USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 367 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 Set 1.1: A 44 HIS : no HD1:sc= -1.22 K(o=-1.3,f=-2.9!) USER MOD Set 1.2: A 47 CYS SG : rot -26:sc= -0.0828 USER MOD Single : A 1 ARG N :NH3+ 163:sc= -0.0211 (180deg=-0.418) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc=-0.00786 X(o=-0.0079,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0369 K(o=-0.037,f=-1.1) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.237 USER MOD Single : A 17 HIS :FLIP no HD1:sc= -3.18 F(o=-4.8!,f=-3.2) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 38:sc= 0.62 USER MOD Single : A 39 ASN : amide:sc= -0.104 K(o=-0.1,f=-0.75) USER MOD Single : A 40 SER OG : rot -85:sc=-0.00585 USER MOD Single : A 46 ASN : amide:sc= -8.59! C(o=-8.6!,f=-9!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0339) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -29.942 5.055 -0.480 1.00 0.00 N ATOM 2 CA ARG A 1 -29.683 5.830 -1.682 1.00 0.00 C ATOM 3 C ARG A 1 -30.889 6.712 -2.013 1.00 0.00 C ATOM 4 O ARG A 1 -31.153 6.996 -3.181 1.00 0.00 O ATOM 5 CB ARG A 1 -29.386 4.916 -2.873 1.00 0.00 C ATOM 6 CG ARG A 1 -30.577 4.005 -3.176 1.00 0.00 C ATOM 7 CD ARG A 1 -30.849 3.940 -4.680 1.00 0.00 C ATOM 8 NE ARG A 1 -31.618 2.718 -5.003 1.00 0.00 N ATOM 9 CZ ARG A 1 -31.971 2.358 -6.244 1.00 0.00 C ATOM 10 NH1 ARG A 1 -31.626 3.125 -7.288 1.00 0.00 N ATOM 11 NH2 ARG A 1 -32.670 1.231 -6.443 1.00 0.00 N ATOM 0 H1 ARG A 1 -29.265 4.267 -0.422 1.00 0.00 H new ATOM 0 H2 ARG A 1 -29.836 5.665 0.356 1.00 0.00 H new ATOM 0 H3 ARG A 1 -30.911 4.678 -0.512 1.00 0.00 H new ATOM 0 HA ARG A 1 -28.811 6.456 -1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -29.153 5.520 -3.750 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -28.505 4.310 -2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -30.379 3.003 -2.795 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -31.462 4.374 -2.658 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -31.404 4.823 -4.996 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -29.907 3.943 -5.229 1.00 0.00 H new ATOM 0 HE ARG A 1 -31.897 2.111 -4.232 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -31.095 3.983 -7.137 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -31.895 2.851 -8.233 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -32.933 0.647 -5.649 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -32.938 0.958 -7.388 1.00 0.00 H new ATOM 22 N ILE A 2 -31.588 7.121 -0.965 1.00 0.00 N ATOM 23 CA ILE A 2 -32.760 7.965 -1.130 1.00 0.00 C ATOM 24 C ILE A 2 -32.508 8.963 -2.262 1.00 0.00 C ATOM 25 O ILE A 2 -33.384 9.201 -3.092 1.00 0.00 O ATOM 26 CB ILE A 2 -33.137 8.624 0.198 1.00 0.00 C ATOM 27 CG1 ILE A 2 -32.029 9.564 0.679 1.00 0.00 C ATOM 28 CG2 ILE A 2 -33.493 7.571 1.251 1.00 0.00 C ATOM 29 CD1 ILE A 2 -30.823 8.773 1.189 1.00 0.00 C ATOM 0 H ILE A 2 -31.366 6.884 0.002 1.00 0.00 H new ATOM 0 HA ILE A 2 -33.624 7.366 -1.418 1.00 0.00 H new ATOM 0 HB ILE A 2 -34.027 9.232 0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -31.721 10.217 -0.138 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -32.410 10.205 1.474 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -33.757 8.066 2.186 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -34.339 6.979 0.902 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -32.636 6.917 1.416 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -30.050 9.464 1.525 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -31.129 8.139 2.021 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -30.429 8.151 0.385 1.00 0.00 H new ATOM 40 N TYR A 3 -31.306 9.522 -2.260 1.00 0.00 N ATOM 41 CA TYR A 3 -30.928 10.488 -3.275 1.00 0.00 C ATOM 42 C TYR A 3 -31.663 11.815 -3.070 1.00 0.00 C ATOM 43 O TYR A 3 -31.033 12.864 -2.943 1.00 0.00 O ATOM 44 CB TYR A 3 -31.358 9.884 -4.614 1.00 0.00 C ATOM 45 CG TYR A 3 -30.466 10.283 -5.791 1.00 0.00 C ATOM 46 CD1 TYR A 3 -30.629 11.513 -6.395 1.00 0.00 C ATOM 47 CD2 TYR A 3 -29.499 9.412 -6.251 1.00 0.00 C ATOM 48 CE1 TYR A 3 -29.790 11.888 -7.503 1.00 0.00 C ATOM 49 CE2 TYR A 3 -28.659 9.787 -7.359 1.00 0.00 C ATOM 50 CZ TYR A 3 -28.846 11.007 -7.930 1.00 0.00 C ATOM 51 OH TYR A 3 -28.053 11.361 -8.977 1.00 0.00 O ATOM 0 H TYR A 3 -30.581 9.323 -1.570 1.00 0.00 H new ATOM 0 HA TYR A 3 -29.858 10.691 -3.231 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -31.362 8.798 -4.526 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -32.382 10.190 -4.827 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -31.386 12.194 -6.036 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -29.372 8.449 -5.780 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -29.908 12.848 -7.984 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -27.898 9.115 -7.728 1.00 0.00 H new ATOM 0 HH TYR A 3 -27.425 10.635 -9.172 1.00 0.00 H new ATOM 60 N LYS A 4 -32.985 11.725 -3.044 1.00 0.00 N ATOM 61 CA LYS A 4 -33.811 12.906 -2.855 1.00 0.00 C ATOM 62 C LYS A 4 -33.523 13.510 -1.480 1.00 0.00 C ATOM 63 O LYS A 4 -33.889 14.654 -1.212 1.00 0.00 O ATOM 64 CB LYS A 4 -35.286 12.568 -3.083 1.00 0.00 C ATOM 65 CG LYS A 4 -35.769 11.518 -2.080 1.00 0.00 C ATOM 66 CD LYS A 4 -36.643 12.155 -0.998 1.00 0.00 C ATOM 67 CE LYS A 4 -37.699 11.169 -0.496 1.00 0.00 C ATOM 68 NZ LYS A 4 -38.704 11.866 0.340 1.00 0.00 N ATOM 0 H LYS A 4 -33.504 10.853 -3.151 1.00 0.00 H new ATOM 0 HA LYS A 4 -33.564 13.667 -3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -35.889 13.471 -2.988 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -35.425 12.197 -4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -36.334 10.745 -2.601 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -34.911 11.029 -1.618 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -36.019 12.480 -0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -37.131 13.044 -1.397 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -38.191 10.691 -1.343 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -37.221 10.379 0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -39.413 11.182 0.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -38.233 12.302 1.