USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 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 31 HIS : no HD1:sc= -0.108 X(o=-0.14,f=0.27) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= -0.0354 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -75:sc= 1.34 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -116:sc= -1.12 (180deg=-4.12!) USER MOD Single : A 32 ASN : amide:sc= -0.91! C(o=-0.91!,f=-4.2!) USER MOD Single : A 39 MET CE :methyl -171:sc= 0 (180deg=-0.195) USER MOD Single : A 43 ASN : amide:sc= -1.69 K(o=-1.7,f=-4.7!) USER MOD Single : A 46 THR OG1 : rot -44:sc= 0.1 USER MOD Single : A 49 GLN : amide:sc= -0.066 X(o=-0.066,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -7.625 -5.623 -7.976 1.00 0.00 N ATOM 33 CA ARG A 3 -7.315 -6.369 -6.772 1.00 0.00 C ATOM 34 C ARG A 3 -7.077 -5.365 -5.658 1.00 0.00 C ATOM 35 O ARG A 3 -6.651 -4.237 -5.929 1.00 0.00 O ATOM 36 CB ARG A 3 -6.140 -7.318 -7.084 1.00 0.00 C ATOM 37 CG ARG A 3 -6.085 -8.508 -6.126 1.00 0.00 C ATOM 38 CD ARG A 3 -5.211 -8.270 -4.888 1.00 0.00 C ATOM 39 NE ARG A 3 -5.846 -8.850 -3.703 1.00 0.00 N ATOM 40 CZ ARG A 3 -5.874 -10.129 -3.340 1.00 0.00 C ATOM 41 NH1 ARG A 3 -5.129 -11.021 -3.982 1.00 0.00 N ATOM 42 NH2 ARG A 3 -6.681 -10.469 -2.343 1.00 0.00 N ATOM 0 HA ARG A 3 -8.125 -7.013 -6.428 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.232 -7.682 -8.107 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.203 -6.764 -7.026 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.098 -8.749 -5.803 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.707 -9.378 -6.664 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.227 -8.715 -5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.058 -7.201 -4.741 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.323 -8.196 -3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.533 -10.726 -4.756 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.152 -12.001 -3.702 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.252 -9.759 -1.884 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.731 -11.440 -2.036 1.00 0.00 H new ATOM 56 N ARG A 4 -7.403 -5.723 -4.419 1.00 0.00 N ATOM 57 CA ARG A 4 -7.313 -4.866 -3.236 1.00 0.00 C ATOM 58 C ARG A 4 -6.637 -5.659 -2.118 1.00 0.00 C ATOM 59 O ARG A 4 -6.804 -6.872 -2.087 1.00 0.00 O ATOM 60 CB ARG A 4 -8.718 -4.449 -2.787 1.00 0.00 C ATOM 61 CG ARG A 4 -9.618 -3.772 -3.836 1.00 0.00 C ATOM 62 CD ARG A 4 -9.100 -2.386 -4.245 1.00 0.00 C ATOM 63 NE ARG A 4 -8.588 -2.348 -5.622 1.00 0.00 N ATOM 64 CZ ARG A 4 -9.012 -1.591 -6.636 1.00 0.00 C ATOM 65 NH1 ARG A 4 -10.148 -0.906 -6.552 1.00 0.00 N ATOM 66 NH2 ARG A 4 -8.300 -1.522 -7.756 1.00 0.00 N ATOM 0 H ARG A 4 -7.752 -6.656 -4.201 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.737 -3.971 -3.469 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.234 -5.337 -2.422 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.615 -3.770 -1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.683 -4.408 -4.719 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.628 -3.676 -3.437 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.905 -1.658 -4.142 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.308 -2.084 -3.560 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.813 -2.978 -5.828 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.711 -0.954 -5.703 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.457 -0.332 -7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.430 -2.048 -7.840 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.624 -0.944 -8.531 1.00 0.00 H new ATOM 80 N VAL A 5 -5.912 -5.027 -1.195 1.00 0.00 N ATOM 81 CA VAL A 5 -5.335 -5.701 -0.023 1.00 0.00 C ATOM 82 C VAL A 5 -5.531 -4.804 1.212 1.00 0.00 C ATOM 83 O VAL A 5 -5.854 -3.617 1.073 1.00 0.00 O ATOM 84 CB VAL A 5 -3.853 -6.116 -0.240 1.00 0.00 C ATOM 85 CG1 VAL A 5 -3.673 -7.384 -1.104 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.995 -4.982 -0.816 1.00 0.00 C ATOM 0 H VAL A 5 -5.705 -4.029 -1.236 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.862 -6.641 0.140 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.502 -6.350 0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.611 -7.606 -1.208 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.174 -8.225 -0.625 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.107 -7.217 -2.090 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.970 -5.331 -0.946 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.399 -4.674 -1.781 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.006 -4.134 -0.131 1.00 0.00 H new ATOM 96 N ARG A 6 -5.375 -5.344 2.425 1.00 0.00 N ATOM 97 CA ARG A 6 -5.469 -4.616 3.703 1.00 0.00 C ATOM 98 C ARG A 6 -4.071 -4.607 4.294 1.00 0.00 C ATOM 99 O ARG A 6 -3.391 -5.619 4.199 1.00 0.00 O ATOM 100 CB ARG A 6 -6.383 -5.404 4.661 1.00 0.00 C ATOM 101 CG ARG A 6 -6.620 -4.810 6.065 1.00 0.00 C ATOM 102 CD ARG A 6 -7.285 -3.429 6.090 1.00 0.00 C ATOM 103 NE ARG A 6 -8.584 -3.427 5.408 1.00 0.00 N ATOM 104 CZ ARG A 6 -9.451 -2.415 5.332 1.00 0.00 C ATOM 105 NH1 ARG A 6 -9.191 -1.262 5.922 1.00 0.00 N ATOM 106 NH2 ARG A 6 -10.561 -2.559 4.616 1.00 0.00 N ATOM 0 H ARG A 6 -5.172 -6.335 2.553 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.863 -3.610 3.558 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.353 -5.525 4.178 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.962 -6.402 4.784 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.239 -5.503 6.635 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.661 -4.742 6.579 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.419 -3.111 7.124 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.626 -2.702 5.615 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.854 -4.293 4.941 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.322 -1.139 6.441 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.860 -0.494 5.858 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.744 -3.437 4.131 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.230 -1.791 4.552 1.00 0.00 H new ATOM 120 N ALA A 7 -3.632 -3.525 4.921 1.00 0.00 N ATOM 121 CA ALA A 7 -2.352 -3.468 5.580 1.00 0.00 C ATOM 122 C ALA A 7 -2.478 -3.842 7.052 1.00 0.00 C ATOM 123 O ALA A 7 -3.407 -3.383 7.723 1.00 0.00 O ATOM 124 CB ALA A 7 -1.863 -2.049 5.412 1.00 0.00 C ATOM 0 H ALA A 7 -4.166 -2.658 4.982 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.648 -4.180 5.148 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.891 -1.940 5.893 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.771 -1.819 4.350 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.574 -1.362 5.871 1.00 0.00 H new ATOM 130 N ILE A 8 -1.516 -4.608 7.569 1.00 0.00 N ATOM 131 CA ILE A 8 -1.562 -5.191 8.909 1.00 0.00 C ATOM 132 C ILE A 8 -0.385 -4.739 9.788 1.00 0.00 C ATOM 133 O ILE A 8 -0.184 -5.310 10.856 1.00 0.00 O ATOM 134 CB ILE A 8 -1.744 -6.731 8.875 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.519 -7.531 8.375 1.00 0.00 C ATOM 136 CG2 ILE A 8 -3.042 -7.113 8.146 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.409 -7.720 6.862 1.00 0.00 C ATOM 0 H ILE A 8 -0.666 -4.845 7.057 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.456 -4.796 9.391 