USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 333 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0289) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0114 (180deg=-0.18) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00716 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0617 K(o=-0.062,f=-1.8!) USER MOD Single : A 30 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.42) USER MOD Single : A 32 GLN : amide:sc= -7! C(o=-7!,f=-16!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 41:sc= -0.108 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 35:sc= 0.415 USER MOD Single : A 44 SER OG : rot -55:sc= 0.21 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.825 -27.717 6.740 1.00 0.00 N ATOM 2 CA GLY A 1 -9.912 -26.882 7.498 1.00 0.00 C ATOM 3 C GLY A 1 -8.618 -26.615 6.754 1.00 0.00 C ATOM 4 O GLY A 1 -7.746 -27.481 6.683 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.694 -27.870 7.291 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.062 -27.247 5.843 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.374 -28.633 6.542 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.398 -25.934 7.728 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.688 -27.364 8.449 1.00 0.00 H new ATOM 8 N SER A 2 -8.494 -25.415 6.197 1.00 0.00 N ATOM 9 CA SER A 2 -7.299 -25.039 5.450 1.00 0.00 C ATOM 10 C SER A 2 -6.847 -23.630 5.823 1.00 0.00 C ATOM 11 O SER A 2 -7.467 -22.642 5.431 1.00 0.00 O ATOM 12 CB SER A 2 -7.566 -25.119 3.946 1.00 0.00 C ATOM 13 OG SER A 2 -7.363 -26.436 3.462 1.00 0.00 O ATOM 0 H SER A 2 -9.206 -24.686 6.249 1.00 0.00 H new ATOM 0 HA SER A 2 -6.504 -25.738 5.708 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.589 -24.805 3.738 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.907 -24.429 3.419 1.00 0.00 H new ATOM 0 HG SER A 2 -7.542 -26.462 2.499 1.00 0.00 H new ATOM 19 N SER A 3 -5.760 -23.547 6.583 1.00 0.00 N ATOM 20 CA SER A 3 -5.224 -22.260 7.013 1.00 0.00 C ATOM 21 C SER A 3 -3.928 -21.937 6.276 1.00 0.00 C ATOM 22 O SER A 3 -2.836 -22.225 6.763 1.00 0.00 O ATOM 23 CB SER A 3 -4.978 -22.265 8.523 1.00 0.00 C ATOM 24 OG SER A 3 -4.977 -20.948 9.044 1.00 0.00 O ATOM 0 H SER A 3 -5.233 -24.355 6.914 1.00 0.00 H new ATOM 0 HA SER A 3 -5.958 -21.491 6.774 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.749 -22.855 9.018 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.023 -22.745 8.737 1.00 0.00 H new ATOM 0 HG SER A 3 -4.819 -20.979 10.011 1.00 0.00 H new ATOM 30 N GLY A 4 -4.059 -21.336 5.097 1.00 0.00 N ATOM 31 CA GLY A 4 -2.892 -20.984 4.311 1.00 0.00 C ATOM 32 C GLY A 4 -3.253 -20.256 3.031 1.00 0.00 C ATOM 33 O GLY A 4 -2.661 -20.503 1.980 1.00 0.00 O ATOM 0 H GLY A 4 -4.953 -21.087 4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.231 -20.356 4.909 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.336 -21.889 4.066 1.00 0.00 H new ATOM 37 N SER A 5 -4.228 -19.357 3.118 1.00 0.00 N ATOM 38 CA SER A 5 -4.672 -18.595 1.957 1.00 0.00 C ATOM 39 C SER A 5 -4.277 -17.127 2.087 1.00 0.00 C ATOM 40 O SER A 5 -5.062 -16.302 2.555 1.00 0.00 O ATOM 41 CB SER A 5 -6.188 -18.715 1.790 1.00 0.00 C ATOM 42 OG SER A 5 -6.542 -19.967 1.228 1.00 0.00 O ATOM 0 H SER A 5 -4.726 -19.138 3.981 1.00 0.00 H new ATOM 0 HA SER A 5 -4.183 -19.008 1.074 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.674 -18.597 2.758 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.551 -17.910 1.151 1.00 0.00 H new ATOM 0 HG SER A 5 -7.516 -20.019 1.133 1.00 0.00 H new ATOM 48 N SER A 6 -3.056 -16.810 1.670 1.00 0.00 N ATOM 49 CA SER A 6 -2.554 -15.443 1.744 1.00 0.00 C ATOM 50 C SER A 6 -2.380 -14.852 0.348 1.00 0.00 C ATOM 51 O SER A 6 -1.992 -15.549 -0.589 1.00 0.00 O ATOM 52 CB SER A 6 -1.222 -15.405 2.495 1.00 0.00 C ATOM 53 OG SER A 6 -1.409 -15.656 3.877 1.00 0.00 O ATOM 0 H SER A 6 -2.396 -17.481 1.277 1.00 0.00 H new ATOM 0 HA SER A 6 -3.285 -14.843 2.286 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.543 -16.148 2.076 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.752 -14.431 2.359 1.00 0.00 H new ATOM 0 HG SER A 6 -0.543 -15.628 4.335 1.00 0.00 H new ATOM 59 N GLY A 7 -2.671 -13.561 0.218 1.00 0.00 N ATOM 60 CA GLY A 7 -2.542 -12.897 -1.067 1.00 0.00 C ATOM 61 C GLY A 7 -3.880 -12.679 -1.744 1.00 0.00 C ATOM 62 O GLY A 7 -4.034 -12.953 -2.935 1.00 0.00 O ATOM 0 H GLY A 7 -2.994 -12.963 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.048 -11.935 -0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.902 -13.493 -1.718 1.00 0.00 H new ATOM 66 N THR A 8 -4.853 -12.186 -0.984 1.00 0.00 N ATOM 67 CA THR A 8 -6.186 -11.934 -1.517 1.00 0.00 C ATOM 68 C THR A 8 -6.733 -10.600 -1.021 1.00 0.00 C ATOM 69 O THR A 8 -6.634 -10.279 0.162 1.00 0.00 O ATOM 70 CB THR A 8 -7.167 -13.055 -1.129 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.063 -13.334 0.272 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.886 -14.321 -1.925 1.00 0.00 C ATOM 0 H THR A 8 -4.743 -11.953 0.003 1.00 0.00 H new ATOM 0 HA THR A 8 -6.092 -11.904 -2.603 1.00 0.00 H new ATOM 0 HB THR A 8 -8.178 -12.718 -1.358 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.691 -14.047 0.511 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.592 -15.099 -1.633 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.995 -14.113 -2.989 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.870 -14.659 -1.723 1.00 0.00 H new ATOM 80 N GLY A 9 -7.312 -9.827 -1.934 1.00 0.00 N ATOM 81 CA GLY A 9 -7.867 -8.537 -1.570 1.00 0.00 C ATOM 82 C GLY A 9 -7.640 -7.485 -2.637 1.00 0.00 C ATOM 83 O GLY A 9 -7.000 -6.465 -2.386 1.00 0.00 O ATOM 0 H GLY A 9 -7.407 -10.071 -2.920 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.937 -8.643 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.419 -8.203 -0.634 1.00 0.00 H new ATOM 87 N GLU A 10 -8.166 -7.734 -3.833 1.00 0.00 N ATOM 88 CA GLU A 10 -8.014 -6.801 -4.943 1.00 0.00 C ATOM 89 C GLU A 10 -8.733 -5.487 -4.651 1.00 0.00 C ATOM 90 O GLU A 10 -9.864 -5.479 -4.165 1.00 0.00 O ATOM 91 CB GLU A 10 -8.559 -7.417 -6.234 1.00 0.00 C ATOM 92 CG GLU A 10 -7.779 -8.633 -6.704 1.00 0.00 C ATOM 93 CD GLU A 10 -7.917 -8.874 -8.194 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.921 -8.418 -8.780 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.019 -9.519 -8.776 1.00 0.00 O ATOM 0 H GLU A 10 -8.701 -8.573 -4.057 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.951 -6.594 -5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.600 -7.701 -6.080 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.547 -6.662 -7.020 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.725 -8.502 -6.457 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.126 -9.514 -6.164 1.00 0.00 H new ATOM 102 N LYS A 11 -8.068 -4.376 -4.950 1.00 0.00 N ATOM 103 CA LYS A 11 -8.641 -3.055 -4.721 1.00 0.00 C ATOM 104 C LYS A 11 -8.744 -2.274 -6.027 1.00 0.00 C ATOM 105 O LYS A 11 -8.012 -2.520 -6.985 1.00 0.00 O ATOM 106 CB LYS A 11 -7.792 -2.276 -3.714 1.00 0.00 C ATOM 107 CG LYS A 11 -8.072 -2.647 -2.268 1.00 0.00 C ATOM 108 CD