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -39.172 12.604 -0.223 1.00 0.00 H new ATOM 78 N GLY A 5 -32.870 12.717 -0.644 1.00 0.00 N ATOM 79 CA GLY A 5 -32.529 13.160 0.697 1.00 0.00 C ATOM 80 C GLY A 5 -31.108 13.726 0.743 1.00 0.00 C ATOM 81 O GLY A 5 -30.798 14.566 1.586 1.00 0.00 O ATOM 0 H GLY A 5 -32.568 11.769 -0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -33.238 13.921 1.024 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -32.614 12.325 1.392 1.00 0.00 H new ATOM 85 N VAL A 6 -30.283 13.245 -0.176 1.00 0.00 N ATOM 86 CA VAL A 6 -28.903 13.693 -0.251 1.00 0.00 C ATOM 87 C VAL A 6 -28.761 14.702 -1.392 1.00 0.00 C ATOM 88 O VAL A 6 -27.654 14.961 -1.863 1.00 0.00 O ATOM 89 CB VAL A 6 -27.970 12.490 -0.397 1.00 0.00 C ATOM 90 CG1 VAL A 6 -27.960 11.645 0.879 1.00 0.00 C ATOM 91 CG2 VAL A 6 -28.352 11.643 -1.612 1.00 0.00 C ATOM 0 H VAL A 6 -30.544 12.549 -0.875 1.00 0.00 H new ATOM 0 HA VAL A 6 -28.615 14.201 0.670 1.00 0.00 H new ATOM 0 HB VAL A 6 -26.960 12.868 -0.557 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -27.289 10.796 0.748 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -27.617 12.253 1.716 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -28.967 11.283 1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -27.673 10.794 -1.692 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -29.373 11.280 -1.496 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -28.283 12.250 -2.515 1.00 0.00 H new ATOM 101 N ILE A 7 -29.898 15.245 -1.806 1.00 0.00 N ATOM 102 CA ILE A 7 -29.913 16.219 -2.883 1.00 0.00 C ATOM 103 C ILE A 7 -28.713 17.157 -2.734 1.00 0.00 C ATOM 104 O ILE A 7 -28.183 17.655 -3.726 1.00 0.00 O ATOM 105 CB ILE A 7 -31.259 16.945 -2.929 1.00 0.00 C ATOM 106 CG1 ILE A 7 -32.377 16.000 -3.372 1.00 0.00 C ATOM 107 CG2 ILE A 7 -31.179 18.193 -3.811 1.00 0.00 C ATOM 108 CD1 ILE A 7 -33.753 16.601 -3.076 1.00 0.00 C ATOM 0 H ILE A 7 -30.814 15.028 -1.414 1.00 0.00 H new ATOM 0 HA ILE A 7 -29.811 15.722 -3.848 1.00 0.00 H new ATOM 0 HB ILE A 7 -31.502 17.279 -1.920 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -32.286 15.799 -4.439 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -32.275 15.044 -2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -32.149 18.690 -3.827 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -30.428 18.874 -3.410 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -30.903 17.905 -4.825 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -34.530 15.909 -3.401 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -33.850 16.778 -2.005 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -33.861 17.544 -3.611 1.00 0.00 H new ATOM 119 N GLN A 8 -28.321 17.370 -1.487 1.00 0.00 N ATOM 120 CA GLN A 8 -27.193 18.239 -1.196 1.00 0.00 C ATOM 121 C GLN A 8 -25.972 17.817 -2.015 1.00 0.00 C ATOM 122 O GLN A 8 -25.044 18.603 -2.203 1.00 0.00 O ATOM 123 CB GLN A 8 -26.875 18.241 0.302 1.00 0.00 C ATOM 124 CG GLN A 8 -26.107 16.981 0.701 1.00 0.00 C ATOM 125 CD GLN A 8 -24.913 17.326 1.594 1.00 0.00 C ATOM 126 OE1 GLN A 8 -23.954 17.954 1.177 1.00 0.00 O ATOM 127 NE2 GLN A 8 -25.024 16.881 2.842 1.00 0.00 N ATOM 0 H GLN A 8 -28.764 16.956 -0.667 1.00 0.00 H new ATOM 0 HA GLN A 8 -27.461 19.257 -1.479 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -26.287 19.124 0.551 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -27.801 18.303 0.874 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -26.773 16.296 1.226 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -25.759 16.464 -0.193 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -25.854 16.361 3.126 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -24.279 17.060 3.515 1.00 0.00 H new ATOM 134 N ALA A 9 -26.011 16.576 -2.480 1.00 0.00 N ATOM 135 CA ALA A 9 -24.919 16.040 -3.274 1.00 0.00 C ATOM 136 C ALA A 9 -24.506 17.071 -4.326 1.00 0.00 C ATOM 137 O ALA A 9 -23.359 17.084 -4.771 1.00 0.00 O ATOM 138 CB ALA A 9 -25.346 14.710 -3.897 1.00 0.00 C ATOM 0 H ALA A 9 -26.782 15.927 -2.322 1.00 0.00 H new ATOM 0 HA ALA A 9 -24.049 15.842 -2.647 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -24.527 14.308 -4.493 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -25.601 14.004 -3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -26.215 14.870 -4.536 1.00 0.00 H new ATOM 144 N ILE A 10 -25.463 17.911 -4.694 1.00 0.00 N ATOM 145 CA ILE A 10 -25.213 18.943 -5.686 1.00 0.00 C ATOM 146 C ILE A 10 -24.848 20.248 -4.976 1.00 0.00 C ATOM 147 O ILE A 10 -24.175 21.103 -5.550 1.00 0.00 O ATOM 148 CB ILE A 10 -26.405 19.072 -6.637 1.00 0.00 C ATOM 149 CG1 ILE A 10 -27.689 19.386 -5.866 1.00 0.00 C ATOM 150 CG2 ILE A 10 -26.550 17.823 -7.507 1.00 0.00 C ATOM 151 CD1 ILE A 10 -28.767 18.338 -6.148 1.00 0.00 C ATOM 0 H ILE A 10 -26.413 17.898 -4.323 1.00 0.00 H new ATOM 0 HA ILE A 10 -24.363 18.672 -6.313 1.00 0.00 H new ATOM 0 HB ILE A 10 -26.218 19.911 -7.307 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -27.477 19.417 -4.797 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -28.054 20.374 -6.147 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -27.404 17.941 -8.173 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -25.645 17.684 -8.098 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -26.704 16.952 -6.870 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -29.669 18.584 -5.588 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -28.993 18.327 -7.214 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -28.408 17.355 -5.843 1.00 0.00 H new ATOM 162 N GLN A 11 -25.307 20.361 -3.739 1.00 0.00 N ATOM 163 CA GLN A 11 -25.037 21.547 -2.945 1.00 0.00 C ATOM 164 C GLN A 11 -23.572 21.962 -3.092 1.00 0.00 C ATOM 165 O GLN A 11 -23.218 23.109 -2.826 1.00 0.00 O ATOM 166 CB GLN A 11 -25.398 21.318 -1.476 1.00 0.00 C ATOM 167 CG GLN A 11 -26.114 22.536 -0.891 1.00 0.00 C ATOM 168 CD GLN A 11 -27.622 22.295 -0.797 1.00 0.00 C ATOM 169 OE1 GLN A 11 -28.086 21.334 -0.205 1.00 0.00 O ATOM 170 NE2 GLN A 11 -28.357 23.216 -1.413 1.00 0.00 N ATOM 0 H GLN A 11 -25.865 19.650 -3.266 1.00 0.00 H new ATOM 0 HA GLN A 11 -25.663 22.359 -3.316 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -26.037 20.439 -1.388 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -24.493 21.114 -0.903 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -25.715 22.755 0.099 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -25.920 23.410 -1.513 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -27.903 23.995 -1.890 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -29.374 23.143 -1.409 1.00 0.00 H new ATOM 177 N LYS A 12 -22.758 21.005 -3.514 1.00 0.00 N ATOM 178 CA LYS A 12 -21.339 21.256 -3.699 1.00 0.00 C ATOM 179 C LYS A 12 -21.149 22.628 -4.349 1.00 0.00 C ATOM 180 O LYS A 12 -20.181 23.328 -4.057 1.00 0.00 O ATOM 181 CB LYS A 12 -20.690 20.111 -4.478 1.00 0.00 C ATOM 182 CG LYS A 12 -21.592 18.874 -4.491 1.00 0.00 C ATOM 183 CD LYS A 12 -21.933 18.430 -3.068 1.00 0.00 C ATOM 184 CE LYS A 12 -21.226 17.119 -2.719 1.00 0.00 C ATOM 185 NZ LYS A 12 -20.821 17.112 -1.294 1.00 0.00 N ATOM 0 H LYS A 12 -23.055 20.054 -3.733 1.00 0.00 H new ATOM 0 HA LYS A 12 -20.828 21.285 -2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -20.490 20.430 -5.501 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -19.729 19.860 -4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -22.509 19.094 -5.037 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -21.094 18.062 -5.020 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -21.639 19.206 -2.361 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -23.011 18.303 -2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -21.889 16.277 -2.919 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -20.349 16.992 -3.