731 1.00 0.00 O ATOM 29 CB LEU A 14 17.501 3.681 -18.220 1.00 0.00 C ATOM 30 CG LEU A 14 18.487 4.679 -17.608 1.00 0.00 C ATOM 31 CD1 LEU A 14 17.768 5.951 -17.154 1.00 0.00 C ATOM 32 CD2 LEU A 14 19.284 4.035 -16.473 1.00 0.00 C ATOM 0 H LEU A 14 19.172 2.278 -19.435 1.00 0.00 H new ATOM 0 HA LEU A 14 16.526 3.274 -20.044 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.492 3.969 -17.924 1.00 0.00 H new ATOM 0 HB3 LEU A 14 17.693 2.699 -17.787 1.00 0.00 H new ATOM 0 HG LEU A 14 19.201 4.970 -18.378 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.491 6.643 -16.723 1.00 0.00 H new ATOM 0 HD12 LEU A 14 17.282 6.420 -18.010 1.00 0.00 H new ATOM 0 HD13 LEU A 14 17.018 5.697 -16.405 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.977 4.765 -16.055 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.600 3.697 -15.694 1.00 0.00 H new ATOM 0 HD23 LEU A 14 19.844 3.183 -16.859 1.00 0.00 H new ATOM 43 N ASN A 15 16.831 5.621 -20.760 1.00 0.00 N ATOM 44 CA ASN A 15 17.001 6.891 -21.444 1.00 0.00 C ATOM 45 C ASN A 15 18.071 7.714 -20.723 1.00 0.00 C ATOM 46 O ASN A 15 17.768 8.438 -19.777 1.00 0.00 O ATOM 47 CB ASN A 15 15.702 7.698 -21.440 1.00 0.00 C ATOM 48 CG ASN A 15 15.153 7.846 -20.020 1.00 0.00 C ATOM 49 OD1 ASN A 15 15.443 8.796 -19.311 1.00 0.00 O ATOM 50 ND2 ASN A 15 14.345 6.858 -19.646 1.00 0.00 N ATOM 0 H ASN A 15 15.864 5.383 -20.538 1.00 0.00 H new ATOM 0 HA ASN A 15 17.292 6.683 -22.473 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.881 8.684 -21.869 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.962 7.205 -22.070 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.926 6.866 -18.716 1.00 0.00 H new ATOM 0 HD22 ASN A 15 14.144 6.092 -20.289 1.00 0.00 H new ATOM 56 N THR A 16 19.299 7.574 -21.198 1.00 0.00 N ATOM 57 CA THR A 16 20.416 8.296 -20.611 1.00 0.00 C ATOM 58 C THR A 16 21.010 9.276 -21.624 1.00 0.00 C ATOM 59 O THR A 16 21.766 8.877 -22.508 1.00 0.00 O ATOM 60 CB THR A 16 21.425 7.268 -20.095 1.00 0.00 C ATOM 61 OG1 THR A 16 20.806 6.728 -18.930 1.00 0.00 O ATOM 62 CG2 THR A 16 22.706 7.918 -19.570 1.00 0.00 C ATOM 0 H THR A 16 19.546 6.971 -21.983 1.00 0.00 H new ATOM 0 HA THR A 16 20.093 8.907 -19.768 1.00 0.00 H new ATOM 0 HB THR A 16 21.674 6.570 -20.895 1.00 0.00 H new ATOM 0 HG1 THR A 16 21.392 6.051 -18.532 1.00 0.00 H new ATOM 0 HG21 THR A 16 23.388 7.145 -19.216 1.00 0.00 H new ATOM 0 HG22 THR A 16 23.182 8.483 -20.371 1.00 0.00 H new ATOM 0 HG23 THR A 16 22.462 8.591 -18.748 1.00 0.00 H new ATOM 84 N ALA A 18 20.966 10.717 -24.580 1.00 0.00 N ATOM 85 CA ALA A 18 20.403 10.553 -25.909 1.00 0.00 C ATOM 86 C ALA A 18 18.977 10.011 -25.791 1.00 0.00 C ATOM 87 O ALA A 18 18.144 10.591 -25.095 1.00 0.00 O ATOM 88 CB ALA A 18 21.307 9.639 -26.738 1.00 0.00 C ATOM 0 HA ALA A 18 20.350 11.512 -26.424 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.884 9.516 -27.735 1.00 0.00 H new ATOM 0 HB2 ALA A 18 22.299 10.083 -26.817 1.00 0.00 H new ATOM 0 HB3 ALA A 18 21.383 8.665 -26.254 1.00 0.00 H new ATOM 94 N VAL A 19 18.739 8.906 -26.481 1.00 0.00 N ATOM 95 CA VAL A 19 17.428 8.279 -26.463 1.00 0.00 C ATOM 96 C VAL A 19 17.584 6.792 -26.143 1.00 0.00 C ATOM 97 O VAL A 19 18.117 6.032 -26.950 1.00 0.00 O ATOM 98 CB VAL A 19 16.708 8.535 -27.788 1.00 0.00 C ATOM 99 CG1 VAL A 19 17.670 8.399 -28.970 1.00 0.00 C ATOM 100 CG2 VAL A 19 15.507 7.600 -27.948 1.00 0.00 C ATOM 0 H VAL A 19 19.432 8.428 -27.057 1.00 0.00 H new ATOM 0 HA VAL A 19 16.805 8.715 -25.682 1.00 0.00 H new ATOM 0 HB VAL A 19 16.336 9.560 -27.775 1.00 0.00 H new ATOM 0 HG11 VAL A 19 17.133 8.586 -29.900 1.00 0.00 H new ATOM 0 HG12 VAL A 19 18.478 9.123 -28.866 1.00 0.00 H new ATOM 0 HG13 VAL A 19 18.085 7.391 -28.987 1.00 0.00 H new ATOM 0 HG21 VAL A 19 15.012 7.802 -28.898 1.00 0.00 H new ATOM 0 HG22 VAL A 19 15.847 6.565 -27.929 1.00 0.00 H new ATOM 0 HG23 VAL A 19 14.805 7.766 -27.131 1.00 0.00 H new ATOM 110 N GLN A 20 17.106 6.420 -24.964 1.00 0.00 N ATOM 111 CA GLN A 20 17.186 5.036 -24.528 1.00 0.00 C ATOM 112 C GLN A 20 15.886 4.623 -23.833 1.00 0.00 C ATOM 113 O GLN A 20 14.968 5.431 -23.694 1.00 0.00 O ATOM 114 CB GLN A 20 18.391 4.818 -23.611 1.00 0.00 C ATOM 115 CG GLN A 20 19.472 3.995 -24.314 1.00 0.00 C ATOM 116 CD GLN A 20 18.872 2.754 -24.979 1.00 0.00 C ATOM 117 OE1 GLN A 20 17.847 2.235 -24.571 1.00 0.00 O ATOM 118 NE2 GLN A 20 19.567 2.311 -26.023 1.00 0.00 N ATOM 0 H GLN A 20 16.662 7.052 -24.298 1.00 0.00 H new ATOM 0 HA GLN A 20 17.322 4.406 -25.407 1.00 0.00 H new ATOM 0 HB2 GLN A 20 18.801 5.781 -23.308 1.00 0.00 H new ATOM 0 HB3 GLN A 20 18.073 4.307 -22.702 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.971 4.609 -25.064 1.00 0.00 H new ATOM 0 HG3 GLN A 20 20.231 3.694 -23.592 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.418 2.794 -26.311 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.249 1.488 -26.535 1.00 0.00 H new ATOM 125 N LYS A 21 15.850 3.367 -23.413 1.00 0.00 N ATOM 126 CA LYS A 21 14.680 2.838 -22.735 1.00 0.00 C ATOM 127 C LYS A 21 15.106 1.708 -21.796 1.00 0.00 