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.831 -7.036 9.918 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.384 -7.030 8.724 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.538 -8.515 8.843 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.147 -8.198 8.135 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.893 -6.671 8.663 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.007 -6.742 7.122 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.488 -8.295 6.631 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.286 -8.254 6.497 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.350 -6.746 6.377 1.00 0.00 H new ATOM 149 N LEU A 9 0.378 -3.718 9.390 1.00 0.00 N ATOM 150 CA LEU A 9 1.508 -3.150 10.155 1.00 0.00 C ATOM 151 C LEU A 9 1.657 -1.670 9.779 1.00 0.00 C ATOM 152 O LEU A 9 1.205 -1.303 8.701 1.00 0.00 O ATOM 153 CB LEU A 9 2.798 -3.931 9.804 1.00 0.00 C ATOM 154 CG LEU A 9 3.131 -5.091 10.774 1.00 0.00 C ATOM 155 CD1 LEU A 9 3.698 -6.295 10.018 1.00 0.00 C ATOM 156 CD2 LEU A 9 4.113 -4.653 11.861 1.00 0.00 C ATOM 0 H LEU A 9 0.228 -3.244 8.500 1.00 0.00 H new ATOM 0 HA LEU A 9 1.328 -3.232 11.227 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.701 -4.334 8.796 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.636 -3.235 9.789 1.00 0.00 H new ATOM 0 HG LEU A 9 2.197 -5.383 11.254 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.923 -7.095 10.724 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.965 -6.647 9.292 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.611 -6.002 9.499 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.322 -5.494 12.522 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.040 -4.315 11.399 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.677 -3.837 12.438 1.00 0.00 H new ATOM 168 N PRO A 10 2.291 -0.807 10.592 1.00 0.00 N ATOM 169 CA PRO A 10 2.631 0.579 10.235 1.00 0.00 C ATOM 170 C PRO A 10 4.014 0.668 9.547 1.00 0.00 C ATOM 171 O PRO A 10 4.795 -0.287 9.633 1.00 0.00 O ATOM 172 CB PRO A 10 2.626 1.292 11.588 1.00 0.00 C ATOM 173 CG PRO A 10 3.173 0.230 12.546 1.00 0.00 C ATOM 174 CD PRO A 10 2.705 -1.095 11.954 1.00 0.00 C ATOM 0 HA PRO A 10 1.938 1.019 9.518 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.253 2.184 11.575 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.623 1.611 11.871 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.260 0.275 12.609 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.789 0.371 13.556 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.507 -1.833 11.969 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.879 -1.510 12.532 1.00 0.00 H new ATOM 182 N TYR A 11 4.337 1.775 8.861 1.00 0.00 N ATOM 183 CA TYR A 11 5.613 1.985 8.154 1.00 0.00 C ATOM 184 C TYR A 11 5.863 3.484 7.946 1.00 0.00 C ATOM 185 O TYR A 11 4.946 4.226 7.579 1.00 0.00 O ATOM 186 CB TYR A 11 5.564 1.288 6.790 1.00 0.00 C ATOM 187 CG TYR A 11 6.809 1.341 5.899 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.095 2.461 5.088 1.00 0.00 C ATOM 189 CD2 TYR A 11 7.610 0.193 5.756 1.00 0.00 C ATOM 190 CE1 TYR A 11 8.106 2.414 4.107 1.00 0.00 C ATOM 191 CE2 TYR A 11 8.623 0.137 4.785 1.00 0.00 C ATOM 192 CZ TYR A 11 8.886 1.247 3.961 1.00 0.00 C ATOM 193 OH TYR A 11 9.894 1.144 3.057 1.00 0.00 O ATOM 0 H TYR A 11 3.703 2.570 8.780 1.00 0.00 H new ATOM 0 HA TYR A 11 6.421 1.567 8.754 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.323 0.239 6.962 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.735 1.717 6.228 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.528 3.371 5.222 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.443 -0.657 6.402 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.283 3.268 3.470 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.205 -0.765 4.670 1.00 0.00 H new ATOM 0 HH TYR A 11 10.303 0.256 3.123 1.00 0.00 H new ATOM 203 N THR A 12 7.118 3.914 8.088 1.00 0.00 N ATOM 204 CA THR A 12 7.571 5.272 7.813 1.00 0.00 C ATOM 205 C THR A 12 8.325 5.312 6.479 1.00 0.00 C ATOM 206 O THR A 12 9.360 4.661 6.312 1.00 0.00 O ATOM 207 CB THR A 12 8.452 5.778 8.963 1.00 0.00 C ATOM 208 OG1 THR A 12 7.785 5.669 10.205 1.00 0.00 O ATOM 209 CG2 THR A 12 8.819 7.243 8.726 1.00 0.00 C ATOM 0 H THR A 12 7.869 3.303 8.409 1.00 0.00 H new ATOM 0 HA THR A 12 6.706 5.931 7.735 1.00 0.00 H new ATOM 0 HB THR A 12 9.351 5.163 8.992 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.370 5.997 10.920 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.445 7.598 9.545 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.364 7.334 7.787 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.910 7.843 8.677 1.00 0.00 H new ATOM 217 N LYS A 13 7.797 6.080 5.525 1.00 0.00 N ATOM 218 CA LYS A 13 8.429 6.320 4.231 1.00 0.00 C ATOM 219 C LYS A 13 9.552 7.360 4.326 1.00 0.00 C ATOM 220 O LYS A 13 9.542 8.182 5.247 1.00 0.00 O ATOM 221 CB LYS A 13 7.335 6.733 3.250 1.00 0.00 C ATOM 222 CG LYS A 13 6.834 8.179 3.377 1.00 0.00 C ATOM 223 CD LYS A 13 7.129 8.993 2.117 1.00 0.00 C ATOM 224 CE LYS A 13 7.442 10.444 2.460 1.00 0.00 C ATOM 225 NZ LYS A 13 6.575 11.349 1.685 1.00 0.00 N ATOM 0 H LYS A 13 6.903 6.560 5.634 1.00 0.00 H new ATOM 0 HA LYS A 13 8.913 5.410 3.876 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.708 6.585 2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.486 6.062 3.378 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.760 8.177 3.566 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.308 8.654 4.236 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.972 8.552 1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.272 8.952 1.445 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.295 10.613 3.527 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.489 10.659 2.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.798 12.335 1.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.735 11.198 0.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.579 11.154 1.911 1.00 0.00 H new ATOM 239 N VAL A 14 10.458 7.393 3.357 1.00 0.00 N ATOM 240 CA VAL A 14 11.541 8.359 3.239 1.00 0.00 C ATOM 241 C VAL A 14 11.028 9.559 2.434 1.00 0.00 C ATOM 242 O VAL A 14 10.438 9.368 1.373 1.00 0.00 O ATOM 243 CB VAL A 14 12.732 7.671 2.535 1.00 0.00 C ATOM 244 CG1 VAL A 14 13.915 8.625 2.342 1.00 0.00 C ATOM 245 CG2 VAL A 14 13.240 6.478 3.351 1.00 0.00 C ATOM 0 H VAL A 14 10.457 6.714 2.596 1.00 0.00 H new ATOM 0 HA VAL A 14 11.875 8.713 4.215 1.00 0.00 H new ATOM 0 HB VAL A 14 12.357 7.345 1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.729 8.099 1.844 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.603 9.473 1.732 1.00 0.00 H new ATOM 0 HG13 VAL A 14 14.256 8.983 3.313 1.00 0.00 H new ATOM 0 HG21 VAL A 14 14.078 6.013 2.832 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.566 6.821 4.333 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.437 5.750 3.470 1.00 0.00 H new ATOM 255 N PRO A 15 11.213 10.805 2.898 1.00 0.00 N ATOM 256 CA PRO A 15 10.871 11.977 2.103 1.00 0.00 C ATOM 257 C PRO A 15 11.725 12.108 0.839 1.00 0.00 C ATOM 258 O PRO A 15 12.852 11.614 0.796 1.00 0.00 O ATOM 259 CB PRO A 15 11.053 13.179 3.022 1.00 0.00 C ATOM 260 CG PRO A 15 11.757 12.674 4.281 1.00 0.00 C ATOM 261 CD PRO A 15 11.676 11.155 4.227 1.00 0.00 