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -20.343 16.215 -1.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -20.172 17.904 -1.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -21.664 17.212 -0.693 1.00 0.00 H new ATOM 195 N SER A 13 -22.089 22.972 -5.217 1.00 0.00 N ATOM 196 CA SER A 13 -22.038 24.247 -5.911 1.00 0.00 C ATOM 197 C SER A 13 -22.195 25.393 -4.910 1.00 0.00 C ATOM 198 O SER A 13 -21.416 26.345 -4.921 1.00 0.00 O ATOM 199 CB SER A 13 -23.119 24.331 -6.990 1.00 0.00 C ATOM 200 OG SER A 13 -24.411 24.560 -6.434 1.00 0.00 O ATOM 0 H SER A 13 -22.891 22.389 -5.456 1.00 0.00 H new ATOM 0 HA SER A 13 -21.068 24.332 -6.401 1.00 0.00 H new ATOM 0 HB2 SER A 13 -22.876 25.135 -7.685 1.00 0.00 H new ATOM 0 HB3 SER A 13 -23.130 23.405 -7.565 1.00 0.00 H new ATOM 0 HG SER A 13 -25.073 24.609 -7.155 1.00 0.00 H new ATOM 205 N ASP A 14 -23.210 25.265 -4.066 1.00 0.00 N ATOM 206 CA ASP A 14 -23.480 26.279 -3.061 1.00 0.00 C ATOM 207 C ASP A 14 -22.215 26.526 -2.239 1.00 0.00 C ATOM 208 O ASP A 14 -21.998 27.629 -1.741 1.00 0.00 O ATOM 209 CB ASP A 14 -24.585 25.825 -2.105 1.00 0.00 C ATOM 210 CG ASP A 14 -24.948 26.831 -1.012 1.00 0.00 C ATOM 211 OD1 ASP A 14 -24.960 28.040 -1.333 1.00 0.00 O ATOM 212 OD2 ASP A 14 -25.206 26.370 0.122 1.00 0.00 O ATOM 0 H ASP A 14 -23.855 24.474 -4.058 1.00 0.00 H new ATOM 0 HA ASP A 14 -23.797 27.187 -3.574 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -25.480 25.605 -2.687 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -24.275 24.893 -1.632 1.00 0.00 H new ATOM 216 N GLU A 15 -21.411 25.478 -2.120 1.00 0.00 N ATOM 217 CA GLU A 15 -20.172 25.567 -1.366 1.00 0.00 C ATOM 218 C GLU A 15 -19.121 26.344 -2.162 1.00 0.00 C ATOM 219 O GLU A 15 -18.148 26.838 -1.594 1.00 0.00 O ATOM 220 CB GLU A 15 -19.658 24.176 -0.990 1.00 0.00 C ATOM 221 CG GLU A 15 -20.519 23.552 0.109 1.00 0.00 C ATOM 222 CD GLU A 15 -19.806 23.608 1.462 1.00 0.00 C ATOM 223 OE1 GLU A 15 -19.809 24.706 2.060 1.00 0.00 O ATOM 224 OE2 GLU A 15 -19.275 22.552 1.869 1.00 0.00 O ATOM 0 H GLU A 15 -21.594 24.564 -2.533 1.00 0.00 H new ATOM 0 HA GLU A 15 -20.371 26.107 -0.440 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -19.663 23.533 -1.870 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -18.624 24.246 -0.652 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -21.471 24.079 0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -20.745 22.516 -0.145 1.00 0.00 H new ATOM 229 N GLY A 16 -19.354 26.428 -3.463 1.00 0.00 N ATOM 230 CA GLY A 16 -18.439 27.136 -4.342 1.00 0.00 C ATOM 231 C GLY A 16 -17.003 26.641 -4.155 1.00 0.00 C ATOM 232 O GLY A 16 -16.079 27.442 -4.021 1.00 0.00 O ATOM 0 H GLY A 16 -20.163 26.018 -3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -18.744 26.995 -5.379 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.488 28.206 -4.138 1.00 0.00 H new ATOM 236 N HIS A 17 -16.862 25.323 -4.149 1.00 0.00 N ATOM 237 CA HIS A 17 -15.554 24.712 -3.980 1.00 0.00 C ATOM 238 C HIS A 17 -14.553 25.367 -4.934 1.00 0.00 C ATOM 239 O HIS A 17 -14.583 25.115 -6.138 1.00 0.00 O ATOM 240 CB HIS A 17 -15.637 23.194 -4.156 1.00 0.00 C ATOM 241 CG HIS A 17 -16.614 22.520 -3.225 1.00 0.00 C ATOM 242 ND1 HIS A 17 -17.490 21.497 -3.440 1.00 0.00 N flip ATOM 243 CD2 HIS A 17 -16.764 22.890 -1.899 1.00 0.00 C flip ATOM 244 CE1 HIS A 17 -18.138 21.254 -2.308 1.00 0.00 C flip ATOM 245 NE2 HIS A 17 -17.690 22.117 -1.352 1.00 0.00 N flip ATOM 0 H HIS A 17 -17.631 24.662 -4.258 1.00 0.00 H new ATOM 0 HA HIS A 17 -15.198 24.882 -2.964 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -15.920 22.973 -5.185 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -14.647 22.766 -3.999 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -16.219 23.675 -1.396 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -18.896 20.497 -2.167 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -18.012 22.160 -0.385 1.00 0.00 H new ATOM 253 N PRO A 18 -13.668 26.215 -4.345 1.00 0.00 N ATOM 254 CA PRO A 18 -12.661 26.908 -5.130 1.00 0.00 C ATOM 255 C PRO A 18 -11.533 25.957 -5.536 1.00 0.00 C ATOM 256 O PRO A 18 -11.524 25.437 -6.651 1.00 0.00 O ATOM 257 CB PRO A 18 -12.187 28.048 -4.243 1.00 0.00 C ATOM 258 CG PRO A 18 -12.606 27.678 -2.830 1.00 0.00 C ATOM 259 CD PRO A 18 -13.605 26.536 -2.923 1.00 0.00 C ATOM 0 HA PRO A 18 -13.052 27.291 -6.073 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.106 28.172 -4.310 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.636 28.993 -4.549 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.739 27.379 -2.241 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.053 28.536 -2.328 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.280 25.676 -2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -14.582 26.832 -2.540 1.00 0.00 H new ATOM 264 N PHE A 19 -10.608 25.758 -4.608 1.00 0.00 N ATOM 265 CA PHE A 19 -9.477 24.879 -4.854 1.00 0.00 C ATOM 266 C PHE A 19 -8.982 24.245 -3.553 1.00 0.00 C ATOM 267 O PHE A 19 -8.700 23.048 -3.510 1.00 0.00 O ATOM 268 CB PHE A 19 -8.360 25.743 -5.445 1.00 0.00 C ATOM 269 CG PHE A 19 -8.254 25.664 -6.969 1.00 0.00 C ATOM 270 CD1 PHE A 19 -9.050 26.444 -7.748 1.00 0.00 C ATOM 271 CD2 PHE A 19 -7.361 24.815 -7.545 1.00 0.00 C ATOM 272 CE1 PHE A 19 -8.951 26.371 -9.162 1.00 0.00 C ATOM 273 CE2 PHE A 19 -7.261 24.742 -8.960 1.00 0.00 C ATOM 274 CZ PHE A 19 -8.058 25.522 -9.738 1.00 0.00 C ATOM 0 H PHE A 19 -10.619 26.191 -3.684 1.00 0.00 H new ATOM 0 HA PHE A 19 -9.770 24.075 -5.529 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -8.525 26.781 -5.156 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.409 25.438 -5.008 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -9.758 27.119 -7.291 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.728 24.196 -6.926 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -9.585 26.989 -9.780 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.552 24.067 -9.418 1.00 0.00 H new ATOM 0 HZ PHE A 19 -7.982 25.467 -10.814 1.00 0.00 H new ATOM 283 N ARG A 20 -8.890 25.076 -2.525 1.00 0.00 N ATOM 284 CA ARG A 20 -8.433 24.611 -1.226 1.00 0.00 C ATOM 285 C ARG A 20 -9.431 23.609 -0.640 1.00 0.00 C ATOM 286 O ARG A 20 -9.044 22.694 0.084 1.00 0.00 O ATOM 287 CB ARG A 