C ATOM 128 O LYS A 21 15.787 0.773 -22.213 1.00 0.00 O ATOM 129 CB LYS A 21 13.614 2.423 -23.751 1.00 0.00 C ATOM 130 CG LYS A 21 12.916 3.648 -24.346 1.00 0.00 C ATOM 131 CD LYS A 21 13.480 3.984 -25.727 1.00 0.00 C ATOM 132 CE LYS A 21 12.999 5.359 -26.197 1.00 0.00 C ATOM 133 NZ LYS A 21 12.914 6.296 -25.054 1.00 0.00 N ATOM 0 H LYS A 21 16.613 2.700 -23.529 1.00 0.00 H new ATOM 0 HA LYS A 21 14.218 3.608 -22.118 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.074 1.839 -24.548 1.00 0.00 H new ATOM 0 HB3 LYS A 21 12.878 1.779 -23.269 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.845 3.459 -24.423 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.042 4.502 -23.680 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.569 3.968 -25.692 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.173 3.223 -26.444 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.683 5.753 -26.948 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.023 5.266 -26.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.752 7.261 -25.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.126 6.017 -24.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.804 6.269 -24.516 1.00 0.00 H new ATOM 142 N TRP A 22 14.687 1.832 -20.545 1.00 0.00 N ATOM 143 CA TRP A 22 15.017 0.833 -19.543 1.00 0.00 C ATOM 144 C TRP A 22 14.087 -0.364 -19.745 1.00 0.00 C ATOM 145 O TRP A 22 12.874 -0.201 -19.868 1.00 0.00 O ATOM 146 CB TRP A 22 14.934 1.422 -18.133 1.00 0.00 C ATOM 147 CG TRP A 22 14.807 0.373 -17.027 1.00 0.00 C ATOM 148 CD1 TRP A 22 13.786 0.190 -16.178 1.00 0.00 C ATOM 149 CD2 TRP A 22 15.779 -0.635 -16.681 1.00 0.00 C ATOM 150 NE1 TRP A 22 14.028 -0.859 -15.314 1.00 0.00 N ATOM 151 CE2 TRP A 22 15.279 -1.377 -15.630 1.00 0.00 C ATOM 152 CE3 TRP A 22 17.040 -0.912 -17.239 1.00 0.00 C ATOM 153 CZ2 TRP A 22 15.973 -2.443 -15.046 1.00 0.00 C ATOM 154 CZ3 TRP A 22 17.721 -1.981 -16.644 1.00 0.00 C ATOM 155 CH2 TRP A 22 17.231 -2.737 -15.585 1.00 0.00 C ATOM 0 H TRP A 22 14.122 2.609 -20.203 1.00 0.00 H new ATOM 0 HA TRP A 22 16.048 0.497 -19.658 1.00 0.00 H new ATOM 0 HB2 TRP A 22 15.824 2.023 -17.949 1.00 0.00 H new ATOM 0 HB3 TRP A 22 14.078 2.095 -18.081 1.00 0.00 H new ATOM 0 HD1 TRP A 22 12.887 0.788 -16.171 1.00 0.00 H new ATOM 0 HE1 TRP A 22 13.404 -1.193 -14.579 1.00 0.00 H new ATOM 0 HE3 TRP A 22 17.451 -0.345 -18.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 15.560 -3.008 -14.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 18.695 -2.236 -17.035 1.00 0.00 H new ATOM 0 HH2 TRP A 22 17.818 -3.548 -15.180 1.00 0.00 H new ATOM 165 N HIS A 23 14.690 -1.544 -19.773 1.00 0.00 N ATOM 166 CA HIS A 23 13.931 -2.769 -19.959 1.00 0.00 C ATOM 167 C HIS A 23 14.055 -3.643 -18.709 1.00 0.00 C ATOM 168 O HIS A 23 15.157 -4.030 -18.325 1.00 0.00 O ATOM 169 CB HIS A 23 14.369 -3.492 -21.234 1.00 0.00 C ATOM 170 CG HIS A 23 13.327 -4.426 -21.800 1.00 0.00 C ATOM 171 ND1 HIS A 23 12.669 -4.182 -22.993 1.00 0.00 N ATOM 172 CD2 HIS A 23 12.834 -5.606 -21.324 1.00 0.00 C ATOM 173 CE1 HIS A 23 11.823 -5.177 -23.215 1.00 0.00 C ATOM 174 NE2 HIS A 23 11.926 -6.058 -22.179 1.00 0.00 N ATOM 0 H HIS A 23 15.696 -1.677 -19.670 1.00 0.00 H new ATOM 0 HA HIS A 23 12.876 -2.531 -20.091 1.00 0.00 H new ATOM 0 HB2 HIS A 23 14.626 -2.750 -21.990 1.00 0.00 H new ATOM 0 HB3 HIS A 23 15.275 -4.060 -21.024 1.00 0.00 H new ATOM 0 HD2 HIS A 23 13.133 -6.090 -20.406 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.167 -5.274 -24.067 1.00 0.00 H new ATOM 0 HE2 HIS A 23 11.393 -6.922 -22.078 1.00 0.00 H new ATOM 181 N PHE A 24 12.908 -3.929 -18.110 1.00 0.00 N ATOM 182 CA PHE A 24 12.874 -4.751 -16.912 1.00 0.00 C ATOM 183 C PHE A 24 11.686 -5.714 -16.941 1.00 0.00 C ATOM 184 O PHE A 24 10.540 -5.287 -17.071 1.00 0.00 O ATOM 185 CB PHE A 24 12.718 -3.801 -15.723 1.00 0.00 C ATOM 186 CG PHE A 24 12.754 -4.498 -14.361 1.00 0.00 C ATOM 187 CD1 PHE A 24 13.652 -5.491 -14.129 1.00 0.00 C ATOM 188 CD2 PHE A 24 11.885 -4.124 -13.383 1.00 0.00 C ATOM 189 CE1 PHE A 24 13.685 -6.138 -12.865 1.00 0.00 C ATOM 190 CE2 PHE A 24 11.919 -4.770 -12.119 1.00 0.00 C ATOM 191 CZ PHE A 24 12.818 -5.764 -11.887 1.00 0.00 C ATOM 0 H PHE A 24 11.996 -3.606 -18.432 1.00 0.00 H new ATOM 0 HA PHE A 24 13.785 -5.345 -16.842 1.00 0.00 H new ATOM 0 HB2 PHE A 24 13.513 -3.056 -15.760 1.00 0.00 H new ATOM 0 HB3 PHE A 24 11.774 -3.265 -15.821 1.00 0.00 H new ATOM 0 HD1 PHE A 24 14.341 -5.788 -14.906 1.00 0.00 H new ATOM 0 HD2 PHE A 24 11.170 -3.336 -13.568 1.00 0.00 H new ATOM 0 HE1 PHE A 24 14.399 -6.927 -12.681 1.00 0.00 H new ATOM 0 HE2 PHE A 24 11.231 -4.472 -11.342 1.00 0.00 H new ATOM 0 HZ PHE A 24 12.843 -6.256 -10.926 1.00 0.00 H new ATOM 200 N VAL A 25 12.000 -6.995 -16.818 1.00 0.00 N ATOM 201 CA VAL A 25 10.973 -8.023 -16.829 1.00 0.00 C ATOM 202 C VAL A 25 11.349 -9.123 -15.836 1.00 0.00 C ATOM 203 O VAL A 25 12.352 -9.811 -16.016 1.00 0.00 O ATOM 204 CB VAL A 25 10.770 -8.545 -18.252 1.00 0.00 C ATOM 205 CG1 VAL A 25 9.614 -9.545 -18.309 1.00 0.00 C ATOM 206 CG2 VAL A 25 10.546 -7.392 -19.233 1.00 0.00 C ATOM 0 H VAL A 25 12.952 -7.345 -16.710 1.00 0.00 H new ATOM 0 HA VAL A 25 10.016 -7.610 -16.510 1.00 0.00 H new ATOM 0 HB VAL A 25 11.680 -9.066 -18.550 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.491 -9.901 -19.332 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.831 -10.389 -17.655 1.00 0.00 H new ATOM 0 HG13 VAL A 25 8.695 -9.058 -17.981 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.404 -7.791 -20.237 1.00 0.00 H new ATOM 0 HG22 VAL A 25 9.660 -6.830 -18.938 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.414 -6.733 -19.224 1.00 0.00 H new ATOM 216 N LEU A 26 10.522 -9.257 -14.809 1.00 0.00 N ATOM 217 CA LEU A 26 10.755 -10.263 -13.786 1.00 0.00 C ATOM 218 C LEU A 26 9.412 -10.817 -13.307 1.00 0.00 C ATOM 219 O LEU A 26 8.438 -10.076 -13.187 1.00 0.00 O ATOM 220 CB LEU A 26 11.622 -9.694 -12.661 1.00 0.00 C ATOM 221 CG LEU A 26 10.943 -8.680 -11.739 1.00 0.00 C ATOM 222 CD1 LEU A 26 10.216 -7.603 -12.546 1.00 0.00 C ATOM 223 CD2 LEU A 26 10.010 -9.380 -10.748 1.00 0.00 C ATOM 0 H LEU A 26 9.690 -8.686 -14.663 1.00 0.00 H new ATOM 0 HA LEU A 26 11.318 -11.101 -14.197 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.983 -10.523 -12.053 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.497 -9.221 -13.107 1.00 0.00 H new ATOM 0 HG LEU A 26 11.716 -8.178 -11.157 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.742 -6.896 -11.865 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.932 -7.076 -13.177 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.455 -8.069 -13.172 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.540 -8.637 -10.104 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.241 -9.925 -11.295 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.584 -10.077 -10.138 1.00 0.00 H new ATOM 248 N GLY A 28 6.108 -12.254 -13.642 1.00 0.00 N ATOM 249 CA GLY A 28 5.075 -12.329 -14.661 1.00 0.00 C ATOM 250 C GLY A 28 4.600 -10.931 -15.065 1.00 0.00 C ATOM 251 O GLY A 28 3.499 -10.773 -15.589 1.00 0.00 O ATOM 0 HA2 GLY A 28 5.460 -12.853 -15.536 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.232 -12.909 -14.287 1.00 0.00 H new ATOM 255 N TYR A 29 5.456 -9.953 -14.805 1.00 0.00 N ATOM 256 CA TYR A 29 5.138 -8.575 -15.135 1.00 0.00 C ATOM 257 C TYR A 29 6.128 -8.012 -16.156 1.00 0.00 C ATOM 258 O TYR A 29 7.337 -8.197 -16.021 1.00 0.00 O ATOM 259 CB TYR A 29 5.268 -7.788 -13.829 1.00 0.00 C ATOM 260 CG TYR A 29 3.979 -7.726 -13.008 1.00 0.00 C ATOM 261 CD1 TYR A 29 3.272 -8.882 -12.748 1.00 0.00 C ATOM 262 CD2 TYR A 29 3.525 -6.516 -12.526 1.00 0.00 C ATOM 263 CE1 TYR A 29 2.058 -8.825 -11.975 1.00 0.00 C ATOM 264 CE2 TYR A 29 2.311 -6.459 -11.753 1.00 0.00 C ATOM 265 CZ TYR A 29 1.638 -7.616 -11.516 1.00 0.00 C ATOM 266 OH TYR A 29 0.492 -7.561 -10.785 1.00 0.00 O ATOM 0 H TYR A 29 6.369 -10.088 -14.370 1.00 0.00 H new ATOM 0 HA TYR A 29 4.140 -8.505 -15.568 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.052 -8.240 -13.221 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.589 -6.772 -14.060 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.629 -9.829 -13.124 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.080 -5.612 -12.728 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.494 -9.722 -11.765 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.944 -5.518 -11.370 1.00 0.00 H new ATOM 0 HH TYR A 29 0.315 -6.633 -10.523 1.00 0.00 H new ATOM 275 N LYS A 30 5.580 -7.338 -17.156 1.00 0.00 N ATOM 276 CA LYS A 30 6.401 -6.748 -18.200 1.00 0.00 C ATOM 277 C LYS A 30 6.152 -5.239 -18.248 1.00 0.00 C ATOM 278 O LYS A 30 5.134 -4.791 -18.773 1.00 0.00 O ATOM 279 CB LYS A 30 6.158 -7.453 -19.535 1.00 0.00 C ATOM 280 CG LYS A 30 4.725 -7.228 -20.023 1.00 0.00 C ATOM 281 CD LYS A 30 4.325 -8.283 -21.056 1.00 0.00 C ATOM 282 CE LYS A 30 3.081 -9.050 -20.603 1.00 0.00 C ATOM 283 NZ LYS A 30 3.242 -10.498 -20.863 1.00 0.00 N ATOM 0 H LYS A 30 4.577 -7.187 -17.266 1.00 0.00 H new ATOM 0 HA LYS A 30 7.459 -6.890 -17.978 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.862 -7.081 -20.280 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.345 -8.521 -19.425 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.039 -7.264 -19.177 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.638 -6.234 -20.461 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.131 -7.803 -22.015 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.150 -8.979 -21.209 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.910 -8.882 -19.540 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.203 -8.675 -21.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.389 -11.004 -20.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.383 -10.654 -21.