C ATOM 0 HA PRO A 15 9.846 11.899 1.740 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.645 13.953 2.533 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.090 13.624 3.271 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.794 13.009 4.309 1.00 0.00 H new ATOM 0 HG3 PRO A 15 11.274 13.059 5.179 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.650 10.709 4.426 1.00 0.00 H new ATOM 0 HD3 PRO A 15 10.991 10.778 4.986 1.00 0.00 H new ATOM 269 N ASP A 16 11.215 12.867 -0.134 1.00 0.00 N ATOM 270 CA ASP A 16 11.805 13.113 -1.452 1.00 0.00 C ATOM 271 C ASP A 16 11.778 11.864 -2.345 1.00 0.00 C ATOM 272 O ASP A 16 12.614 11.702 -3.235 1.00 0.00 O ATOM 273 CB ASP A 16 13.165 13.840 -1.371 1.00 0.00 C ATOM 274 CG ASP A 16 13.393 14.675 -2.635 1.00 0.00 C ATOM 275 OD1 ASP A 16 12.647 15.669 -2.811 1.00 0.00 O ATOM 276 OD2 ASP A 16 14.254 14.307 -3.467 1.00 0.00 O ATOM 0 H ASP A 16 10.327 13.355 -0.016 1.00 0.00 H new ATOM 0 HA ASP A 16 11.163 13.825 -1.969 1.00 0.00 H new ATOM 0 HB2 ASP A 16 13.190 14.483 -0.492 1.00 0.00 H new ATOM 0 HB3 ASP A 16 13.969 13.112 -1.257 1.00 0.00 H new ATOM 281 N THR A 17 10.808 10.974 -2.124 1.00 0.00 N ATOM 282 CA THR A 17 10.625 9.743 -2.890 1.00 0.00 C ATOM 283 C THR A 17 9.159 9.586 -3.337 1.00 0.00 C ATOM 284 O THR A 17 8.286 10.401 -3.018 1.00 0.00 O ATOM 285 CB THR A 17 11.084 8.526 -2.057 1.00 0.00 C ATOM 286 OG1 THR A 17 10.144 8.325 -1.025 1.00 0.00 O ATOM 287 CG2 THR A 17 12.494 8.638 -1.467 1.00 0.00 C ATOM 0 H THR A 17 10.112 11.094 -1.389 1.00 0.00 H new ATOM 0 HA THR A 17 11.240 9.798 -3.788 1.00 0.00 H new ATOM 0 HB THR A 17 11.136 7.677 -2.739 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.273 9.003 -0.329 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.724 7.736 -0.900 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.218 8.754 -2.274 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.544 9.504 -0.807 1.00 0.00 H new ATOM 295 N ASP A 18 8.885 8.481 -4.021 1.00 0.00 N ATOM 296 CA ASP A 18 7.601 8.041 -4.549 1.00 0.00 C ATOM 297 C ASP A 18 6.899 7.150 -3.512 1.00 0.00 C ATOM 298 O ASP A 18 5.906 6.498 -3.823 1.00 0.00 O ATOM 299 CB ASP A 18 7.791 7.256 -5.864 1.00 0.00 C ATOM 300 CG ASP A 18 8.457 7.980 -7.033 1.00 0.00 C ATOM 301 OD1 ASP A 18 9.332 8.851 -6.818 1.00 0.00 O ATOM 302 OD2 ASP A 18 8.365 7.433 -8.158 1.00 0.00 O ATOM 0 H ASP A 18 9.623 7.811 -4.239 1.00 0.00 H new ATOM 0 HA ASP A 18 6.989 8.919 -4.756 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.380 6.366 -5.641 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.810 6.915 -6.196 1.00 0.00 H new ATOM 307 N GLU A 19 7.421 7.051 -2.287 1.00 0.00 N ATOM 308 CA GLU A 19 6.857 6.201 -1.243 1.00 0.00 C ATOM 309 C GLU A 19 5.724 6.965 -0.524 1.00 0.00 C ATOM 310 O GLU A 19 5.542 8.161 -0.756 1.00 0.00 O ATOM 311 CB GLU A 19 7.971 5.897 -0.237 1.00 0.00 C ATOM 312 CG GLU A 19 9.170 5.118 -0.783 1.00 0.00 C ATOM 313 CD GLU A 19 10.404 5.204 0.129 1.00 0.00 C ATOM 314 OE1 GLU A 19 10.280 5.488 1.344 1.00 0.00 O ATOM 315 OE2 GLU A 19 11.521 4.949 -0.390 1.00 0.00 O ATOM 0 H GLU A 19 8.253 7.563 -1.993 1.00 0.00 H new ATOM 0 HA GLU A 19 6.459 5.280 -1.670 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.331 6.841 0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.542 5.333 0.591 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.890 4.072 -0.910 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.427 5.501 -1.771 1.00 0.00 H new ATOM 322 N ILE A 20 5.010 6.332 0.413 1.00 0.00 N ATOM 323 CA ILE A 20 3.898 6.884 1.213 1.00 0.00 C ATOM 324 C ILE A 20 3.919 6.190 2.581 1.00 0.00 C ATOM 325 O ILE A 20 4.289 5.020 2.625 1.00 0.00 O ATOM 326 CB ILE A 20 2.550 6.618 0.489 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.445 5.174 -0.078 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.354 7.683 -0.601 1.00 0.00 C ATOM 329 CD1 ILE A 20 1.083 4.800 -0.664 1.00 0.00 C ATOM 0 H ILE A 20 5.201 5.359 0.652 1.00 0.00 H new ATOM 0 HA ILE A 20 4.007 7.961 1.338 1.00 0.00 H new ATOM 0 HB ILE A 20 1.743 6.695 1.218 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.202 5.049 -0.852 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.685 4.470 0.719 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.410 7.506 -1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.338 8.673 -0.144 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.174 7.627 -1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.114 3.774 -1.032 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.319 4.885 0.108 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.844 5.473 -1.487 1.00 0.00 H new ATOM 341 N SER A 21 3.590 6.837 3.709 1.00 0.00 N ATOM 342 CA SER A 21 3.481 6.178 4.994 1.00 0.00 C ATOM 343 C SER A 21 2.025 5.934 5.366 1.00 0.00 C ATOM 344 O SER A 21 1.113 6.478 4.743 1.00 0.00 O ATOM 345 CB SER A 21 4.179 7.013 6.053 1.00 0.00 C ATOM 346 OG SER A 21 3.695 8.334 6.218 1.00 0.00 O ATOM 0 H SER A 21 3.393 7.837 3.742 1.00 0.00 H new ATOM 0 HA SER A 21 3.967 5.204 4.931 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.097 6.495 7.009 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.240 7.063 5.807 1.00 0.00 H new ATOM 0 HG SER A 21 4.208 8.785 6.921 1.00 0.00 H new ATOM 352 N PHE A 22 1.807 5.140 6.413 1.00 0.00 N ATOM 353 CA PHE A 22 0.460 4.724 6.823 1.00 0.00 C ATOM 354 C PHE A 22 0.460 4.017 8.185 1.00 0.00 C ATOM 355 O PHE A 22 1.458 4.021 8.903 1.00 0.00 O ATOM 356 CB PHE A 22 -0.176 3.832 5.744 1.00 0.00 C ATOM 357 CG PHE A 22 0.378 2.434 5.717 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.685 2.207 5.279 1.00 0.00 C ATOM 359 CD2 PHE A 22 -0.376 1.374 6.221 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.234 0.916 5.321 1.00 0.00 C ATOM 361 CE2 PHE A 22 0.209 0.117 6.369 1.00 0.00 C ATOM 362 CZ PHE A 22 1.488 -0.139 5.859 1.00 0.00 C ATOM 0 H PHE A 22 2.553 4.767 7.001 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.141 5.627 6.934 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.252 3.785 5.911 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.025 4.293 4.768 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.277 3.030 4.906 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.409 1.526 6.496 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.228 0.737 4.940 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.329 -0.667 6.882 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.894 -1.139 5.881 1.00 0.00 H new ATOM 372 N LEU A 23 -0.685 3.438 8.569 1.00 0.00 N ATOM 373 CA LEU A 23 -0.933 2.804 9.863 1.00 0.00 C ATOM 374 C LEU A 23 -1.495 1.400 9.643 1.00 0.00 C ATOM 375 O LEU A 23 -2.203 1.163 8.666 1.00 0.00 O ATOM 376 CB LEU A 23 -1.983 3.623 10.629 1.00 0.00 C ATOM 377 CG LEU A 23 -1.498 5.026 11.031 1.00 0.00 C ATOM 378 CD1 LEU A 23 -2.657 6.023 10.922 1.00 0.00 C ATOM 379 CD2 LEU A 23 -0.862 5.007 12.430 1.00 0.00 C ATOM 0 H LEU A 23 -1.499 3.399 7.955 1.00 0.00 H new ATOM 0 HA LEU A 23 0.000 2.753 10.424 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.877 3.720 10.012 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.273 3.077 11.527 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.717 5.352 10.345 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.311 7.016 11.207 