20 -8.262 25.778 -0.252 1.00 0.00 C ATOM 288 CG ARG A 20 -6.826 26.306 -0.277 1.00 0.00 C ATOM 289 CD ARG A 20 -5.820 25.170 -0.077 1.00 0.00 C ATOM 290 NE ARG A 20 -4.794 25.572 0.911 1.00 0.00 N ATOM 291 CZ ARG A 20 -3.651 24.903 1.120 1.00 0.00 C ATOM 292 NH1 ARG A 20 -3.382 23.798 0.413 1.00 0.00 N ATOM 293 NH2 ARG A 20 -2.777 25.341 2.037 1.00 0.00 N ATOM 0 H ARG A 20 -9.124 26.068 -2.565 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.467 24.127 -1.368 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.953 26.579 -0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.517 25.455 0.757 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.634 26.803 -1.228 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.696 27.054 0.506 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.335 24.273 0.266 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.345 24.922 -1.026 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.967 26.409 1.467 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.047 23.465 -0.285 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.512 23.290 0.573 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.982 26.183 2.575 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.907 24.832 2.196 1.00 0.00 H new ATOM 304 N ALA A 21 -10.696 23.817 -0.975 1.00 0.00 N ATOM 305 CA ALA A 21 -11.751 22.944 -0.491 1.00 0.00 C ATOM 306 C ALA A 21 -11.464 21.508 -0.935 1.00 0.00 C ATOM 307 O ALA A 21 -11.590 20.574 -0.145 1.00 0.00 O ATOM 308 CB ALA A 21 -13.104 23.450 -0.996 1.00 0.00 C ATOM 0 H ALA A 21 -11.014 24.578 -1.576 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.785 22.952 0.598 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.896 22.795 -0.633 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -13.274 24.462 -0.629 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.107 23.454 -2.086 1.00 0.00 H new ATOM 314 N TYR A 22 -11.081 21.378 -2.196 1.00 0.00 N ATOM 315 CA TYR A 22 -10.774 20.072 -2.755 1.00 0.00 C ATOM 316 C TYR A 22 -9.589 19.431 -2.028 1.00 0.00 C ATOM 317 O TYR A 22 -9.554 18.215 -1.844 1.00 0.00 O ATOM 318 CB TYR A 22 -10.389 20.318 -4.215 1.00 0.00 C ATOM 319 CG TYR A 22 -9.226 19.453 -4.705 1.00 0.00 C ATOM 320 CD1 TYR A 22 -7.927 19.809 -4.404 1.00 0.00 C ATOM 321 CD2 TYR A 22 -9.475 18.318 -5.449 1.00 0.00 C ATOM 322 CE1 TYR A 22 -6.832 18.996 -4.867 1.00 0.00 C ATOM 323 CE2 TYR A 22 -8.381 17.505 -5.910 1.00 0.00 C ATOM 324 CZ TYR A 22 -7.113 17.883 -5.597 1.00 0.00 C ATOM 325 OH TYR A 22 -6.078 17.115 -6.033 1.00 0.00 O ATOM 0 H TYR A 22 -10.976 22.156 -2.847 1.00 0.00 H new ATOM 0 HA TYR A 22 -11.627 19.401 -2.656 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -11.258 20.132 -4.846 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.125 21.368 -4.339 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.732 20.697 -3.821 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.491 18.040 -5.685 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.811 19.264 -4.640 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.563 16.614 -6.492 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.427 16.353 -6.540 1.00 0.00 H new ATOM 334 N LEU A 23 -8.648 20.276 -1.636 1.00 0.00 N ATOM 335 CA LEU A 23 -7.465 19.808 -0.934 1.00 0.00 C ATOM 336 C LEU A 23 -7.892 19.009 0.298 1.00 0.00 C ATOM 337 O LEU A 23 -7.385 17.914 0.539 1.00 0.00 O ATOM 338 CB LEU A 23 -6.531 20.977 -0.616 1.00 0.00 C ATOM 339 CG LEU A 23 -5.798 20.904 0.724 1.00 0.00 C ATOM 340 CD1 LEU A 23 -6.765 21.111 1.891 1.00 0.00 C ATOM 341 CD2 LEU A 23 -5.018 19.594 0.851 1.00 0.00 C ATOM 0 H LEU A 23 -8.680 21.284 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.888 19.134 -1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.788 21.049 -1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.113 21.898 -0.639 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.072 21.716 0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.217 21.054 2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.236 22.090 1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.532 20.336 1.870 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.506 19.567 1.813 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.707 18.752 0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.285 19.528 0.047 1.00 0.00 H new ATOM 352 N GLU A 24 -8.821 19.586 1.046 1.00 0.00 N ATOM 353 CA GLU A 24 -9.322 18.942 2.248 1.00 0.00 C ATOM 354 C GLU A 24 -9.789 17.520 1.933 1.00 0.00 C ATOM 355 O GLU A 24 -9.768 16.649 2.801 1.00 0.00 O ATOM 356 CB GLU A 24 -10.449 19.761 2.881 1.00 0.00 C ATOM 357 CG GLU A 24 -10.326 19.776 4.405 1.00 0.00 C ATOM 358 CD GLU A 24 -10.206 21.206 4.932 1.00 0.00 C ATOM 359 OE1 GLU A 24 -11.271 21.817 5.167 1.00 0.00 O ATOM 360 OE2 GLU A 24 -9.050 21.658 5.087 1.00 0.00 O ATOM 0 H GLU A 24 -9.240 20.493 0.842 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.509 18.885 2.971 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.420 20.782 2.500 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -11.413 19.342 2.595 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -11.197 19.293 4.848 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.453 19.199 4.708 1.00 0.00 H new ATOM 365 N SER A 25 -10.198 17.328 0.687 1.00 0.00 N ATOM 366 CA SER A 25 -10.669 16.026 0.246 1.00 0.00 C ATOM 367 C SER A 25 -9.604 14.963 0.521 1.00 0.00 C ATOM 368 O SER A 25 -9.905 13.771 0.555 1.00 0.00 O ATOM 369 CB SER A 25 -11.028 16.045 -1.241 1.00 0.00 C ATOM 370 OG SER A 25 -11.832 14.928 -1.611 1.00 0.00 O ATOM 0 H SER A 25 -10.213 18.052 -0.031 1.00 0.00 H new ATOM 0 HA SER A 25 -11.571 15.781 0.807 1.00 0.00 H new ATOM 0 HB2 SER A 25 -11.560 16.967 -1.474 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.114 16.046 -1.835 1.00 0.00 H new ATOM 0 HG SER A 25 -12.041 14.978 -2.567 1.00 0.00 H new ATOM 375 N GLU A 26 -8.380 15.433 0.710 1.00 0.00 N ATOM 376 CA GLU A 26 -7.268 14.538 0.982 1.00 0.00 C ATOM 377 C GLU A 26 -7.548 13.708 2.235 1.00 0.00 C ATOM 378 O GLU A 26 -7.218 12.524 2.287 1.00 0.00 O ATOM 379 CB GLU A 26 -5.958 15.317 1.120 1.00 0.00 C ATOM 380 CG GLU A 26 -6.059 16.366 2.229 1.00 0.00 C ATOM 381 CD GLU A 26 -5.519 15.820 3.553 1.00 0.00 C ATOM 382 OE1 GLU A 26 -5.520 14.578 3.696 1.00 0.00 O ATOM 383 OE2 GLU A 26 -5.117 16.656 4.390 1.00 0.00 O ATOM 0 H GLU A 26 -8.134 16.422 0.680 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.160 13.858 0.137 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.142 14.628 1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.719 15.804 0.175 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.499 17.257 1.944 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.099 16.669 2.354 1.00 0.00 H