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.067 -10.855 -20.341 1.00 0.00 H new ATOM 292 N CYS A 31 7.098 -4.497 -17.691 1.00 0.00 N ATOM 293 CA CYS A 31 6.994 -3.049 -17.663 1.00 0.00 C ATOM 294 C CYS A 31 8.241 -2.465 -18.329 1.00 0.00 C ATOM 295 O CYS A 31 9.355 -2.928 -18.085 1.00 0.00 O ATOM 296 CB CYS A 31 6.808 -2.522 -16.239 1.00 0.00 C ATOM 297 SG CYS A 31 5.818 -0.989 -16.110 1.00 0.00 S ATOM 0 H CYS A 31 7.940 -4.872 -17.255 1.00 0.00 H new ATOM 0 HA CYS A 31 6.108 -2.735 -18.214 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.331 -3.297 -15.639 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.790 -2.341 -15.803 1.00 0.00 H new ATOM 301 N GLU A 32 8.014 -1.455 -19.157 1.00 0.00 N ATOM 302 CA GLU A 32 9.105 -0.803 -19.860 1.00 0.00 C ATOM 303 C GLU A 32 8.861 0.706 -19.934 1.00 0.00 C ATOM 304 O GLU A 32 7.751 1.145 -20.227 1.00 0.00 O ATOM 305 CB GLU A 32 9.289 -1.398 -21.258 1.00 0.00 C ATOM 306 CG GLU A 32 10.699 -1.124 -21.788 1.00 0.00 C ATOM 307 CD GLU A 32 10.676 -0.863 -23.296 1.00 0.00 C ATOM 308 OE1 GLU A 32 11.549 -1.360 -24.023 1.00 0.00 O ATOM 309 OE2 GLU A 32 9.709 -0.117 -23.705 1.00 0.00 O ATOM 0 H GLU A 32 7.090 -1.073 -19.356 1.00 0.00 H new ATOM 0 HA GLU A 32 10.026 -0.976 -19.303 1.00 0.00 H new ATOM 0 HB2 GLU A 32 9.111 -2.473 -21.226 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.551 -0.973 -21.939 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.124 -0.263 -21.273 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.344 -1.975 -21.572 1.00 0.00 H new ATOM 315 N ILE A 33 9.919 1.457 -19.664 1.00 0.00 N ATOM 316 CA ILE A 33 9.835 2.907 -19.696 1.00 0.00 C ATOM 317 C ILE A 33 10.329 3.413 -21.053 1.00 0.00 C ATOM 318 O ILE A 33 11.109 2.739 -21.724 1.00 0.00 O ATOM 319 CB ILE A 33 10.579 3.514 -18.505 1.00 0.00 C ATOM 320 CG1 ILE A 33 9.896 3.149 -17.187 1.00 0.00 C ATOM 321 CG2 ILE A 33 10.737 5.027 -18.670 1.00 0.00 C ATOM 322 CD1 ILE A 33 10.699 3.665 -15.991 1.00 0.00 C ATOM 0 H ILE A 33 10.839 1.088 -19.422 1.00 0.00 H new ATOM 0 HA ILE A 33 8.799 3.230 -19.593 1.00 0.00 H new ATOM 0 HB ILE A 33 11.582 3.087 -18.476 1.00 0.00 H new ATOM 0 HG12 ILE A 33 8.892 3.572 -17.165 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.788 2.067 -17.117 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.269 5.433 -17.810 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.302 5.237 -19.578 1.00 0.00 H new ATOM 0 HG23 ILE A 33 9.753 5.490 -18.740 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.191 3.392 -15.066 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.695 3.222 -16.003 1.00 0.00 H new ATOM 0 HD13 ILE A 33 10.784 4.750 -16.051 1.00 0.00 H new ATOM 333 N LEU A 34 9.854 4.595 -21.417 1.00 0.00 N ATOM 334 CA LEU A 34 10.237 5.198 -22.682 1.00 0.00 C ATOM 335 C LEU A 34 10.392 6.709 -22.496 1.00 0.00 C ATOM 336 O LEU A 34 9.525 7.357 -21.909 1.00 0.00 O ATOM 337 CB LEU A 34 9.247 4.812 -23.782 1.00 0.00 C ATOM 338 CG LEU A 34 9.659 5.171 -25.211 1.00 0.00 C ATOM 339 CD1 LEU A 34 9.560 3.954 -26.132 1.00 0.00 C ATOM 340 CD2 LEU A 34 8.842 6.355 -25.736 1.00 0.00 C ATOM 0 H LEU A 34 9.207 5.151 -20.858 1.00 0.00 H new ATOM 0 HA LEU A 34 11.204 4.816 -23.008 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.081 3.736 -23.732 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.292 5.292 -23.569 1.00 0.00 H new ATOM 0 HG LEU A 34 10.704 5.481 -25.198 1.00 0.00 H new ATOM 0 HD11 LEU A 34 9.858 4.237 -27.142 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.219 3.166 -25.766 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.532 3.591 -26.146 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.154 6.590 -26.753 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.783 6.097 -25.732 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.006 7.222 -25.097 1.00 0.00 H new ATOM 351 N ALA A 35 11.500 7.226 -23.005 1.00 0.00 N ATOM 352 CA ALA A 35 11.778 8.648 -22.902 1.00 0.00 C ATOM 353 C ALA A 35 11.772 9.267 -24.301 1.00 0.00 C ATOM 354 O ALA A 35 10.843 9.047 -25.077 1.00 0.00 O ATOM 355 CB ALA A 35 13.110 8.857 -22.178 1.00 0.00 C ATOM 0 H ALA A 35 12.216 6.685 -23.490 1.00 0.00 H new ATOM 0 HA ALA A 35 11.007 9.148 -22.317 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.319 9.924 -22.101 1.00 0.00 H new ATOM 0 HB2 ALA A 35 13.053 8.425 -21.179 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.909 8.371 -22.738 1.00 0.00 H new ATOM 362 N THR B 12 -9.615 0.285 -21.113 1.00 0.00 N ATOM 363 CA THR B 12 -10.587 -0.730 -20.742 1.00 0.00 C ATOM 364 C THR B 12 -9.878 -2.017 -20.316 1.00 0.00 C ATOM 365 O THR B 12 -8.838 -2.370 -20.870 1.00 0.00 O ATOM 366 CB THR B 12 -11.541 -0.925 -21.922 1.00 0.00 C ATOM 367 OG1 THR B 12 -10.683 -1.237 -23.015 1.00 0.00 O ATOM 368 CG2 THR B 12 -12.223 0.378 -22.344 1.00 0.00 C ATOM 0 HA THR B 12 -11.174 -0.418 -19.878 1.00 0.00 H new ATOM 0 HB THR B 12 -12.299 -1.663 -21.658 1.00 0.00 H new ATOM 0 HG1 THR B 12 -9.876 -0.683 -22.966 1.00 0.00 H new ATOM 0 HG21 THR B 12 -12.889 0.184 -23.185 1.00 0.00 H new ATOM 0 HG22 THR B 12 -12.800 0.774 -21.508 1.00 0.00 H new ATOM 0 HG23 THR B 12 -11.467 1.105 -22.640 1.00 0.00 H new ATOM 376 N ALA B 13 -10.469 -2.684 -19.335 1.00 0.00 N ATOM 377 CA ALA B 13 -9.907 -3.924 -18.828 1.00 0.00 C ATOM 378 C ALA B 13 -10.884 -5.071 -19.100 1.00 0.00 C ATOM 379 O ALA B 13 -12.091 -4.918 -18.917 1.00 0.00 O ATOM 