LYS A 11 -7.821 -1.475 -1.333 1.00 0.00 C ATOM 109 CE LYS A 11 -7.829 -1.912 0.123 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.580 -2.633 0.493 1.00 0.00 N ATOM 0 H LYS A 11 -7.131 -4.364 -5.352 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.644 -3.186 -4.316 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.738 -2.451 -3.928 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.972 -1.209 -3.848 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.106 -2.977 -2.170 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.441 -3.487 -1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.861 -1.017 -1.571 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.585 -0.713 -1.490 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.947 -1.038 0.764 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.688 -2.558 0.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.564 -2.795 1.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.547 -3.547 -0.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.755 -2.062 0.219 1.00 0.00 H new ATOM 124 N PRO A 12 -9.674 -1.308 -6.067 1.00 0.00 N ATOM 125 CA PRO A 12 -9.894 -0.469 -7.249 1.00 0.00 C ATOM 126 C PRO A 12 -8.740 0.496 -7.498 1.00 0.00 C ATOM 127 O PRO A 12 -8.626 1.079 -8.577 1.00 0.00 O ATOM 128 CB PRO A 12 -11.171 0.302 -6.905 1.00 0.00 C ATOM 129 CG PRO A 12 -11.206 0.331 -5.416 1.00 0.00 C ATOM 130 CD PRO A 12 -10.583 -0.960 -4.962 1.00 0.00 C ATOM 0 HA PRO A 12 -9.970 -1.062 -8.161 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.149 1.310 -7.320 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.053 -0.192 -7.312 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.654 1.188 -5.029 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.229 0.420 -5.051 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.045 -0.838 -4.022 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.334 -1.734 -4.801 1.00 0.00 H new ATOM 138 N TYR A 13 -7.886 0.660 -6.494 1.00 0.00 N ATOM 139 CA TYR A 13 -6.741 1.557 -6.603 1.00 0.00 C ATOM 140 C TYR A 13 -5.478 0.897 -6.059 1.00 0.00 C ATOM 141 O TYR A 13 -5.409 0.540 -4.882 1.00 0.00 O ATOM 142 CB TYR A 13 -7.014 2.860 -5.851 1.00 0.00 C ATOM 143 CG TYR A 13 -8.277 3.563 -6.294 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.364 4.153 -7.549 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.385 3.635 -5.458 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.516 4.796 -7.957 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.541 4.275 -5.859 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.602 4.855 -7.109 1.00 0.00 C ATOM 149 OH TYR A 13 -11.752 5.493 -7.513 1.00 0.00 O ATOM 0 H TYR A 13 -7.965 0.184 -5.595 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.586 1.780 -7.659 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.083 2.646 -4.784 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.167 3.533 -5.988 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.516 4.108 -8.217 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.341 3.183 -4.478 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.566 5.250 -8.935 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.393 4.321 -5.197 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.422 5.444 -6.799 1.00 0.00 H new ATOM 159 N ILE A 14 -4.482 0.738 -6.923 1.00 0.00 N ATOM 160 CA ILE A 14 -3.220 0.122 -6.530 1.00 0.00 C ATOM 161 C ILE A 14 -2.033 0.884 -7.108 1.00 0.00 C ATOM 162 O ILE A 14 -2.085 1.374 -8.237 1.00 0.00 O ATOM 163 CB ILE A 14 -3.144 -1.347 -6.985 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.311 -2.146 -6.401 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.815 -1.961 -6.573 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.425 -3.546 -6.962 1.00 0.00 C ATOM 0 H ILE A 14 -4.524 1.027 -7.900 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.177 0.159 -5.441 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.215 -1.379 -8.072 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.195 -2.205 -5.319 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.240 -1.610 -6.593 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.777 -3.000 -6.902 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.999 -1.404 -7.033 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.716 -1.920 -5.488 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.273 -4.054 -6.503 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.573 -3.495 -8.041 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.511 -4.100 -6.747 1.00 0.00 H new ATOM 178 N CYS A 15 -0.962 0.980 -6.328 1.00 0.00 N ATOM 179 CA CYS A 15 0.241 1.681 -6.761 1.00 0.00 C ATOM 180 C CYS A 15 1.113 0.779 -7.629 1.00 0.00 C ATOM 181 O CYS A 15 1.801 -0.108 -7.125 1.00 0.00 O ATOM 182 CB CYS A 15 1.038 2.168 -5.550 1.00 0.00 C ATOM 183 SG CYS A 15 2.414 3.287 -5.965 1.00 0.00 S ATOM 0 H CYS A 15 -0.902 0.581 -5.391 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.065 2.542 -7.355 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.362 2.680 -4.866 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.435 1.303 -5.018 1.00 0.00 H new ATOM 188 N ALA A 16 1.080 1.013 -8.937 1.00 0.00 N ATOM 189 CA ALA A 16 1.869 0.224 -9.875 1.00 0.00 C ATOM 190 C ALA A 16 3.357 0.318 -9.555 1.00 0.00 C ATOM 191 O ALA A 16 4.104 -0.641 -9.748 1.00 0.00 O ATOM 192 CB ALA A 16 1.604 0.679 -11.302 1.00 0.00 C ATOM 0 H ALA A 16 0.515 1.743 -9.371 1.00 0.00 H new ATOM 0 HA ALA A 16 1.568 -0.819 -9.777 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.200 0.081 -11.991 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.546 0.553 -11.534 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.875 1.730 -11.405 1.00 0.00 H new ATOM 198 N GLU A 17 3.781 1.480 -9.067 1.00 0.00 N ATOM 199 CA GLU A 17 5.181 1.698 -8.723 1.00 0.00 C ATOM 200 C GLU A 17 5.716 0.553 -7.867 1.00 0.00 C ATOM 201 O GLU A 17 6.578 -0.211 -8.302 1.00 0.00 O ATOM 202 CB GLU A 17 5.345 3.025 -7.979 1.00 0.00 C ATOM 203 CG GLU A 17 4.843 4.227 -8.760 1.00 0.00 C ATOM 204 CD GLU A 17 5.672 4.506 -9.999 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.915 4.416 -9.914 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.078 4.814 -11.053 1.00 0.00 O ATOM 0 H GLU A 17 3.175 2.284 -8.901 1.00 0.00 H new ATOM 0 HA GLU A 17 5.755 1.735 -9.649 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.810 2.969 -7.031 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.399 3.171 -7.742 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.806 4.059 -9.051 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.854 5.105 -8.115 1.00 0.00 H new ATOM 213 N CYS A 18 5.198 0.441 -6.649 1.00 0.00 N ATOM 214 CA CYS A 18 5.623 -0.609 -5.731 1.00 0.00 C ATOM 215 C CYS A 18 4.594 -1.735 -5.678 1.00 0.00 C ATOM 216 O CYS A 18 4.938 -2.910 -5.795 1.00 0.00 O ATOM 217 CB CYS A 18 5.838 -0.034 -4.329 1.00 0.00 C ATOM 218 SG CYS A 18 4.410 0.891 -3.678 1.00 0.00 S ATOM 0 H CYS A 18 4.483 1.065 -6.274 1.00 0.00 H new ATOM 0 HA CYS A 18 6.565 -1.018 -6.097 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.071 -0.850 -3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.706 0.625 -4.347 1.00 0.00 H new ATOM 223 N GLY A 19 3.329 -1.365 -5.501 1.00 0.00 N ATOM 224 CA GLY A 19 2.269 -2.355 -5.436 1.00 0.00 C ATOM 225 C GLY A 19 1.506 -2.302 -4.128 1.00 0.00 C ATOM 226 O GLY A 19 1.497 -3.270 -3.366 1.00 0.00 O ATOM 0 H GLY A 19 3.019 -0.398 -5.402 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.577 -2.197 -6.263 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.697 -3.349 -5.564 1.00 0.00 H new ATOM 230 N LYS A 20 0.866 -1.169 -3.863 1.00 0.00 N ATOM 231 CA LYS A 20 0.096 -0.992 -2.637 1.00 0.00 C ATOM 232 C LYS A 20 -1.374 -0.732 -2.950 1.00 0.00 C ATOM 233 O LYS A 20 -1.700 0.093 -3.803 1.00 0.00 O ATOM 234 CB LYS A 20 0.666 0.166 -1.815 1.00 0.00 C ATOM 235 CG LYS A 20 0.315 0.095 -0.339 1.00 0.00 C ATOM 236 CD LYS A 20 1.171 1.043 0.484 1.00 0.00 C ATOM 237 CE LYS A 20 1.312 0.563 1.920 1.00 0.00 C ATOM 238 NZ LYS A 20 2.190 -0.637 2.020 1.00 0.00 N ATOM 0 H LYS A 20 0.865 -0.358 -4.482 1.00 0.00 H new ATOM 0 HA LYS A 20 0.168 -1.912 -2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.751 0.177 -1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.296 1.107 -2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.738 0.342 -0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.452 -0.925 0.020 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.158 1.130 0.030 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.726 2.038 0.474 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.723 1.366 2.533 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.327 0.327 2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.495 -0.763 3.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.664 -1.479 1.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.025 -0.508 1.413 1.00 0.00 H new ATOM 252 N ALA A 21 -2.257 -1.440 -2.253 1.00 0.00 N ATOM 253 CA ALA A 21 -3.692 -1.283 -2.454 1.00 0.00 C ATOM 254 C ALA A 21 -4.271 -0.252 -1.492 1.00 0.00 C ATOM 255 O ALA A 21 -3.914 -0.217 -0.314 1.00 0.00 O ATOM 256 CB ALA A 21 -4.398 -2.620 -2.286 1.00 0.00 C ATOM 0 H ALA A 21 -2.003 -2.128 -1.544 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.855 -0.924 -3.470 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.469 -2.488 -2.439 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.012 -3.330 -3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.219 -3.002 -1.281 1.00 0.00 H new ATOM 262 N PHE A 22 -5.167 0.588 -2.001 1.00 0.00 N ATOM 263 CA PHE A 22 -5.794 1.622 -1.187 1.00 0.00 C ATOM 264 C PHE A 22 -7.310 1.607 -1.362 1.00 0.00 C ATOM 265 O PHE A 22 -7.826 1.125 -2.371 1.00 0.00 O ATOM 266 CB PHE A 22 -5.240 2.999 -1.557 1.00 0.00 C ATOM 267 CG PHE A 22 -3.893 3.284 -0.958 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.736 2.850 -1.585 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.783 3.987 0.231 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.495 3.110 -1.035 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.545 4.250 0.785 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.399 3.812 0.151 1.00 0.00 C ATOM 0 H PHE A 22 -5.475 0.572 -2.973 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.564 1.415 -0.142 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.169 3.074 -2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.944 3.765 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.805 2.303 -2.513 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.676 4.333 