new ATOM 388 N VAL A 27 -8.154 14.361 3.215 1.00 0.00 N ATOM 389 CA VAL A 27 -8.483 13.699 4.466 1.00 0.00 C ATOM 390 C VAL A 27 -9.669 12.757 4.243 1.00 0.00 C ATOM 391 O VAL A 27 -9.761 11.710 4.881 1.00 0.00 O ATOM 392 CB VAL A 27 -8.743 14.739 5.558 1.00 0.00 C ATOM 393 CG1 VAL A 27 -7.492 15.580 5.821 1.00 0.00 C ATOM 394 CG2 VAL A 27 -9.935 15.628 5.196 1.00 0.00 C ATOM 0 H VAL A 27 -8.426 15.343 3.168 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.645 13.092 4.808 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.989 14.207 6.477 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.703 16.312 6.601 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.678 14.931 6.143 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.203 16.098 4.906 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.098 16.358 5.989 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.730 16.148 4.260 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.827 15.012 5.081 1.00 0.00 H new ATOM 404 N ALA A 28 -10.544 13.165 3.336 1.00 0.00 N ATOM 405 CA ALA A 28 -11.719 12.370 3.021 1.00 0.00 C ATOM 406 C ALA A 28 -11.280 11.024 2.442 1.00 0.00 C ATOM 407 O ALA A 28 -11.893 9.995 2.720 1.00 0.00 O ATOM 408 CB ALA A 28 -12.620 13.151 2.063 1.00 0.00 C ATOM 0 H ALA A 28 -10.463 14.035 2.809 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.298 12.167 3.922 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.502 12.556 1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.928 14.085 2.533 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -12.073 13.370 1.146 1.00 0.00 H new ATOM 414 N ILE A 29 -10.220 11.076 1.648 1.00 0.00 N ATOM 415 CA ILE A 29 -9.692 9.873 1.027 1.00 0.00 C ATOM 416 C ILE A 29 -8.857 9.101 2.051 1.00 0.00 C ATOM 417 O ILE A 29 -8.827 7.871 2.033 1.00 0.00 O ATOM 418 CB ILE A 29 -8.929 10.221 -0.252 1.00 0.00 C ATOM 419 CG1 ILE A 29 -7.610 10.928 0.070 1.00 0.00 C ATOM 420 CG2 ILE A 29 -9.801 11.041 -1.205 1.00 0.00 C ATOM 421 CD1 ILE A 29 -6.611 10.776 -1.078 1.00 0.00 C ATOM 0 H ILE A 29 -9.713 11.932 1.421 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.504 9.216 0.717 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.679 9.291 -0.763 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.796 11.986 0.257 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.185 10.513 0.984 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -9.234 11.275 -2.106 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.687 10.466 -1.473 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.103 11.967 -0.716 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.683 11.288 -0.823 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.408 9.718 -1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.029 11.214 -1.985 1.00 0.00 H new ATOM 432 N SER A 30 -8.198 9.855 2.918 1.00 0.00 N ATOM 433 CA SER A 30 -7.364 9.257 3.948 1.00 0.00 C ATOM 434 C SER A 30 -8.178 8.249 4.761 1.00 0.00 C ATOM 435 O SER A 30 -7.710 7.146 5.037 1.00 0.00 O ATOM 436 CB SER A 30 -6.773 10.327 4.868 1.00 0.00 C ATOM 437 OG SER A 30 -5.946 9.761 5.882 1.00 0.00 O ATOM 0 H SER A 30 -8.224 10.875 2.929 1.00 0.00 H new ATOM 0 HA SER A 30 -6.538 8.739 3.461 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.190 11.032 4.276 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.581 10.892 5.333 1.00 0.00 H new ATOM 0 HG SER A 30 -5.586 10.476 6.448 1.00 0.00 H new ATOM 442 N GLU A 31 -9.384 8.664 5.121 1.00 0.00 N ATOM 443 CA GLU A 31 -10.268 7.811 5.898 1.00 0.00 C ATOM 444 C GLU A 31 -10.710 6.606 5.064 1.00 0.00 C ATOM 445 O GLU A 31 -10.801 5.492 5.576 1.00 0.00 O ATOM 446 CB GLU A 31 -11.477 8.597 6.410 1.00 0.00 C ATOM 447 CG GLU A 31 -12.207 9.291 5.259 1.00 0.00 C ATOM 448 CD GLU A 31 -13.580 9.796 5.706 1.00 0.00 C ATOM 449 OE1 GLU A 31 -13.598 10.714 6.556 1.00 0.00 O ATOM 450 OE2 GLU A 31 -14.581 9.253 5.190 1.00 0.00 O ATOM 0 H GLU A 31 -9.770 9.579 4.889 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.719 7.446 6.766 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -12.161 7.923 6.926 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -11.151 9.339 7.139 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.609 10.127 4.895 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.324 8.597 4.427 1.00 0.00 H new ATOM 455 N GLU A 32 -10.973 6.871 3.792 1.00 0.00 N ATOM 456 CA GLU A 32 -11.403 5.823 2.883 1.00 0.00 C ATOM 457 C GLU A 32 -10.246 4.866 2.591 1.00 0.00 C ATOM 458 O GLU A 32 -10.451 3.659 2.463 1.00 0.00 O ATOM 459 CB GLU A 32 -11.963 6.416 1.588 1.00 0.00 C ATOM 460 CG GLU A 32 -13.405 6.891 1.782 1.00 0.00 C ATOM 461 CD GLU A 32 -14.010 7.362 0.457 1.00 0.00 C ATOM 462 OE1 GLU A 32 -13.777 6.663 -0.552 1.00 0.00 O ATOM 463 OE2 GLU A 32 -14.691 8.409 0.484 1.00 0.00 O ATOM 0 H GLU A 32 -10.896 7.797 3.370 1.00 0.00 H new ATOM 0 HA GLU A 32 -12.203 5.259 3.362 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.341 7.252 1.267 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.926 5.669 0.795 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -14.007 6.080 2.193 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.429 7.705 2.507 1.00 0.00 H new ATOM 468 N LEU A 33 -9.055 5.438 2.495 1.00 0.00 N ATOM 469 CA LEU A 33 -7.865 4.651 2.223 1.00 0.00 C ATOM 470 C LEU A 33 -7.648 3.650 3.359 1.00 0.00 C ATOM 471 O LEU A 33 -7.188 2.533 3.128 1.00 0.00 O ATOM 472 CB LEU A 33 -6.664 5.564 1.970 1.00 0.00 C ATOM 473 CG LEU A 33 -5.804 5.220 0.752 1.00 0.00 C ATOM 474 CD1 LEU A 33 -4.894 4.026 1.044 1.00 0.00 C ATOM 475 CD2 LEU A 33 -6.673 4.991 -0.486 1.00 0.00 C ATOM 0 H LEU A 33 -8.889 6.439 2.601 1.00 0.00 H new ATOM 0 HA LEU A 33 -7.994 4.072 1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.027 6.586 1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.028 5.548 2.855 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.158 6.072 0.538 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.293 3.802 0.162 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.236 4.265 1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.503 3.158 1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.037 4.748 -1.337 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.361 4.166 -0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.241 5.895 -0.704 1.00 0.00 H new ATOM 486 N VAL A 34 -7.991 4.087 4.562 1.00 0.00 N ATOM 487 CA VAL A 34 -7.840 3.243 5.735 1.00 0.00 C ATOM 488 C VAL A 34 -8.884 2.125 5.692 1.00 0.00 C ATOM 489 O VAL A 34 -8.605 0.995 6.090 1.00 0.00 O ATOM 490 CB VAL A 34 -7.926 4.092 7.005 1.00 0.00 C ATOM 491 CG1 VAL A 34 -7.754 3.227 8.256 1.00 0.00 C ATOM 492 CG2 VAL A 34 -6.899 5.226 6.977 1.00 0.00 C ATOM 0 H VAL A 34 -8.373 5.014 4.750 