380 CB ALA B 13 -9.588 -3.770 -17.340 1.00 0.00 C ATOM 0 H ALA B 13 -11.332 -2.389 -18.878 1.00 0.00 H new ATOM 0 HA ALA B 13 -8.973 -4.159 -19.338 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -9.166 -4.701 -16.960 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -8.868 -2.963 -17.204 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -10.502 -3.536 -16.794 1.00 0.00 H new ATOM 386 N LEU B 14 -10.326 -6.192 -19.531 1.00 0.00 N ATOM 387 CA LEU B 14 -11.133 -7.363 -19.829 1.00 0.00 C ATOM 388 C LEU B 14 -10.722 -8.508 -18.902 1.00 0.00 C ATOM 389 O LEU B 14 -9.578 -8.956 -18.932 1.00 0.00 O ATOM 390 CB LEU B 14 -11.042 -7.712 -21.316 1.00 0.00 C ATOM 391 CG LEU B 14 -12.105 -7.082 -22.219 1.00 0.00 C ATOM 392 CD1 LEU B 14 -11.829 -5.593 -22.435 1.00 0.00 C ATOM 393 CD2 LEU B 14 -12.219 -7.842 -23.542 1.00 0.00 C ATOM 0 H LEU B 14 -9.325 -6.315 -19.681 1.00 0.00 H new ATOM 0 HA LEU B 14 -12.187 -7.159 -19.637 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -10.060 -7.411 -21.680 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -11.102 -8.795 -21.419 1.00 0.00 H new ATOM 0 HG LEU B 14 -13.070 -7.160 -21.718 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -12.599 -5.170 -23.080 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -11.837 -5.078 -21.474 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -10.853 -5.468 -22.905 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -12.981 -7.375 -24.166 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -11.260 -7.817 -24.060 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -12.497 -8.877 -23.344 1.00 0.00 H new ATOM 404 N ASN B 15 -11.681 -8.951 -18.101 1.00 0.00 N ATOM 405 CA ASN B 15 -11.434 -10.036 -17.167 1.00 0.00 C ATOM 406 C ASN B 15 -12.266 -11.253 -17.574 1.00 0.00 C ATOM 407 O ASN B 15 -13.419 -11.387 -17.166 1.00 0.00 O ATOM 408 CB ASN B 15 -11.838 -9.643 -15.745 1.00 0.00 C ATOM 409 CG ASN B 15 -11.286 -10.638 -14.722 1.00 0.00 C ATOM 410 OD1 ASN B 15 -10.229 -11.221 -14.893 1.00 0.00 O ATOM 411 ND2 ASN B 15 -12.059 -10.797 -13.652 1.00 0.00 N ATOM 0 H ASN B 15 -12.630 -8.578 -18.080 1.00 0.00 H new ATOM 0 HA ASN B 15 -10.368 -10.263 -17.189 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -11.467 -8.643 -15.521 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -12.925 -9.604 -15.670 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -11.778 -11.439 -12.911 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -12.933 -10.277 -13.572 1.00 0.00 H new ATOM 417 N THR B 16 -11.650 -12.111 -18.375 1.00 0.00 N ATOM 418 CA THR B 16 -12.318 -13.313 -18.843 1.00 0.00 C ATOM 419 C THR B 16 -11.625 -14.559 -18.289 1.00 0.00 C ATOM 420 O THR B 16 -10.446 -14.786 -18.554 1.00 0.00 O ATOM 421 CB THR B 16 -12.358 -13.268 -20.371 1.00 0.00 C ATOM 422 OG1 THR B 16 -13.350 -12.287 -20.665 1.00 0.00 O ATOM 423 CG2 THR B 16 -12.917 -14.556 -20.981 1.00 0.00 C ATOM 0 H THR B 16 -10.694 -11.997 -18.712 1.00 0.00 H new ATOM 0 HA THR B 16 -13.344 -13.362 -18.479 1.00 0.00 H new ATOM 0 HB THR B 16 -11.353 -13.091 -20.754 1.00 0.00 H new ATOM 0 HG1 THR B 16 -13.439 -12.193 -21.636 1.00 0.00 H new ATOM 0 HG21 THR B 16 -12.923 -14.471 -22.068 1.00 0.00 H new ATOM 0 HG22 THR B 16 -12.292 -15.399 -20.687 1.00 0.00 H new ATOM 0 HG23 THR B 16 -13.934 -14.716 -20.624 1.00 0.00 H new ATOM 445 N ALA B 18 -9.777 -16.838 -15.771 1.00 0.00 N ATOM 446 CA ALA B 18 -8.804 -16.626 -14.713 1.00 0.00 C ATOM 447 C ALA B 18 -7.582 -15.907 -15.286 1.00 0.00 C ATOM 448 O ALA B 18 -6.483 -16.018 -14.746 1.00 0.00 O ATOM 449 CB ALA B 18 -8.445 -17.968 -14.074 1.00 0.00 C ATOM 0 HA ALA B 18 -9.221 -15.993 -13.929 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -7.715 -17.809 -13.280 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -9.343 -18.424 -13.656 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -8.021 -18.629 -14.830 1.00 0.00 H new ATOM 455 N VAL B 19 -7.815 -15.186 -16.372 1.00 0.00 N ATOM 456 CA VAL B 19 -6.747 -14.448 -17.024 1.00 0.00 C ATOM 457 C VAL B 19 -7.042 -12.949 -16.940 1.00 0.00 C ATOM 458 O VAL B 19 -8.195 -12.547 -16.793 1.00 0.00 O ATOM 459 CB VAL B 19 -6.571 -14.942 -18.462 1.00 0.00 C ATOM 460 CG1 VAL B 19 -5.177 -14.601 -18.993 1.00 0.00 C ATOM 461 CG2 VAL B 19 -6.844 -16.444 -18.563 1.00 0.00 C ATOM 0 H VAL B 19 -8.728 -15.097 -16.817 1.00 0.00 H new ATOM 0 HA VAL B 19 -5.799 -14.622 -16.516 1.00 0.00 H new ATOM 0 HB VAL B 19 -7.302 -14.426 -19.085 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -5.079 -14.963 -20.016 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -5.035 -13.520 -18.975 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -4.423 -15.076 -18.366 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -6.712 -16.769 -19.595 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -6.149 -16.984 -17.921 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -7.866 -16.650 -18.246 1.00 0.00 H new ATOM 471 N GLN B 20 -5.979 -12.163 -17.034 1.00 0.00 N ATOM 472 CA GLN B 20 -6.110 -10.717 -16.971 1.00 0.00 C ATOM 473 C GLN B 20 -5.481 -10.072 -18.207 1.00 0.00 C ATOM 474 O GLN B 20 -4.309 -10.301 -18.504 1.00 0.00 O ATOM 475 CB GLN B 20 -5.485 -10.167 -15.687 1.00 0.00 C ATOM 476 CG GLN B 20 -6.498 -10.167 -14.540 1.00 0.00 C ATOM 477 CD GLN B 20 -7.058 -8.763 -14.303 1.00 0.00 C ATOM 478 OE1 GLN B 20 -7.669 -8.156 -15.167 1.00 0.00 O ATOM 479 NE2 GLN B 20 -6.817 -8.283 -13.087 1.00 0.00 N ATOM 0 H GLN B 20 -5.024 -12.500 -17.153 1.00 0.00 H new ATOM 0 HA GLN B 20 -7.171 -10.468 -16.957 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -4.619 -10.770 -15.412 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -5.125 -9.153 -15.859 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -7.313 -10.853 -14.770 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -6.022 -10.531 -13.630 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -6.299 -8.844 -12.411 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -7.150 -7.354 -12.830 1.00 0.00 H new ATOM 486 N LYS B 21 -6.287 -9.277 -18.896 1.00 0.00 N ATOM 487 CA LYS B 21 -5.824 -8.598 -20.093 1.00 0.00 C ATOM 488 C LYS B 21 -6.162 -7.109 -19.992 1.00 0.00 C ATOM 489 O LYS B 21 -7.091 -6.633 -20.643 1.00 0.00 O ATOM 490 CB LYS B 21 -6.388 -9.272 -21.345 1.00 0.00 C ATOM 491 CG LYS B 21 -5.388 -10.273 -21.926 1.00 0.00 C ATOM 492 CD LYS B 21 -5.584 -10.429 -23.435 1.00 0.00 C ATOM 493 CE LYS B 21 -6.097 -11.829 -23.780 1.00 0.00 C ATOM 494 NZ LYS B 21 -7.059 -11.765 -24.903 1.00 0.00 N ATOM 0 H LYS B 21 -7.258 -9.088 -18.647 1.00 0.00 H new ATOM 0 HA LYS B 21 -4.740 -8.675 -20.179 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -7.319 -9.783 -21.099 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -6.628 -8.516 -22.093 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -4.371 -9.938 -21.720 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -5.510 -11.240 -21.438 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -6.291 -9.680 -23.793 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -4.640 -10.247 -23.949 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -5.260 -12.474 -24.046 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -6.576 -12.273 -22.907 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -7.398 -12.723 -25.125 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -7.866 -11.166 -24.635 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -6.590 -11.361 -25.739 1.00 0.00 H new ATOM 503 N TRP B 22 -5.389 -6.413 -19.171 1.00 0.00 N ATOM 504 CA TRP B 22 -5.595 -4.988 -18.976 1.00 0.00 C ATOM 505 C TRP B 22 -4.283 -4.272 -19.303 1.00 0.00 C ATOM 506 O TRP B 22 -3.204 -4.838 -19.134 1.00 0.00 O ATOM 507 CB TRP B 22 -6.099 -4.695 -17.561 1.00 0.00 C ATOM 508 CG TRP B 22 -5.002 -4.265 -16.586 1.00 0.00 C ATOM 509 CD1 TRP B 22 -3.842 -4.884 -16.324 1.00 0.00 C ATOM 510 CD2 TRP B 22 -5.008 -3.091 -15.748 1.00 0.00 C ATOM 511 NE1 TRP B 22 -3.104 -4.197 -15.382 1.00 0.00 N ATOM 512 CE2 TRP B 22 -3.836 -3.072 -15.020 1.00 0.00 C ATOM 513 CE3 TRP B 22 -5.973 -2.078 -15.608 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -3.518 -2.062 -14.104 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -5.641 -1.077 -14.687 1.00 0.00 C ATOM 516 CH2 TRP B 22 -4.465 -1.043 -13.949 1.00 0.00 C ATOM 0 H TRP B 22 -4.619 -6.810 -18.633 1.00 0.00 H new ATOM 0 HA TRP B 22 -6.371 -4.616 -19.644 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -6.854 -3.911 -17.611 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -6.590 -5.586 -17.170 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -3.525 -5.805 -16.791 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -2.190 -4.465 -15.018 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -6.897 -2.072 -16.167 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -2.593 -2.069 -13.547 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -6.349 -0.275 -14.540 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -4.282 -0.233 -13.258 1.00 0.00 H new ATOM 526 N HIS B 23 -4.419 -3.038 -19.766 1.00 0.00 N ATOM 527 CA HIS B 23 -3.258 -2.239 -20.119 1.00 0.00 C ATOM 528 C HIS B 23 -3.304 -0.907 -19.366 1.00 0.00 C ATOM 529 O HIS B 23 -4.307 -0.196 -19.417 1.00 0.00 O ATOM 530 CB HIS B 23 -3.161 -2.061 -21.636 1.00 0.00 C ATOM 531 CG HIS B 23 -4.361 -1.380 -22.251 1.00 0.00 C ATOM 532 ND1 HIS B 23 -5.602 -1.986 -22.343 1.00 0.00 N ATOM 533 CD2 HIS B 23 -4.495 -0.140 -22.805 1.00 0.00 C ATOM 534 CE1 HIS B 23 -6.437 -1.140 -22.927 1.00 0.00 C ATOM 535 NE2 HIS B 23 -5.749 0.003 -23.213 1.00 0.00 N ATOM 0 H HIS B 23 -5.316 -2.572 -19.905 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.349 -2.757 -19.815 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -2.268 -1.480 -21.867 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -3.034 -3.039 -22.099 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -3.713 0.599 -22.896 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -7.480 -1.323 -23.140 1.00 0.00 H new ATOM 0 HE2 HIS B 23 -6.135 0.831 -23.666 1.00 0.00 H new ATOM 542 N PHE B 24 -2.208 -0.609 -18.687 1.00 0.00 N ATOM 543 CA PHE B 24 -2.109 0.625 -17.926 