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.021 6.047 9.895 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.465 5.716 11.586 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.527 6.011 12.691 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.598 4.669 13.160 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.009 4.328 12.433 1.00 0.00 H new ATOM 391 N LYS A 24 -1.285 0.483 10.593 1.00 0.00 N ATOM 392 CA LYS A 24 -1.986 -0.808 10.590 1.00 0.00 C ATOM 393 C LYS A 24 -3.494 -0.559 10.475 1.00 0.00 C ATOM 394 O LYS A 24 -4.034 0.226 11.259 1.00 0.00 O ATOM 395 CB LYS A 24 -1.617 -1.585 11.865 1.00 0.00 C ATOM 396 CG LYS A 24 -2.378 -2.911 12.047 1.00 0.00 C ATOM 397 CD LYS A 24 -1.749 -3.755 13.169 1.00 0.00 C ATOM 398 CE LYS A 24 -2.161 -5.235 13.128 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.510 -5.491 13.664 1.00 0.00 N ATOM 0 H LYS A 24 -0.638 0.609 11.372 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.684 -1.414 9.736 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.547 -1.794 11.851 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.807 -0.950 12.730 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.422 -2.706 12.282 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.366 -3.473 11.113 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.663 -3.686 13.099 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.034 -3.333 14.133 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.117 -5.587 12.097 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.437 -5.820 13.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.720 -6.508 13.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.552 -5.186 14.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.211 -4.960 13.109 1.00 0.00 H new ATOM 413 N GLY A 25 -4.153 -1.201 9.506 1.00 0.00 N ATOM 414 CA GLY A 25 -5.591 -1.119 9.285 1.00 0.00 C ATOM 415 C GLY A 25 -5.987 -0.357 8.028 1.00 0.00 C ATOM 416 O GLY A 25 -7.164 -0.398 7.656 1.00 0.00 O ATOM 0 H GLY A 25 -3.682 -1.809 8.836 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.996 -2.129 9.227 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.053 -0.639 10.148 1.00 0.00 H new ATOM 420 N ASP A 26 -5.061 0.337 7.365 1.00 0.00 N ATOM 421 CA ASP A 26 -5.366 1.046 6.119 1.00 0.00 C ATOM 422 C ASP A 26 -5.563 0.044 4.974 1.00 0.00 C ATOM 423 O ASP A 26 -5.081 -1.089 5.047 1.00 0.00 O ATOM 424 CB ASP A 26 -4.250 2.046 5.793 1.00 0.00 C ATOM 425 CG ASP A 26 -4.778 3.465 5.600 1.00 0.00 C ATOM 426 OD1 ASP A 26 -5.809 3.628 4.895 1.00 0.00 O ATOM 427 OD2 ASP A 26 -4.094 4.382 6.111 1.00 0.00 O ATOM 0 H ASP A 26 -4.092 0.424 7.670 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.294 1.603 6.244 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.515 2.041 6.598 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.733 1.727 4.888 1.00 0.00 H new ATOM 432 N MET A 27 -6.255 0.433 3.902 1.00 0.00 N ATOM 433 CA MET A 27 -6.503 -0.404 2.728 1.00 0.00 C ATOM 434 C MET A 27 -5.784 0.217 1.538 1.00 0.00 C ATOM 435 O MET A 27 -5.669 1.443 1.449 1.00 0.00 O ATOM 436 CB MET A 27 -8.010 -0.528 2.498 1.00 0.00 C ATOM 437 CG MET A 27 -8.366 -1.439 1.323 1.00 0.00 C ATOM 438 SD MET A 27 -10.123 -1.870 1.163 1.00 0.00 S ATOM 439 CE MET A 27 -9.956 -3.417 0.228 1.00 0.00 C ATOM 0 H MET A 27 -6.669 1.362 3.825 1.00 0.00 H new ATOM 0 HA MET A 27 -6.117 -1.413 2.873 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.479 -0.913 3.403 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.427 0.463 2.320 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.045 -0.954 0.401 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.792 -2.361 1.415 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.415 -3.300 -0.754 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.900 -3.658 0.109 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.453 -4.223 0.767 1.00 0.00 H new ATOM 449 N PHE A 28 -5.351 -0.642 0.615 1.00 0.00 N ATOM 450 CA PHE A 28 -4.656 -0.256 -0.599 1.00 0.00 C ATOM 451 C PHE A 28 -5.366 -0.839 -1.813 1.00 0.00 C ATOM 452 O PHE A 28 -6.162 -1.781 -1.700 1.00 0.00 O ATOM 453 CB PHE A 28 -3.201 -0.728 -0.545 1.00 0.00 C ATOM 454 CG PHE A 28 -2.355 -0.036 0.494 1.00 0.00 C ATOM 455 CD1 PHE A 28 -1.883 1.260 0.232 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.982 -0.695 1.680 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.028 1.891 1.142 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.145 -0.046 2.602 1.00 0.00 C ATOM 459 CZ PHE A 28 -0.685 1.252 2.340 1.00 0.00 C ATOM 0 H PHE A 28 -5.481 -1.650 0.699 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.662 0.831 -0.684 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.188 -1.800 -0.350 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.747 -0.576 -1.524 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.180 1.770 -0.672 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.338 -1.695 1.880 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.632 2.871 0.921 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.855 -0.547 3.514 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.065 1.760 3.064 1.00 0.00 H new ATOM 469 N ILE A 29 -5.048 -0.271 -2.974 1.00 0.00 N ATOM 470 CA ILE A 29 -5.653 -0.588 -4.262 1.00 0.00 C ATOM 471 C ILE A 29 -4.539 -0.886 -5.278 1.00 0.00 C ATOM 472 O ILE A 29 -3.602 -0.099 -5.384 1.00 0.00 O ATOM 473 CB ILE A 29 -6.606 0.571 -4.659 1.00 0.00 C ATOM 474 CG1 ILE A 29 -5.897 1.915 -4.968 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.643 0.823 -3.542 1.00 0.00 C ATOM 476 CD1 ILE A 29 -6.865 2.981 -5.486 1.00 0.00 C ATOM 0 H ILE A 29 -4.332 0.452 -3.044 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.267 -1.488 -4.223 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.079 0.236 -5.582 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.408 2.280 -4.065 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.115 1.748 -5.709 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.304 1.639 -3.836 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.231 -0.080 -3.381 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.127 1.089 -2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.318 3.902 -5.687 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.335 2.630 -6.405 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.632 3.171 -4.736 1.00 0.00 H new ATOM 488 N VAL A 30 -4.579 -2.025 -5.981 1.00 0.00 N ATOM 489 CA VAL A 30 -3.547 -2.397 -6.955 1.00 0.00 C ATOM 490 C VAL A 30 -3.626 -1.454 -8.166 1.00 0.00 C ATOM 491 O VAL A 30 -4.490 -1.623 -9.032 1.00 0.00 O ATOM 492 CB VAL A 30 -3.693 -3.891 -7.366 1.00 0.00 C ATOM 493 CG1 VAL A 30 -2.763 -4.270 -8.537 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.489 -4.836 -6.162 1.00 0.00 C ATOM 0 H VAL A 30 -5.327 -2.713 -5.890 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.561 -2.289 -6.504 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.717 -4.017 -7.718 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.902 -5.322 -8.786 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.003 -3.656 -9.405 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.726 -4.100 -8.248 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.599 -5.870 -6.489 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.491 -4.690 -5.750 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.234 -4.616 -5.397 1.00 0.00 H new ATOM 504 N HIS A 31 -2.742 -0.454 -8.255 1.00 0.00 N ATOM 505 CA HIS A 31 -2.701 0.460 -9.388 1.00 0.00 C ATOM 506 C HIS A 31 -1.675 0.006 -10.424 1.00 0.00 C ATOM 507 O HIS A 31 -1.921 0.190 -11.619 1.00 0.00 O ATOM 508 CB HIS A 31 -2.406 1.888 -8.916 1.00 0.00 C ATOM 509 CG HIS A 31 -3.606 2.801 -8.891 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.641 2.838 -9.801 1.00 0.00 N ATOM 511 CD2 HIS A 31 -3.770 3.862 -8.048 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.431 3.878 -9.497 1.00 0.00 C ATOM 513 NE2 HIS A 31 -4.920 4.548 -8.455 1.00 0.00 N ATOM 0 H HIS A 31 -2.039 -0.261 -7.542 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.681 0.452 -9.866 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.978 1.845 -7.915 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.648 2.323 -9.568 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.130 4.124 -7.219 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.343 4.137 -10.015 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.298 5.398 -8.037 1.00 0.00 H new ATOM 521 N ASN A 32 -0.556 -0.587 -9.998 1.00 0.00 N ATOM 522 CA ASN A 32 0.409 -1.259 -10.865 1.00 0.00 C ATOM 523 C ASN A 32 1.069 -2.399 -10.087 1.00 0.00 C ATOM 524 O ASN A 32 0.831 -2.573 -8.888 1.00 0.00 O ATOM 525 CB ASN A 32 1.467 -0.274 -11.409 1.00 0.00 C ATOM 526 CG ASN A 32 2.256 -0.829 -12.597 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.802 -1.740 -13.291 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.457 -0.331 -12.836 1.00 0.00 N ATOM 0 H ASN A 32 -0.292 -0.612 -9.013 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.116 -1.665 -11.729 1.00 0.00 H new ATOM 0 HB2 ASN A 32 0.973 0.650 -11.710 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.161 -0.018 -10.608 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.019 -0.701 -13.602 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.821 0.423 -12.254 1.00 0.00 H new ATOM 535 N GLU A 33 1.898 -3.167 -10.779 1.00 0.00 N ATOM 536 CA GLU A 33 2.568 -4.376 -10.339 1.00 0.00 C ATOM 537 C GLU A 33 3.990 -4.271 -10.909 1.00 0.00 C ATOM 538 O GLU A 33 4.155 -3.966 -12.094 1.00 0.00 O ATOM 539 CB GLU A 33 1.801 -5.613 -10.864 1.00 0.00 C ATOM 540 CG GLU A 33 0.479 -5.852 -10.097 1.00 0.00 C ATOM 541 CD GLU A 33 -0.458 -6.923 -10.700 1.00 0.00 C ATOM 542 OE1 GLU A 33 -0.143 -8.133 -10.639 1.00 0.00 O ATOM 543 OE2 GLU A 33 -1.536 -6.568 -11.244 1.00 0.00 O ATOM 0 H GLU A 33 2.137 -2.938 -11.744 1.00 0.00 H new ATOM 0 HA GLU A 33 2.602 -4.485 -9.255 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.585 -5.481 -11.924 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.435 -6.495 -10.775 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.720 -6.140 -9.074 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.064 -4.909 -10.042 1.00 0.00 H new ATOM 550 N LEU A 34 4.999 -4.422 -10.049 1.00 0.00 N ATOM 551 CA LEU A 34 6.432 -4.369 -10.398 1.00 0.00 C ATOM 552 C LEU A 34 7.073 -5.748 -10.151 1.00 0.00 C ATOM 553 O LEU A 34 6.348 -6.725 -9.974 1.00 0.00 O ATOM 554 CB LEU A 34 7.123 -3.225 -9.627 1.00 0.00 C ATOM 555 CG LEU A 34 6.445 -1.844 -9.809 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.356 -1.064 -8.498 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.193 -1.001 -10.832 1.00 0.00 C ATOM 0 H LEU A 34 4.843 -4.591 -9.055 1.00 0.00 H new ATOM 0 HA LEU A 34 6.558 -4.145 -11.457 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.139 -3.473 -8.566 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.161 -3.155 -9.954 1.00 0.00 H new ATOM 0 HG LEU A 34 5.433 -2.045 -10.161 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.873 -0.103 -8.678 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.772 -1.633 -7.775 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.359 -0.898 -8.105 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.697 -0.037 -10.941 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.218 -0.846 -10.496 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.200 -1.516 -11.793 1.00 0.00 H new ATOM 569 N GLU A 35 8.403 -5.870 -10.066 1.00 0.00 N ATOM 570 CA GLU A 35 9.120 -7.161 -10.075 1.00 0.00 C ATOM 571 C GLU A 35 10.210 -7.259 -8.993 1.00 0.00 C ATOM 572 O GLU A 35 11.331 -7.696 -9.242 1.00 0.00 O ATOM 573 CB GLU A 35 9.756 -7.343 -11.453 1.00 0.00 C ATOM 574 CG GLU A 35 8.754 -7.549 -12.591 1.00 0.00 C ATOM 575 CD GLU A 35 9.376 -7.039 -13.887 1.00 0.00 C ATOM 576 OE1 GLU A 35 10.071 -7.830 -14.557 1.00 0.00 O ATOM 577 OE2 GLU A 35 9.231 -5.820 -14.148 1.00 0.00 O ATOM 0 H GLU A 35 9.025 -5.066 -9.988 1.00 0.00 H new ATOM 0 HA GLU A 35 8.395 -7.945 -9.857 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.366 -6.468 -11.676 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.429 -8.200 -11.419 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.499 -8.605 -12.684 1.00 0.00 H new ATOM 0 HG3 GLU A 35 7.828 -7.015 -12.380 1.00 0.00 H new ATOM 584 N ASP A 36 9.902 -6.826 -7.785 1.00 0.00 N ATOM 585 CA ASP A 36 10.872 -6.401 -6.776 1.00 0.00 C ATOM 586 C ASP A 36 10.327 -6.568 -5.340 1.00 0.00 C ATOM 587 O ASP A 36 11.010 -6.201 -4.384 1.00 0.00 O ATOM 588 CB ASP A 36 11.230 -4.926 -7.076 1.00 0.00 C ATOM 589 CG ASP A 36 12.690 -4.663 -7.488 1.00 0.00 C ATOM 590 OD1 ASP A 36 13.625 -4.585 -6.657 1.00 0.00 O ATOM 591 OD2 ASP A 36 12.884 -4.337 -8.682 1.00 0.00 O ATOM 0 H ASP A 36 8.937 -6.756 -7.461 1.00 0.00 H new ATOM 0 HA ASP A 36 11.761 -7.030 -6.828 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.577 -4.568 -7.872 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.009 -4.330 -6.190 1.00 0.00 H new ATOM 596 N GLY A 37 9.102 -7.085 -5.158 1.00 0.00 N ATOM 597 CA GLY A 37 8.352 -7.058 -3.893 1.00 0.00 C ATOM 598 C GLY A 37 7.630 -5.725 -3.644 1.00 0.00 C ATOM 599 O GLY A 37 7.051 -5.531 -2.573 1.00 0.00 O ATOM 0 H GLY A 37 8.591 -7.547 -5.910 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.620 -7.865 -3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.037 -7.252 -3.068 1.00 0.00 H new ATOM 603 N TRP A 38 7.673 -4.807 -4.617 1.00 0.00 N ATOM 604 CA TRP A 38 7.137 -3.451 -4.568 1.00 0.00 C ATOM 605 C TRP A 38 5.951 -3.299 -5.523 1.00 0.00 C ATOM 606 O TRP A 38 5.906 -3.957 -6.563 1.00 0.00 O ATOM 607 CB TRP A 38 8.263 -2.465 -4.920 1.00 0.00 C ATOM 608 CG TRP A 38 9.223 -2.234 -3.798 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.443 -2.799 -3.634 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.975 -1.438 -2.601 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.922 -2.428 -2.391 1.00 0.00 N ATOM 612 CE2 TRP A 38 10.022 -1.671 -1.667 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.915 -0.605 -2.192 1.00 0.00 C ATOM 614 CZ2 TRP A 38 9.970 -1.194 -0.341 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.843 -0.115 -0.874 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.842 -0.450 0.059 1.00 0.00 C ATOM 0 H TRP A 38 8.112 -5.009 -5.515 1.00 0.00 H new ATOM 0 HA TRP A 38 6.769 -3.237 -3.564 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.810 -2.843 -5.784 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.823 -1.512 -5.213 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.952 -3.429 -4.349 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.846 -2.687 -2.044 1.00 0.00 H new ATOM 0 HE3 TRP A 38 7.145 -0.338 -2.