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.858 2.771 5.741 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.919 4.540 7.042 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.819 3.855 9.144 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.539 2.472 8.287 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.781 2.737 8.229 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.981 5.814 7.891 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.896 4.806 6.905 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.088 5.866 6.115 1.00 0.00 H new ATOM 502 N GLN A 35 -10.065 2.480 5.206 1.00 0.00 N ATOM 503 CA GLN A 35 -11.151 1.520 5.106 1.00 0.00 C ATOM 504 C GLN A 35 -10.819 0.448 4.065 1.00 0.00 C ATOM 505 O GLN A 35 -11.322 -0.671 4.141 1.00 0.00 O ATOM 506 CB GLN A 35 -12.470 2.220 4.771 1.00 0.00 C ATOM 507 CG GLN A 35 -13.317 2.423 6.029 1.00 0.00 C ATOM 508 CD GLN A 35 -14.599 3.194 5.707 1.00 0.00 C ATOM 509 OE1 GLN A 35 -14.629 4.078 4.866 1.00 0.00 O ATOM 510 NE2 GLN A 35 -15.654 2.812 6.421 1.00 0.00 N ATOM 0 H GLN A 35 -10.293 3.418 4.878 1.00 0.00 H new ATOM 0 HA GLN A 35 -11.270 1.033 6.074 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -12.266 3.184 4.306 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -13.027 1.627 4.045 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -13.569 1.455 6.462 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -12.740 2.966 6.777 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -15.561 2.065 7.109 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -16.557 3.266 6.280 1.00 0.00 H new ATOM 517 N LYS A 36 -9.975 0.830 3.119 1.00 0.00 N ATOM 518 CA LYS A 36 -9.570 -0.084 2.064 1.00 0.00 C ATOM 519 C LYS A 36 -8.806 -1.258 2.679 1.00 0.00 C ATOM 520 O LYS A 36 -8.852 -2.373 2.161 1.00 0.00 O ATOM 521 CB LYS A 36 -8.785 0.660 0.982 1.00 0.00 C ATOM 522 CG LYS A 36 -7.290 0.348 1.076 1.00 0.00 C ATOM 523 CD LYS A 36 -6.520 1.000 -0.074 1.00 0.00 C ATOM 524 CE LYS A 36 -6.791 0.276 -1.395 1.00 0.00 C ATOM 525 NZ LYS A 36 -7.218 1.238 -2.435 1.00 0.00 N ATOM 0 H LYS A 36 -9.560 1.760 3.060 1.00 0.00 H new ATOM 0 HA LYS A 36 -10.445 -0.498 1.563 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -9.158 0.377 -0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.943 1.733 1.086 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.900 0.706 2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.138 -0.731 1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.810 2.047 -0.163 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.452 0.982 0.142 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.892 -0.246 -1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.563 -0.479 -1.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.398 0.730 -3.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.088 1.717 -2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.468 1.943 -2.584 1.00 0.00 H new ATOM 535 N TYR A 37 -8.122 -0.969 3.776 1.00 0.00 N ATOM 536 CA TYR A 37 -7.350 -1.988 4.468 1.00 0.00 C ATOM 537 C TYR A 37 -8.153 -3.282 4.609 1.00 0.00 C ATOM 538 O TYR A 37 -7.580 -4.356 4.787 1.00 0.00 O ATOM 539 CB TYR A 37 -7.061 -1.425 5.861 1.00 0.00 C ATOM 540 CG TYR A 37 -8.151 -1.728 6.892 1.00 0.00 C ATOM 541 CD1 TYR A 37 -9.458 -1.362 6.642 1.00 0.00 C ATOM 542 CD2 TYR A 37 -7.828 -2.366 8.072 1.00 0.00 C ATOM 543 CE1 TYR A 37 -10.484 -1.646 7.612 1.00 0.00 C ATOM 544 CE2 TYR A 37 -8.853 -2.650 9.042 1.00 0.00 C ATOM 545 CZ TYR A 37 -10.130 -2.276 8.764 1.00 0.00 C ATOM 546 OH TYR A 37 -11.099 -2.545 9.680 1.00 0.00 O ATOM 0 H TYR A 37 -8.086 -0.043 4.203 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.440 -2.222 3.915 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.115 -1.832 6.217 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -6.936 -0.345 5.787 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -9.711 -0.862 5.719 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.805 -2.653 8.268 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -11.511 -1.365 7.429 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -8.613 -3.149 9.969 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.702 -2.999 10.453 1.00 0.00 H new ATOM 555 N SER A 38 -9.467 -3.138 4.525 1.00 0.00 N ATOM 556 CA SER A 38 -10.354 -4.283 4.643 1.00 0.00 C ATOM 557 C SER A 38 -9.946 -5.366 3.642 1.00 0.00 C ATOM 558 O SER A 38 -9.996 -6.555 3.954 1.00 0.00 O ATOM 559 CB SER A 38 -11.813 -3.875 4.417 1.00 0.00 C ATOM 560 OG SER A 38 -12.436 -3.439 5.622 1.00 0.00 O ATOM 0 H SER A 38 -9.939 -2.246 4.377 1.00 0.00 H new ATOM 0 HA SER A 38 -10.268 -4.680 5.654 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.856 -3.076 3.677 1.00 0.00 H new ATOM 0 HB3 SER A 38 -12.367 -4.720 4.007 1.00 0.00 H new ATOM 0 HG SER A 38 -11.796 -2.920 6.152 1.00 0.00 H new ATOM 565 N ASN A 39 -9.552 -4.916 2.460 1.00 0.00 N ATOM 566 CA ASN A 39 -9.135 -5.832 1.412 1.00 0.00 C ATOM 567 C ASN A 39 -7.943 -6.655 1.904 1.00 0.00 C ATOM 568 O ASN A 39 -7.754 -7.795 1.483 1.00 0.00 O ATOM 569 CB ASN A 39 -8.699 -5.072 0.157 1.00 0.00 C ATOM 570 CG ASN A 39 -8.904 -5.923 -1.098 1.00 0.00 C ATOM 571 OD1 ASN A 39 -7.971 -6.456 -1.677 1.00 0.00 O ATOM 572 ND2 ASN A 39 -10.173 -6.021 -1.485 1.00 0.00 N ATOM 0 H ASN A 39 -9.513 -3.929 2.205 1.00 0.00 H new ATOM 0 HA ASN A 39 -9.982 -6.474 1.169 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -9.270 -4.147 0.071 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.649 -4.792 0.243 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -10.413 -6.568 -2.312 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -10.906 -5.550 -0.955 1.00 0.00 H new ATOM 578 N SER A 40 -7.168 -6.043 2.788 1.00 0.00 N ATOM 579 CA SER A 40 -5.999 -6.705 3.342 1.00 0.00 C ATOM 580 C SER A 40 -6.412 -8.006 4.034 1.00 0.00 C ATOM 581 O SER A 40 -5.563 -8.828 4.376 1.00 0.00 O ATOM 582 CB SER A 40 -5.263 -5.792 4.325 1.00 0.00 C ATOM 583 OG SER A 40 -5.606 -6.078 5.678 1.00 0.00 O ATOM 0 H SER A 40 -7.327 -5.097 3.134 1.00 0.00 H new ATOM 0 HA SER A 40 -5.318 -6.937 2.523 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.187 -5.908 4.191 1.00 0.00 H new ATOM 0 HB3 SER A 40 -5.502 -4.752 4.102 1.00 0.00 H new ATOM 0 HG SER A 40 -6.426 -5.597 5.916 1.00 0.00 H new ATOM 588 N ALA A 41 -7.715 -8.151 4.220 1.00 0.00 N ATOM 589 CA ALA A 41 -8.252 -9.338 4.865 1.00 0.00 C ATOM 590 C ALA A 41 -7.799 -10.580 4.094 1.00 0.00 C ATOM 591 O ALA A 41 -7.471 -11.602 4.695 1.00 0.00 O ATOM 592 CB ALA A 41 -9.775 -9.228 4.951 1.00 0.00 C ATOM 0 H ALA A 41 -8.416 -7.466 3.936 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.874 -9.426 5.884 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.177 -10.118 5.435 