1.00 0.00 C ATOM 544 C PHE B 24 -1.100 1.583 -18.562 1.00 0.00 C ATOM 545 O PHE B 24 0.108 1.368 -18.469 1.00 0.00 O ATOM 546 CB PHE B 24 -1.625 0.248 -16.524 1.00 0.00 C ATOM 547 CG PHE B 24 -1.819 1.351 -15.482 1.00 0.00 C ATOM 548 CD1 PHE B 24 -2.992 2.038 -15.429 1.00 0.00 C ATOM 549 CD2 PHE B 24 -0.819 1.646 -14.609 1.00 0.00 C ATOM 550 CE1 PHE B 24 -3.172 3.062 -14.462 1.00 0.00 C ATOM 551 CE2 PHE B 24 -0.999 2.669 -13.641 1.00 0.00 C ATOM 552 CZ PHE B 24 -2.172 3.356 -13.588 1.00 0.00 C ATOM 0 H PHE B 24 -1.379 -1.201 -18.647 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.077 1.125 -17.901 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.156 -0.646 -16.195 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.567 -0.010 -16.573 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.786 1.805 -16.122 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.113 1.102 -14.652 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.103 3.608 -14.420 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.205 2.902 -12.947 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.309 4.135 -12.852 1.00 0.00 H new ATOM 561 N VAL B 25 -1.632 2.620 -19.192 1.00 0.00 N ATOM 562 CA VAL B 25 -0.793 3.611 -19.843 1.00 0.00 C ATOM 563 C VAL B 25 -1.214 5.009 -19.384 1.00 0.00 C ATOM 564 O VAL B 25 -2.195 5.560 -19.882 1.00 0.00 O ATOM 565 CB VAL B 25 -0.857 3.435 -21.361 1.00 0.00 C ATOM 566 CG1 VAL B 25 -0.405 2.032 -21.770 1.00 0.00 C ATOM 567 CG2 VAL B 25 -2.260 3.736 -21.890 1.00 0.00 C ATOM 0 H VAL B 25 -2.634 2.795 -19.265 1.00 0.00 H new ATOM 0 HA VAL B 25 0.250 3.476 -19.558 1.00 0.00 H new ATOM 0 HB VAL B 25 -0.170 4.152 -21.810 1.00 0.00 H new ATOM 0 HG11 VAL B 25 -0.460 1.934 -22.854 1.00 0.00 H new ATOM 0 HG12 VAL B 25 0.622 1.871 -21.443 1.00 0.00 H new ATOM 0 HG13 VAL B 25 -1.055 1.290 -21.305 1.00 0.00 H new ATOM 0 HG21 VAL B 25 -2.277 3.603 -22.972 1.00 0.00 H new ATOM 0 HG22 VAL B 25 -2.976 3.056 -21.429 1.00 0.00 H new ATOM 0 HG23 VAL B 25 -2.528 4.764 -21.646 1.00 0.00 H new ATOM 577 N LEU B 26 -0.452 5.542 -18.440 1.00 0.00 N ATOM 578 CA LEU B 26 -0.734 6.865 -17.909 1.00 0.00 C ATOM 579 C LEU B 26 0.578 7.538 -17.504 1.00 0.00 C ATOM 580 O LEU B 26 1.560 6.860 -17.203 1.00 0.00 O ATOM 581 CB LEU B 26 -1.757 6.780 -16.775 1.00 0.00 C ATOM 582 CG LEU B 26 -1.189 6.539 -15.375 1.00 0.00 C ATOM 583 CD1 LEU B 26 -0.316 5.283 -15.348 1.00 0.00 C ATOM 584 CD2 LEU B 26 -0.438 7.772 -14.870 1.00 0.00 C ATOM 0 H LEU B 26 0.360 5.082 -18.029 1.00 0.00 H new ATOM 0 HA LEU B 26 -1.191 7.493 -18.674 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -2.329 7.708 -16.758 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -2.458 5.977 -17.004 1.00 0.00 H new ATOM 0 HG LEU B 26 -2.021 6.367 -14.692 1.00 0.00 H new ATOM 0 HD11 LEU B 26 0.076 5.134 -14.342 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -0.914 4.418 -15.637 1.00 0.00 H new ATOM 0 HD13 LEU B 26 0.513 5.401 -16.046 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -0.044 7.575 -13.873 1.00 0.00 H new ATOM 0 HD22 LEU B 26 0.385 7.999 -15.547 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -1.119 8.622 -14.829 1.00 0.00 H new ATOM 609 N GLY B 28 3.224 8.448 -18.589 1.00 0.00 N ATOM 610 CA GLY B 28 4.214 8.279 -19.639 1.00 0.00 C ATOM 611 C GLY B 28 4.691 6.828 -19.714 1.00 0.00 C ATOM 612 O GLY B 28 4.957 6.313 -20.799 1.00 0.00 O ATOM 0 HA2 GLY B 28 3.787 8.575 -20.597 1.00 0.00 H new ATOM 0 HA3 GLY B 28 5.064 8.936 -19.452 1.00 0.00 H new ATOM 616 N TYR B 29 4.787 6.209 -18.546 1.00 0.00 N ATOM 617 CA TYR B 29 5.229 4.827 -18.466 1.00 0.00 C ATOM 618 C TYR B 29 4.079 3.866 -18.771 1.00 0.00 C ATOM 619 O TYR B 29 2.947 4.090 -18.343 1.00 0.00 O ATOM 620 CB TYR B 29 5.686 4.614 -17.021 1.00 0.00 C ATOM 621 CG TYR B 29 6.806 5.558 -16.578 1.00 0.00 C ATOM 622 CD1 TYR B 29 7.733 6.008 -17.496 1.00 0.00 C ATOM 623 CD2 TYR B 29 6.889 5.959 -15.260 1.00 0.00 C ATOM 624 CE1 TYR B 29 8.787 6.896 -17.078 1.00 0.00 C ATOM 625 CE2 TYR B 29 7.943 6.847 -14.843 1.00 0.00 C ATOM 626 CZ TYR B 29 8.840 7.272 -15.772 1.00 0.00 C ATOM 627 OH TYR B 29 9.835 8.110 -15.378 1.00 0.00 O ATOM 0 H TYR B 29 4.566 6.639 -17.648 1.00 0.00 H new ATOM 0 HA TYR B 29 6.022 4.635 -19.188 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.831 4.744 -16.357 1.00 0.00 H new ATOM 0 HB3 TYR B 29 6.025 3.585 -16.906 1.00 0.00 H new ATOM 0 HD1 TYR B 29 7.668 5.694 -18.527 1.00 0.00 H new ATOM 0 HD2 TYR B 29 6.164 5.607 -14.542 1.00 0.00 H new ATOM 0 HE1 TYR B 29 9.519 7.255 -17.786 1.00 0.00 H new ATOM 0 HE2 TYR B 29 8.019 7.168 -13.815 1.00 0.00 H new ATOM 0 HH TYR B 29 9.747 8.294 -14.419 1.00 0.00 H new ATOM 636 N LYS B 30 4.408 2.815 -19.507 1.00 0.00 N ATOM 637 CA LYS B 30 3.416 1.818 -19.874 1.00 0.00 C ATOM 638 C LYS B 30 3.669 0.536 -19.078 1.00 0.00 C ATOM 639 O LYS B 30 4.783 0.013 -19.073 1.00 0.00 O ATOM 640 CB LYS B 30 3.403 1.607 -21.390 1.00 0.00 C ATOM 641 CG LYS B 30 4.712 0.975 -21.867 1.00 0.00 C ATOM 642 CD LYS B 30 4.638 0.617 -23.352 1.00 0.00 C ATOM 643 CE LYS B 30 6.038 