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.775 -1.394 0.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.020 0.519 -0.579 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.744 -0.135 1.087 1.00 0.00 H new ATOM 627 N MET A 39 4.981 -2.434 -5.220 1.00 0.00 N ATOM 628 CA MET A 39 3.772 -2.270 -6.031 1.00 0.00 C ATOM 629 C MET A 39 3.270 -0.825 -5.941 1.00 0.00 C ATOM 630 O MET A 39 3.351 -0.220 -4.873 1.00 0.00 O ATOM 631 CB MET A 39 2.683 -3.242 -5.553 1.00 0.00 C ATOM 632 CG MET A 39 3.074 -4.730 -5.586 1.00 0.00 C ATOM 633 SD MET A 39 1.893 -5.878 -4.836 1.00 0.00 S ATOM 634 CE MET A 39 2.183 -5.498 -3.083 1.00 0.00 C ATOM 0 H MET A 39 5.012 -1.825 -4.402 1.00 0.00 H new ATOM 0 HA MET A 39 4.010 -2.493 -7.071 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.405 -2.978 -4.533 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.796 -3.102 -6.171 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.225 -5.023 -6.625 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.033 -4.844 -5.080 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.657 -6.223 -2.462 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.251 -5.547 -2.872 1.00 0.00 H new ATOM 0 HE3 MET A 39 1.815 -4.496 -2.862 1.00 0.00 H new ATOM 644 N TRP A 40 2.734 -0.272 -7.041 1.00 0.00 N ATOM 645 CA TRP A 40 2.115 1.064 -7.007 1.00 0.00 C ATOM 646 C TRP A 40 0.650 0.977 -6.600 1.00 0.00 C ATOM 647 O TRP A 40 -0.095 0.136 -7.124 1.00 0.00 O ATOM 648 CB TRP A 40 2.167 1.798 -8.350 1.00 0.00 C ATOM 649 CG TRP A 40 1.891 3.268 -8.212 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.688 3.893 -8.153 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.875 4.307 -7.996 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.865 5.249 -7.933 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.206 5.553 -7.815 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.278 4.288 -7.917 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.911 6.737 -7.562 1.00 0.00 C ATOM 656 CZ3 TRP A 40 4.991 5.469 -7.671 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.313 6.686 -7.490 1.00 0.00 C ATOM 0 H TRP A 40 2.716 -0.723 -7.956 1.00 0.00 H new ATOM 0 HA TRP A 40 2.700 1.623 -6.277 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.150 1.657 -8.800 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.438 1.357 -9.030 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.269 3.404 -8.262 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.108 5.930 -7.867 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.810 3.357 -8.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.387 7.671 -7.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.070 5.443 -7.620 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.873 7.588 -7.294 1.00 0.00 H new ATOM 668 N VAL A 41 0.213 1.881 -5.722 1.00 0.00 N ATOM 669 CA VAL A 41 -1.108 1.842 -5.106 1.00 0.00 C ATOM 670 C VAL A 41 -1.639 3.258 -4.826 1.00 0.00 C ATOM 671 O VAL A 41 -1.103 4.257 -5.313 1.00 0.00 O ATOM 672 CB VAL A 41 -1.042 0.974 -3.832 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.439 -0.414 -4.060 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.229 1.664 -2.736 1.00 0.00 C ATOM 0 H VAL A 41 0.779 2.673 -5.416 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.819 1.388 -5.796 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.081 0.848 -3.528 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.426 -0.964 -3.119 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.040 -0.957 -4.790 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.580 -0.311 -4.434 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.200 1.029 -1.850 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.787 1.838 -3.091 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.694 2.617 -2.484 1.00 0.00 H new ATOM 684 N THR A 42 -2.713 3.361 -4.042 1.00 0.00 N ATOM 685 CA THR A 42 -3.091 4.575 -3.330 1.00 0.00 C ATOM 686 C THR A 42 -3.592 4.170 -1.943 1.00 0.00 C ATOM 687 O THR A 42 -4.096 3.051 -1.764 1.00 0.00 O ATOM 688 CB THR A 42 -4.138 5.355 -4.138 1.00 0.00 C ATOM 689 OG1 THR A 42 -3.619 5.583 -5.427 1.00 0.00 O ATOM 690 CG2 THR A 42 -4.511 6.696 -3.511 1.00 0.00 C ATOM 0 H THR A 42 -3.355 2.585 -3.883 1.00 0.00 H new ATOM 0 HA THR A 42 -2.240 5.245 -3.208 1.00 0.00 H new ATOM 0 HB THR A 42 -5.047 4.755 -4.162 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.274 6.079 -5.960 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.255 7.194 -4.133 1.00 0.00 H new ATOM 0 HG22 THR A 42 -4.923 6.530 -2.516 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.622 7.322 -3.436 1.00 0.00 H new ATOM 698 N ASN A 43 -3.417 5.069 -0.975 1.00 0.00 N ATOM 699 CA ASN A 43 -3.683 4.895 0.441 1.00 0.00 C ATOM 700 C ASN A 43 -5.007 5.579 0.761 1.00 0.00 C ATOM 701 O ASN A 43 -5.087 6.811 0.797 1.00 0.00 O ATOM 702 CB ASN A 43 -2.548 5.547 1.250 1.00 0.00 C ATOM 703 CG ASN A 43 -2.078 4.729 2.430 1.00 0.00 C ATOM 704 OD1 ASN A 43 -0.885 4.604 2.628 1.00 0.00 O ATOM 705 ND2 ASN A 43 -2.949 4.165 3.249 1.00 0.00 N ATOM 0 H ASN A 43 -3.060 6.002 -1.181 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.739 3.837 0.697 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.702 5.727 0.587 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.885 6.520 1.608 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.621 3.624 4.049 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.949 4.271 3.081 1.00 0.00 H new ATOM 712 N LEU A 44 -6.057 4.795 1.005 1.00 0.00 N ATOM 713 CA LEU A 44 -7.434 5.297 1.105 1.00 0.00 C ATOM 714 C LEU A 44 -7.690 6.169 2.345 1.00 0.00 C ATOM 715 O LEU A 44 -8.813 6.597 2.593 1.00 0.00 O ATOM 716 CB LEU A 44 -8.424 4.120 1.044 1.00 0.00 C ATOM 717 CG LEU A 44 -8.284 3.221 -0.201 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.427 2.203 -0.230 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.261 4.014 -1.512 1.00 0.00 C ATOM 0 H LEU A 44 -5.979 3.787 1.140 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.590 5.956 0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.292 3.506 1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.439 4.515 1.077 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.323 2.712 -0.123 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.327 1.568 -1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.388 1.586 0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.381 2.728 -0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.161 3.326 -2.352 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.189 4.577 -1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.417 4.704 -1.505 1.00 0.00 H new ATOM 731 N ARG A 45 -6.679 6.409 3.180 1.00 0.00 N ATOM 732 CA ARG A 45 -6.730 7.389 4.257 1.00 0.00 C ATOM 733 C ARG A 45 -6.710 8.828 3.759 1.00 0.00 C ATOM 734 O ARG A 45 -7.126 9.710 4.517 1.00 0.00 O ATOM 735 CB ARG A 45 -5.542 7.157 5.195 1.00 0.00 C ATOM 736 CG ARG A 45 -4.144 7.234 4.547 1.00 0.00 C ATOM 737 CD ARG A 45 -3.155 8.106 5.318 1.00 0.00 C ATOM 738 NE ARG A 45 -2.768 7.538 6.613 1.00 0.00 N ATOM 739 CZ ARG A 45 -1.949 8.189 7.451 1.00 0.00 C ATOM 740 NH1 ARG A 45 -1.644 9.468 7.268 1.00 0.00 N ATOM 741 NH2 ARG A 45 -1.412 7.566 8.492 1.00 0.00 N ATOM 0 H ARG A 45 -5.787 5.917 3.123 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.677 7.250 4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.589 7.893 5.998 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.654 6.175 5.655 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.737 6.226 4.463 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.244 7.623 3.534 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.261 8.253 4.712 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.597 9.090 5.478 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.131 6.624 6.883 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.035 9.977 6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.018 9.941 7.920 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.621 6.582 8.661 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.790 8.071 9.123 1.00 0.00 H new ATOM 755 N THR A 46 -6.122 9.097 2.588 1.00 0.00 N ATOM 756 CA THR A 46 -5.791 10.474 2.213 1.00 0.00 C ATOM 757 C THR A 46 -5.401 10.690 0.737 1.00 0.00 C ATOM 758 O THR A 46 -4.895 11.768 0.433 1.00 0.00 O ATOM 759 CB THR A 46 -4.772 11.044 3.235 1.00 0.00 C ATOM 760 OG1 THR A 46 -4.853 12.451 3.304 1.00 0.00 O ATOM 761 CG2 THR A 46 -3.339 10.657 2.944 1.00 0.00 C ATOM 0 H THR A 46 -5.870 8.392 1.895 1.00 0.00 H new ATOM 0 HA THR A 46 -6.711 11.056 2.270 1.00 0.00 H new ATOM 0 HB THR A 46 -5.050 10.599 4.190 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.915 12.820 2.398 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.684 11.091 3.700 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.244 9.571 2.963 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.054 11.029 1.960 1.00 0.00 H new ATOM 769 N ASP A 47 -5.634 9.732 -0.169 1.00 0.00 N ATOM 770 CA ASP A 47 -5.212 9.779 -1.586 1.00 0.00 C ATOM 771 C ASP A 47 -3.686 9.875 -1.716 1.00 0.00 C ATOM 772 O ASP A 47 -3.118 10.499 -2.613 1.00 0.00 O ATOM 773 CB ASP A 47 -5.972 10.850 -2.392 1.00 0.00 C ATOM 774 CG ASP A 47 -6.126 10.505 -3.883 1.00 0.00 C ATOM 775 OD1 ASP A 47 -5.268 9.860 -4.516 1.00 0.00 O ATOM 776 OD2 ASP A 47 -7.190 10.857 -4.445 1.00 0.00 O ATOM 0 H ASP A 47 -6.136 8.875 0.065 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.494 8.831 -2.043 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.961 10.987 -1.955 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.448 11.802 -2.300 1.00 0.00 H new ATOM 781 N GLU A 48 -2.984 9.251 -0.767 1.00 0.00 N ATOM 782 CA GLU A 48 -1.540 9.115 -0.836 1.00 0.00 C ATOM 783 C GLU A 48 -1.206 8.045 -1.876 1.00 0.00 C ATOM 784 O GLU A 48 -1.352 6.851 -1.624 1.00 0.00 O ATOM 785 CB GLU A 48 -0.944 8.863 0.561 1.00 0.00 C ATOM 786 CG GLU A 48 -0.414 10.192 1.100 1.00 0.00 C ATOM 787 CD GLU A 48 0.314 10.058 2.436 1.00 0.00 C ATOM 788 OE1 GLU A 48 -0.345 10.055 3.504 1.00 0.00 O ATOM 789 OE2 GLU A 48 1.564 10.023 2.402 1.00 0.00 O ATOM 0 H GLU A 48 -3.403 8.831 0.062 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.072 10.042 -1.167 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.702 8.456 1.230 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.141 8.128 0.505 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.265 10.628 0.367 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.246 10.886 1.216 1.00 0.00 H new ATOM 796 N GLN A 49 -0.846 8.480 -3.080 1.00 0.00 N ATOM 797 CA GLN A 49 -0.355 7.646 -4.172 1.00 0.00 C ATOM 798 C GLN A 49 1.124 7.372 -3.976 1.00 0.00 C ATOM 799 O GLN A 49 1.864 8.291 -3.629 1.00 0.00 O ATOM 800 CB GLN A 49 -0.546 8.410 -5.486 1.00 0.00 C ATOM 801 CG GLN A 49 -2.019 8.365 -5.882 1.00 0.00 C ATOM 802 CD GLN A 49 -2.475 9.519 -6.750 1.00 0.00 C ATOM 803 OE1 GLN A 49 -1.711 10.260 -7.354 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.777 9.611 -6.910 1.00 0.00 N ATOM 0 H GLN A 49 -0.891 9.467 -3.332 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.900 6.702 -4.193 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.219 9.443 -5.371 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.068 7.967 -6.271 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.211 7.432 -6.411 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.625 8.348 -4.976 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.399 8.985 -6.398 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.165 10.308 -7.546 1.00 0.00 H new ATOM 813 N GLY A 50 1.570 6.149 -4.245 1.00 0.00 N ATOM 814 CA GLY A 50 2.972 5.824 -4.094 1.00 0.00 C ATOM 815 C GLY A 50 3.225 4.327 -4.116 1.00 0.00 C ATOM 816 O GLY A 50 2.347 3.524 -4.453 1.00 0.00 O ATOM 0 H GLY A 50 0.983 5.378 -4.565 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.540 6.298 -4.895 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.339 6.238 -3.155 1.00 0.00 H new ATOM 820 N LEU A 51 4.459 3.981 -3.755 1.00 0.00 N ATOM 821 CA LEU A 51 5.004 2.628 -3.679 1.00 0.00 C ATOM 822 C LEU A 51 4.808 1.983 -2.312 1.00 0.00 C ATOM 823 O LEU A 51 5.045 2.656 -1.308 1.00 0.00 O ATOM 824 CB LEU A 51 6.515 2.678 -3.968 1.00 0.00 C ATOM 825 CG LEU A 51 6.807 2.801 -5.468 1.00 0.00 C ATOM 826 CD1 LEU A 51 8.309 2.906 -5.708 1.00 0.00 C ATOM 827 CD2 LEU A 51 6.264 1.595 -6.237 1.00 0.00 C ATOM 0 H LEU A 51 5.149 4.684 -3.491 1.00 0.00 H new ATOM 0 HA LEU A 51 4.467 2.029 -4.414 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.957 3.524 -3.442 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.989 1.777 -3.579 1.00 0.00 H new ATOM 0 HG LEU A 51 6.311 3.703 -5.827 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.501 2.993 -6.777 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.699 3.786 -5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.802 2.014 -5.322 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.486 1.710 -7.298 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.734 0.685 -5.865 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.185 1.530 -6.097 1.00 0.00 H new ATOM 839 N ILE A 52 4.467 0.682 -2.280 1.00 0.00 N ATOM 840 CA ILE A 52 4.344 -0.153 -1.076 1.00 0.00 C ATOM 841 C ILE A 52 5.027 -1.501 -1.269 1.00 0.00 C ATOM 842 O ILE A 52 5.158 -1.941 -2.409 1.00 0.00 O ATOM 843 CB ILE A 52 2.879 -0.369 -0.662 1.00 0.00 C ATOM 844 CG1 ILE A 52 2.097 -1.297 -1.616 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.211 1.005 -0.528 1.00 0.00 C ATOM 846 CD1 ILE A 52 0.960 -2.028 -0.899 1.00 0.00 C ATOM 0 H ILE A 52 4.261 0.162 -3.133 1.00 0.00 H new ATOM 0 HA ILE A 52 4.843 0.390 -0.273 1.00 0.00 H new ATOM 0 HB ILE A 52 2.866 -0.890 0.295 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.689 -0.710 -2.439 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.779 -2.027 -2.052 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.169 0.876 -0.235 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.732 1.590 0.230 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.257 1.527 -1.484 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.436 -2.670 -1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 52 1.370 -2.636 -0.093 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.263 -1.299 -0.485 1.00 0.00 H new ATOM 858 N VAL A 53 5.387 -2.181 -0.183 1.00 0.00 N ATOM 859 CA VAL A 53 5.749 -3.591 -0.185 1.00 0.00 C ATOM 860 C VAL A 53 