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.044 -8.346 5.533 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.191 -9.141 3.947 1.00 0.00 H new ATOM 598 N LEU A 42 -7.796 -10.451 2.776 1.00 0.00 N ATOM 599 CA LEU A 42 -7.391 -11.551 1.917 1.00 0.00 C ATOM 600 C LEU A 42 -6.097 -12.163 2.458 1.00 0.00 C ATOM 601 O LEU A 42 -6.134 -13.123 3.226 1.00 0.00 O ATOM 602 CB LEU A 42 -7.289 -11.086 0.463 1.00 0.00 C ATOM 603 CG LEU A 42 -8.607 -10.689 -0.208 1.00 0.00 C ATOM 604 CD1 LEU A 42 -9.805 -11.119 0.642 1.00 0.00 C ATOM 605 CD2 LEU A 42 -8.633 -9.192 -0.521 1.00 0.00 C ATOM 0 H LEU A 42 -8.068 -9.601 2.281 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.145 -12.338 1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.612 -10.233 0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.832 -11.884 -0.122 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.680 -11.217 -1.159 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.729 -10.825 0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.790 -12.201 0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.750 -10.637 1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.580 -8.936 -0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.527 -8.625 0.404 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.811 -8.947 -1.193 1.00 0.00 H new ATOM 616 N GLY A 43 -4.983 -11.583 2.036 1.00 0.00 N ATOM 617 CA GLY A 43 -3.681 -12.060 2.468 1.00 0.00 C ATOM 618 C GLY A 43 -2.844 -10.918 3.049 1.00 0.00 C ATOM 619 O GLY A 43 -1.684 -11.114 3.407 1.00 0.00 O ATOM 0 H GLY A 43 -4.956 -10.787 1.399 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.806 -12.842 3.217 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.156 -12.508 1.625 1.00 0.00 H new ATOM 623 N HIS A 44 -3.467 -9.751 3.127 1.00 0.00 N ATOM 624 CA HIS A 44 -2.794 -8.578 3.659 1.00 0.00 C ATOM 625 C HIS A 44 -2.040 -7.865 2.535 1.00 0.00 C ATOM 626 O HIS A 44 -0.975 -8.316 2.114 1.00 0.00 O ATOM 627 CB HIS A 44 -1.889 -8.956 4.833 1.00 0.00 C ATOM 628 CG HIS A 44 -1.655 -7.833 5.815 1.00 0.00 C ATOM 629 ND1 HIS A 44 -2.372 -7.702 6.990 1.00 0.00 N ATOM 630 CD2 HIS A 44 -0.775 -6.790 5.782 1.00 0.00 C ATOM 631 CE1 HIS A 44 -1.936 -6.626 7.629 1.00 0.00 C ATOM 632 NE2 HIS A 44 -0.947 -6.062 6.878 1.00 0.00 N ATOM 0 H HIS A 44 -4.430 -9.593 2.831 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.532 -7.880 4.055 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.331 -9.801 5.362 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.927 -9.291 4.444 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.060 -6.591 4.997 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.300 -6.260 8.578 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.425 -5.219 7.119 1.00 0.00 H new ATOM 640 N VAL A 45 -2.619 -6.764 2.081 1.00 0.00 N ATOM 641 CA VAL A 45 -2.015 -5.984 1.015 1.00 0.00 C ATOM 642 C VAL A 45 -2.418 -4.516 1.170 1.00 0.00 C ATOM 643 O VAL A 45 -1.564 -3.651 1.356 1.00 0.00 O ATOM 644 CB VAL A 45 -2.402 -6.570 -0.345 1.00 0.00 C ATOM 645 CG1 VAL A 45 -1.267 -7.421 -0.918 1.00 0.00 C ATOM 646 CG2 VAL A 45 -3.697 -7.378 -0.246 1.00 0.00 C ATOM 0 H VAL A 45 -3.502 -6.393 2.433 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.928 -6.030 1.077 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.577 -5.740 -1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.568 -7.825 -1.884 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.377 -6.804 -1.044 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.046 -8.241 -0.234 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.949 -7.783 -1.226 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.562 -8.196 0.461 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.504 -6.731 0.098 1.00 0.00 H new ATOM 656 N ASN A 46 -3.719 -4.282 1.087 1.00 0.00 N ATOM 657 CA ASN A 46 -4.245 -2.934 1.217 1.00 0.00 C ATOM 658 C ASN A 46 -3.762 -2.326 2.535 1.00 0.00 C ATOM 659 O ASN A 46 -3.542 -1.119 2.622 1.00 0.00 O ATOM 660 CB ASN A 46 -5.775 -2.939 1.232 1.00 0.00 C ATOM 661 CG ASN A 46 -6.338 -2.669 -0.165 1.00 0.00 C ATOM 662 OD1 ASN A 46 -5.619 -2.574 -1.145 1.00 0.00 O ATOM 663 ND2 ASN A 46 -7.662 -2.551 -0.201 1.00 0.00 N ATOM 0 H ASN A 46 -4.424 -5.002 0.931 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.894 -2.352 0.365 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.136 -3.902 1.593 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.138 -2.182 1.927 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -8.134 -2.370 -1.087 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.206 -2.642 0.657 1.00 0.00 H new ATOM 669 N CYS A 47 -3.611 -3.190 3.527 1.00 0.00 N ATOM 670 CA CYS A 47 -3.157 -2.753 4.837 1.00 0.00 C ATOM 671 C CYS A 47 -1.815 -2.037 4.667 1.00 0.00 C ATOM 672 O CYS A 47 -1.503 -1.112 5.414 1.00 0.00 O ATOM 673 CB CYS A 47 -3.059 -3.922 5.821 1.00 0.00 C ATOM 674 SG CYS A 47 -2.668 -3.298 7.496 1.00 0.00 S ATOM 0 H CYS A 47 -3.795 -4.190 3.451 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.884 -2.063 5.265 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.000 -4.473 5.839 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.288 -4.619 5.494 1.00 0.00 H new ATOM 0 HG CYS A 47 -2.037 -2.165 7.401 1.00 0.00 H new ATOM 679 N THR A 48 -1.059 -2.493 3.679 1.00 0.00 N ATOM 680 CA THR A 48 0.242 -1.908 3.402 1.00 0.00 C ATOM 681 C THR A 48 0.080 -0.559 2.698 1.00 0.00 C ATOM 682 O THR A 48 0.891 0.346 2.890 1.00 0.00 O ATOM 683 CB THR A 48 1.054 -2.922 2.593 1.00 0.00 C ATOM 684 OG1 THR A 48 2.084 -3.334 3.487 1.00 0.00 O ATOM 685 CG2 THR A 48 1.807 -2.274 1.429 1.00 0.00 C ATOM 0 H THR A 48 -1.322 -3.260 3.061 1.00 0.00 H new ATOM 0 HA THR A 48 0.785 -1.696 4.323 1.00 0.00 H new ATOM 0 HB THR A 48 0.389 -3.696 2.209 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.657 -3.994 3.044 1.00 0.00 H new ATOM 0 HG21 THR A 48 2.367 -3.037 0.888 1.00 0.00 H new ATOM 0 HG22 THR A 48 1.095 -1.800 0.754 1.00 0.00 H new ATOM 0 HG23 THR A 48 2.497 -1.523 1.815 1.00 0.00 H new ATOM 693 N ILE A 49 -0.972 -0.467 1.897 1.00 0.00 N ATOM 694 CA ILE A 49 -1.250 0.756 1.165 1.00 0.00 C ATOM 695 C ILE A 49 -1.654 1.855 2.149 1.00 0.00 C ATOM 696 O ILE A 49 -1.244 3.005 2.003 1.00 0.00 O ATOM 697 CB ILE A 49 -2.288 0.499 0.069 1.00 0.00 C ATOM 698 CG1 ILE A 49 -1.666 -0.252 -1.110 1.00 0.00 C ATOM 699 CG2 ILE A 49 -2.954 1.805 -0.369 1.00 0.00 C ATOM 700 CD1 ILE A 49 -0.601 -1.240 -0.631 1.00 0.00 C ATOM 0 H ILE A 49 -1.642 -1.220 1.739 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.354 1.104 0.650 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.070 -0.140 0.480 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -2.443 -0.786 -1.656 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.220 