0.422 -23.940 1.00 0.00 C ATOM 644 NZ LYS B 30 6.264 1.359 -25.063 1.00 0.00 N ATOM 0 H LYS B 30 5.348 2.632 -19.859 1.00 0.00 H new ATOM 0 HA LYS B 30 2.415 2.164 -19.614 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.565 0.967 -21.664 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.252 2.562 -21.892 1.00 0.00 H new ATOM 0 HG2 LYS B 30 5.537 1.666 -21.697 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.921 0.079 -21.283 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.055 -0.295 -23.481 1.00 0.00 H new ATOM 0 HD3 LYS B 30 4.119 1.407 -23.895 1.00 0.00 H new ATOM 0 HE2 LYS B 30 6.789 0.584 -23.167 1.00 0.00 H new ATOM 0 HE3 LYS B 30 6.153 -0.605 -24.287 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 7.218 1.213 -25.450 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 5.558 1.186 -25.807 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 6.175 2.337 -24.722 1.00 0.00 H new ATOM 653 N CYS B 31 2.617 0.066 -18.424 1.00 0.00 N ATOM 654 CA CYS B 31 2.711 -1.145 -17.626 1.00 0.00 C ATOM 655 C CYS B 31 1.530 -2.048 -17.984 1.00 0.00 C ATOM 656 O CYS B 31 0.375 -1.680 -17.774 1.00 0.00 O ATOM 657 CB CYS B 31 2.758 -0.833 -16.128 1.00 0.00 C ATOM 658 SG CYS B 31 4.113 -1.659 -15.215 1.00 0.00 S ATOM 0 H CYS B 31 1.695 0.502 -18.430 1.00 0.00 H new ATOM 0 HA CYS B 31 3.644 -1.662 -17.852 1.00 0.00 H new ATOM 0 HB2 CYS B 31 2.856 0.245 -15.998 1.00 0.00 H new ATOM 0 HB3 CYS B 31 1.807 -1.123 -15.681 1.00 0.00 H new ATOM 662 N GLU B 32 1.860 -3.216 -18.517 1.00 0.00 N ATOM 663 CA GLU B 32 0.840 -4.176 -18.906 1.00 0.00 C ATOM 664 C GLU B 32 1.185 -5.565 -18.366 1.00 0.00 C ATOM 665 O GLU B 32 2.298 -6.052 -18.560 1.00 0.00 O ATOM 666 CB GLU B 32 0.668 -4.206 -20.426 1.00 0.00 C ATOM 667 CG GLU B 32 -0.104 -2.979 -20.915 1.00 0.00 C ATOM 668 CD GLU B 32 0.749 -2.141 -21.871 1.00 0.00 C ATOM 669 OE1 GLU B 32 1.450 -1.219 -21.429 1.00 0.00 O ATOM 670 OE2 GLU B 32 0.665 -2.477 -23.113 1.00 0.00 O ATOM 0 H GLU B 32 2.819 -3.519 -18.688 1.00 0.00 H new ATOM 0 HA GLU B 32 -0.110 -3.864 -18.471 1.00 0.00 H new ATOM 0 HB2 GLU B 32 1.646 -4.239 -20.906 1.00 0.00 H new ATOM 0 HB3 GLU B 32 0.139 -5.113 -20.718 1.00 0.00 H new ATOM 0 HG2 GLU B 32 -1.017 -3.296 -21.419 1.00 0.00 H new ATOM 0 HG3 GLU B 32 -0.406 -2.371 -20.062 1.00 0.00 H new ATOM 676 N ILE B 33 0.211 -6.164 -17.697 1.00 0.00 N ATOM 677 CA ILE B 33 0.397 -7.487 -17.126 1.00 0.00 C ATOM 678 C ILE B 33 -0.630 -8.447 -17.731 1.00 0.00 C ATOM 679 O ILE B 33 -1.834 -8.261 -17.561 1.00 0.00 O ATOM 680 CB ILE B 33 0.354 -7.423 -15.599 1.00 0.00 C ATOM 681 CG1 ILE B 33 1.527 -6.606 -15.051 1.00 0.00 C ATOM 682 CG2 ILE B 33 0.301 -8.826 -14.992 1.00 0.00 C ATOM 683 CD1 ILE B 33 1.084 -5.188 -14.684 1.00 0.00 C ATOM 0 H ILE B 33 -0.711 -5.757 -17.537 1.00 0.00 H new ATOM 0 HA ILE B 33 1.384 -7.875 -17.377 1.00 0.00 H new ATOM 0 HB ILE B 33 -0.562 -6.910 -15.305 1.00 0.00 H new ATOM 0 HG12 ILE B 33 1.940 -7.101 -14.172 1.00 0.00 H new ATOM 0 HG13 ILE B 33 2.323 -6.561 -15.795 1.00 0.00 H new ATOM 0 HG21 ILE B 33 0.271 -8.751 -13.905 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -0.592 -9.342 -15.345 1.00 0.00 H new ATOM 0 HG23 ILE B 33 1.186 -9.386 -15.293 1.00 0.00 H new ATOM 0 HD11 ILE B 33 1.936 -4.629 -14.297 1.00 0.00 H new ATOM 0 HD12 ILE B 33 0.694 -4.688 -15.570 1.00 0.00 H new ATOM 0 HD13 ILE B 33 0.306 -5.236 -13.922 1.00 0.00 H new ATOM 694 N LEU B 34 -0.116 -9.454 -18.423 1.00 0.00 N ATOM 695 CA LEU B 34 -0.973 -10.443 -19.052 1.00 0.00 C ATOM 696 C LEU B 34 -0.680 -11.821 -18.455 1.00 0.00 C ATOM 697 O LEU B 34 -0.177 -12.706 -19.144 1.00 0.00 O ATOM 698 CB LEU B 34 -0.826 -10.389 -20.575 1.00 0.00 C ATOM 699 CG LEU B 34 -1.575 -9.258 -21.281 1.00 0.00 C ATOM 700 CD1 LEU B 34 -0.689 -8.019 -21.425 1.00 0.00 C ATOM 701 CD2 LEU B 34 -2.129 -9.725 -22.630 1.00 0.00 C ATOM 0 H LEU B 34 0.883 -9.605 -18.561 1.00 0.00 H new ATOM 0 HA LEU B 34 -2.021 -10.223 -18.847 1.00 0.00 H new ATOM 0 HB2 LEU B 34 0.234 -10.302 -20.815 1.00 0.00 H new ATOM 0 HB3 LEU B 34 -1.169 -11.338 -20.987 1.00 0.00 H new ATOM 0 HG LEU B 34 -2.427 -8.975 -20.662 1.00 0.00 H new ATOM 0 HD11 LEU B 34 -1.246 -7.230 -21.930 1.00 0.00 H new ATOM 0 HD12 LEU B 34 -0.384 -7.673 -20.437 1.00 0.00 H new ATOM 0 HD13 LEU B 34 0.196 -8.270 -22.010 1.00 0.00 H new ATOM 0 HD21 LEU B 34 -2.657 -8.902 -23.111 1.00 0.00 H new ATOM 0 HD22 LEU B 34 -1.307 -10.051 -23.268 1.00 0.00 H new ATOM 0 HD23 LEU B 34 -2.818 -10.555 -22.473 1.00 0.00 H new ATOM 712 N ALA B 35 -1.006 -11.958 -17.178 1.00 0.00 N ATOM 713 CA ALA B 35 -0.783 -13.212 -16.479 1.00 0.00 C ATOM 714 C ALA B 35 -2.064 -13.618 -15.748 1.00 0.00 C ATOM 715 O ALA B 35 -2.435 -14.790 -15.741 1.00 0.00 O ATOM 716 CB ALA B 35 0.409 -13.065 -15.531 1.00 0.00 C ATOM 0 H ALA B 35 -1.423 -11.221 -16.609 1.00 0.00 H new ATOM 0 HA ALA B 35 -0.540 -14.006 -17.185 1.00 0.00 H new ATOM 0 HB1 ALA B 35 0.575 -14.006 -15.007 1.00 0.00 H new ATOM 0 HB2 ALA B 35 1.300 -12.806 -16.104 1.00 0.00 H new ATOM 0 HB3 ALA B 35 0.202 -12.278 -14.806 1.00 0.00 H new