4.541 -4.479 0.043 1.00 0.00 C ATOM 861 O VAL A 53 3.627 -4.118 0.788 1.00 0.00 O ATOM 862 CB VAL A 53 6.828 -3.900 0.894 1.00 0.00 C ATOM 863 CG1 VAL A 53 8.253 -3.936 0.360 1.00 0.00 C ATOM 864 CG2 VAL A 53 6.754 -3.000 2.117 1.00 0.00 C ATOM 0 H VAL A 53 5.435 -1.755 0.742 1.00 0.00 H new ATOM 0 HA VAL A 53 6.160 -3.806 -1.171 1.00 0.00 H new ATOM 0 HB VAL A 53 6.572 -4.911 1.210 1.00 0.00 H new ATOM 0 HG11 VAL A 53 8.942 -4.157 1.175 1.00 0.00 H new ATOM 0 HG12 VAL A 53 8.336 -4.709 -0.405 1.00 0.00 H new ATOM 0 HG13 VAL A 53 8.504 -2.968 -0.074 1.00 0.00 H new ATOM 0 HG21 VAL A 53 7.538 -3.278 2.821 1.00 0.00 H new ATOM 0 HG22 VAL A 53 6.890 -1.962 1.814 1.00 0.00 H new ATOM 0 HG23 VAL A 53 5.780 -3.114 2.594 1.00 0.00 H new ATOM 874 N GLU A 54 4.643 -5.697 -0.485 1.00 0.00 N ATOM 875 CA GLU A 54 3.777 -6.811 -0.133 1.00 0.00 C ATOM 876 C GLU A 54 3.923 -7.219 1.339 1.00 0.00 C ATOM 877 O GLU A 54 3.012 -7.809 1.910 1.00 0.00 O ATOM 878 CB GLU A 54 4.034 -8.002 -1.053 1.00 0.00 C ATOM 879 CG GLU A 54 5.423 -8.647 -0.886 1.00 0.00 C ATOM 880 CD GLU A 54 5.296 -10.166 -0.876 1.00 0.00 C ATOM 881 OE1 GLU A 54 5.179 -10.756 -1.968 1.00 0.00 O ATOM 882 OE2 GLU A 54 5.233 -10.759 0.233 1.00 0.00 O ATOM 0 H GLU A 54 5.346 -5.938 -1.184 1.00 0.00 H new ATOM 0 HA GLU A 54 2.749 -6.476 -0.270 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.271 -8.759 -0.869 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.919 -7.678 -2.087 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.078 -8.334 -1.699 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.882 -8.306 0.042 1.00 0.00 H new ATOM 889 N ASP A 55 5.065 -6.892 1.958 1.00 0.00 N ATOM 890 CA ASP A 55 5.511 -7.465 3.229 1.00 0.00 C ATOM 891 C ASP A 55 4.550 -7.148 4.386 1.00 0.00 C ATOM 892 O ASP A 55 4.602 -7.719 5.474 1.00 0.00 O ATOM 893 CB ASP A 55 6.921 -6.970 3.553 1.00 0.00 C ATOM 894 CG ASP A 55 7.407 -7.506 4.895 1.00 0.00 C ATOM 895 OD1 ASP A 55 7.321 -8.729 5.122 1.00 0.00 O ATOM 896 OD2 ASP A 55 7.857 -6.691 5.737 1.00 0.00 O ATOM 0 H ASP A 55 5.717 -6.206 1.578 1.00 0.00 H new ATOM 0 HA ASP A 55 5.520 -8.549 3.116 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.607 -7.282 2.766 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.930 -5.880 3.571 1.00 0.00 H new ATOM 901 N LEU A 56 3.698 -6.152 4.162 1.00 0.00 N ATOM 902 CA LEU A 56 2.995 -5.399 5.181 1.00 0.00 C ATOM 903 C LEU A 56 1.490 -5.435 4.942 1.00 0.00 C ATOM 904 O LEU A 56 0.752 -4.748 5.655 1.00 0.00 O ATOM 905 CB LEU A 56 3.545 -3.967 5.187 1.00 0.00 C ATOM 906 CG LEU A 56 5.084 -3.887 5.379 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.571 -2.445 5.322 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.547 -4.494 6.711 1.00 0.00 C ATOM 0 H LEU A 56 3.472 -5.838 3.218 1.00 0.00 H new ATOM 0 HA LEU A 56 3.160 -5.846 6.161 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.280 -3.482 4.248 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.059 -3.405 5.984 1.00 0.00 H new ATOM 0 HG LEU A 56 5.512 -4.466 4.561 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.652 -2.420 5.460 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.318 -2.014 4.353 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.091 -1.868 6.112 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.631 -4.411 6.792 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.079 -3.958 7.537 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.260 -5.545 6.751 1.00 0.00 H new ATOM 920 N VAL A 57 1.037 -6.217 3.959 1.00 0.00 N ATOM 921 CA VAL A 57 -0.356 -6.318 3.555 1.00 0.00 C ATOM 922 C VAL A 57 -0.797 -7.782 3.606 1.00 0.00 C ATOM 923 O VAL A 57 0.038 -8.687 3.614 1.00 0.00 O ATOM 924 CB VAL A 57 -0.575 -5.618 2.194 1.00 0.00 C ATOM 925 CG1 VAL A 57 -0.257 -4.111 2.253 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.283 -6.231 1.083 1.00 0.00 C ATOM 0 H VAL A 57 1.654 -6.814 3.409 1.00 0.00 H new ATOM 0 HA VAL A 57 -1.003 -5.785 4.252 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.632 -5.763 1.969 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.426 -3.665 1.273 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.904 -3.631 2.987 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.785 -3.970 2.541 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.095 -5.706 0.146 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.337 -6.139 1.345 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.029 -7.284 0.966 1.00 0.00 H new ATOM 936 N GLU A 58 -2.104 -8.013 3.688 1.00 0.00 N ATOM 937 CA GLU A 58 -2.724 -9.322 3.605 1.00 0.00 C ATOM 938 C GLU A 58 -3.635 -9.341 2.392 1.00 0.00 C ATOM 939 O GLU A 58 -4.203 -8.313 1.992 1.00 0.00 O ATOM 940 CB GLU A 58 -3.517 -9.683 4.877 1.00 0.00 C ATOM 941 CG GLU A 58 -4.711 -8.745 5.160 1.00 0.00 C ATOM 942 CD GLU A 58 -5.851 -9.317 6.005 1.00 0.00 C ATOM 943 OE1 GLU A 58 -5.829 -10.495 6.424 1.00 0.00 O ATOM 944 OE2 GLU A 58 -6.827 -8.559 6.229 1.00 0.00 O ATOM 0 H GLU A 58 -2.782 -7.262 3.819 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.938 -10.071 3.510 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.885 -10.705 4.786 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.841 -9.662 5.732 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.332 -7.853 5.659 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.125 -8.423 4.204 1.00 0.00 H new ATOM 951 N GLU A 59 -3.840 -10.539 1.857 1.00 0.00 N ATOM 952 CA GLU A 59 -4.815 -10.738 0.815 1.00 0.00 C ATOM 953 C GLU A 59 -6.203 -10.843 1.454 1.00 0.00 C ATOM 954 O GLU A 59 -6.472 -11.667 2.328 1.00 0.00 O ATOM 955 CB GLU A 59 -4.360 -11.795 -0.197 1.00 0.00 C ATOM 956 CG GLU A 59 -4.848 -13.215 0.026 1.00 0.00 C ATOM 957 CD GLU A 59 -5.920 -13.661 -0.982 1.00 0.00 C ATOM 958 OE1 GLU A 59 -6.919 -12.938 -1.204 1.00 0.00 O ATOM 959 OE2 GLU A 59 -5.712 -14.665 -1.703 1.00 0.00 O ATOM 0 H GLU A 59 -3.338 -11.383 2.135 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.908 -9.879 0.150 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.683 -11.477 -1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -3.270 -11.808 -0.206 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.999 -13.896 -0.034 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -5.253 -13.297 1.035 1.00 0.00 H new ATOM 966 N VAL A 60 -7.060 -9.903 1.080 1.00 0.00 N ATOM 967 CA VAL A 60 -8.476 -9.848 1.384 1.00 0.00 C ATOM 968 C VAL A 60 -9.181 -9.443 0.084 1.00 0.00 C ATOM 969 O VAL A 60 -8.528 -8.963 -0.849 1.00 0.00 O ATOM 970 CB VAL A 60 -8.676 -8.855 2.548 1.00 0.00 C ATOM 971 CG1 VAL A 60 -8.194 -7.445 2.193 1.00 0.00 C ATOM 972 CG2 VAL A 60 -10.124 -8.747 3.053 1.00 0.00 C ATOM 0 H VAL A 60 -6.760 -9.106 0.518 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.899 -10.797 1.715 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.070 -9.278 3.349 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.355 -6.781 3.042 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.132 -7.474 1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.752 -7.076 1.333 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -10.172 -8.028 3.870 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.769 -8.415 2.240 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -10.459 -9.722 3.407 1.00 0.00 H new