0.460 -1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -3.687 1.596 -1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.453 2.263 0.485 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.197 2.487 -0.756 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.175 -1.760 -1.489 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.187 -0.700 -0.107 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.055 -1.965 0.044 1.00 0.00 H new ATOM 711 N LYS A 50 -2.454 1.462 3.130 1.00 0.00 N ATOM 712 CA LYS A 50 -2.917 2.399 4.138 1.00 0.00 C ATOM 713 C LYS A 50 -1.717 3.140 4.730 1.00 0.00 C ATOM 714 O LYS A 50 -1.832 4.297 5.132 1.00 0.00 O ATOM 715 CB LYS A 50 -3.773 1.682 5.184 1.00 0.00 C ATOM 716 CG LYS A 50 -2.896 0.932 6.189 1.00 0.00 C ATOM 717 CD LYS A 50 -2.937 1.606 7.562 1.00 0.00 C ATOM 718 CE LYS A 50 -4.275 1.355 8.258 1.00 0.00 C ATOM 719 NZ LYS A 50 -4.162 1.616 9.710 1.00 0.00 N ATOM 0 H LYS A 50 -2.793 0.507 3.247 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.566 3.150 3.689 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.395 2.407 5.709 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -4.447 0.982 4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -3.237 -0.100 6.276 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.869 0.899 5.827 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.124 1.226 8.181 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.778 2.678 7.449 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.042 1.997 7.826 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.591 0.325 8.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.035 1.313 10.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.355 1.086 10.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.016 2.633 9.870 1.00 0.00 H new ATOM 729 N GLU A 51 -0.590 2.443 4.765 1.00 0.00 N ATOM 730 CA GLU A 51 0.631 3.021 5.302 1.00 0.00 C ATOM 731 C GLU A 51 0.937 4.350 4.609 1.00 0.00 C ATOM 732 O GLU A 51 1.468 5.270 5.230 1.00 0.00 O ATOM 733 CB GLU A 51 1.803 2.047 5.165 1.00 0.00 C ATOM 734 CG GLU A 51 1.533 0.752 5.933 1.00 0.00 C ATOM 735 CD GLU A 51 2.834 0.153 6.471 1.00 0.00 C ATOM 736 OE1 GLU A 51 3.491 0.851 7.272 1.00 0.00 O ATOM 737 OE2 GLU A 51 3.141 -0.991 6.069 1.00 0.00 O ATOM 0 H GLU A 51 -0.497 1.484 4.430 1.00 0.00 H new ATOM 0 HA GLU A 51 0.484 3.214 6.365 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.971 1.821 4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.714 2.513 5.541 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.851 0.951 6.759 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.040 0.033 5.279 1.00 0.00 H new ATOM 742 N LEU A 52 0.592 4.409 3.331 1.00 0.00 N ATOM 743 CA LEU A 52 0.825 5.610 2.547 1.00 0.00 C ATOM 744 C LEU A 52 0.055 6.776 3.169 1.00 0.00 C ATOM 745 O LEU A 52 0.631 7.826 3.451 1.00 0.00 O ATOM 746 CB LEU A 52 0.485 5.364 1.076 1.00 0.00 C ATOM 747 CG LEU A 52 1.584 4.716 0.232 1.00 0.00 C ATOM 748 CD1 LEU A 52 1.544 3.192 0.356 1.00 0.00 C ATOM 749 CD2 LEU A 52 1.502 5.175 -1.224 1.00 0.00 C ATOM 0 H LEU A 52 0.153 3.644 2.819 1.00 0.00 H new ATOM 0 HA LEU A 52 1.881 5.878 2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.401 4.731 1.030 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.220 6.318 0.621 1.00 0.00 H new ATOM 0 HG LEU A 52 2.549 5.045 0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.336 2.756 -0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.691 2.908 1.398 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.577 2.824 0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.295 4.699 -1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.534 4.896 -1.639 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.619 6.258 -1.271 1.00 0.00 H new ATOM 760 N ARG A 53 -1.237 6.554 3.366 1.00 0.00 N ATOM 761 CA ARG A 53 -2.092 7.573 3.950 1.00 0.00 C ATOM 762 C ARG A 53 -1.809 7.709 5.448 1.00 0.00 C ATOM 763 O ARG A 53 -1.889 8.805 6.001 1.00 0.00 O ATOM 764 CB ARG A 53 -3.569 7.236 3.746 1.00 0.00 C ATOM 765 CG ARG A 53 -3.922 7.194 2.257 1.00 0.00 C ATOM 766 CD ARG A 53 -3.233 8.331 1.499 1.00 0.00 C ATOM 767 NE ARG A 53 -3.516 9.625 2.160 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.352 10.819 1.576 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.908 10.891 0.314 1.00 0.00 N ATOM 770 NH2 ARG A 53 -3.632 11.940 2.252 1.00 0.00 N ATOM 0 H ARG A 53 -1.712 5.683 3.131 1.00 0.00 H new ATOM 0 HA ARG A 53 -1.874 8.516 3.448 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.792 6.272 4.204 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.188 7.979 4.249 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.621 6.235 1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -5.002 7.271 2.133 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.157 8.158 1.466 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -3.584 8.356 0.467 1.00 0.00 H new ATOM 0 HE ARG A 53 -3.857 9.606 3.121 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.695 10.037 -0.201 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.783 11.800 -0.132 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -3.971 11.885 3.213 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.507 12.849 1.806 1.00 0.00 H new ATOM 781 N ARG A 54 -1.484 6.580 6.060 1.00 0.00 N ATOM 782 CA ARG A 54 -1.189 6.560 7.483 1.00 0.00 C ATOM 783 C ARG A 54 0.203 5.975 7.728 1.00 0.00 C ATOM 784 O ARG A 54 0.798 6.198 8.782 1.00 0.00 O ATOM 785 CB ARG A 54 -2.225 5.732 8.248 1.00 0.00 C ATOM 786 CG ARG A 54 -2.242 6.111 9.731 1.00 0.00 C ATOM 787 CD ARG A 54 -3.135 5.160 10.529 1.00 0.00 C ATOM 788 NE ARG A 54 -3.353 5.694 11.892 1.00 0.00 N ATOM 789 CZ ARG A 54 -3.717 4.947 12.943 1.00 0.00 C ATOM 790 NH1 ARG A 54 -3.905 3.628 12.795 1.00 0.00 N ATOM 791 NH2 ARG A 54 -3.892 5.517 14.143 1.00 0.00 N ATOM 0 H ARG A 54 -1.418 5.673 5.597 1.00 0.00 H new ATOM 0 HA ARG A 54 -1.223 7.588 7.844 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.213 5.891 7.817 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.998 4.671 8.142 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -1.228 6.083 10.129 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -2.601 7.134 9.845 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -4.091 5.034 10.022 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.672 4.175 10.585 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.218 6.694 12.041 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -3.771 3.193 11.882 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.182 3.059 13.595 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.748 6.520 14.257 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -4.169 4.948 14.943 1.00 0.00 H new TER 802 ARG A 54