0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.601 2.765 -1.532 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.474 4.798 1.713 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.430 4.018 0.581 1.00 0.00 H new ATOM 282 N THR A 23 -8.020 2.139 -0.372 1.00 0.00 N ATOM 283 CA THR A 23 -9.476 2.186 -0.415 1.00 0.00 C ATOM 284 C THR A 23 -9.964 3.383 -1.222 1.00 0.00 C ATOM 285 O THR A 23 -10.844 3.252 -2.073 1.00 0.00 O ATOM 286 CB THR A 23 -10.078 2.256 1.002 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.414 3.269 1.766 1.00 0.00 O ATOM 288 CG2 THR A 23 -9.953 0.916 1.710 1.00 0.00 C ATOM 0 H THR A 23 -7.610 2.544 0.470 1.00 0.00 H new ATOM 0 HA THR A 23 -9.808 1.267 -0.898 1.00 0.00 H new ATOM 0 HB THR A 23 -11.136 2.504 0.912 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.803 3.309 2.665 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.385 0.990 2.708 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.484 0.153 1.141 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.901 0.643 1.789 1.00 0.00 H new ATOM 296 N ILE A 24 -9.387 4.549 -0.951 1.00 0.00 N ATOM 297 CA ILE A 24 -9.763 5.769 -1.654 1.00 0.00 C ATOM 298 C ILE A 24 -8.674 6.197 -2.632 1.00 0.00 C ATOM 299 O ILE A 24 -7.484 6.096 -2.334 1.00 0.00 O ATOM 300 CB ILE A 24 -10.039 6.922 -0.672 1.00 0.00 C ATOM 301 CG1 ILE A 24 -11.231 6.583 0.226 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.293 8.216 -1.432 1.00 0.00 C ATOM 303 CD1 ILE A 24 -12.531 6.425 -0.530 1.00 0.00 C ATOM 0 H ILE A 24 -8.657 4.674 -0.249 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.676 5.547 -2.206 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.161 7.060 -0.041 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.019 5.659 0.765 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -11.348 7.368 0.973 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.487 9.022 -0.724 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.418 8.463 -2.033 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.157 8.091 -2.085 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.332 6.185 0.170 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -12.767 7.355 -1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -12.433 5.620 -1.258 1.00 0.00 H new ATOM 315 N ARG A 25 -9.090 6.678 -3.799 1.00 0.00 N ATOM 316 CA ARG A 25 -8.150 7.123 -4.820 1.00 0.00 C ATOM 317 C ARG A 25 -7.218 8.198 -4.270 1.00 0.00 C ATOM 318 O ARG A 25 -5.999 8.109 -4.414 1.00 0.00 O ATOM 319 CB ARG A 25 -8.904 7.661 -6.038 1.00 0.00 C ATOM 320 CG ARG A 25 -8.007 7.954 -7.229 1.00 0.00 C ATOM 321 CD ARG A 25 -8.706 8.840 -8.248 1.00 0.00 C ATOM 322 NE ARG A 25 -9.499 8.063 -9.197 1.00 0.00 N ATOM 323 CZ ARG A 25 -9.915 8.535 -10.368 1.00 0.00 C ATOM 324 NH1 ARG A 25 -9.614 9.775 -10.731 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.632 7.767 -11.177 1.00 0.00 N ATOM 0 H ARG A 25 -10.072 6.769 -4.061 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.549 6.266 -5.123 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.662 6.936 -6.335 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.429 8.574 -5.756 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.094 8.441 -6.887 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.711 7.018 -7.702 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.353 9.548 -7.730 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.963 9.425 -8.790 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.747 7.106 -8.948 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.062 10.368 -10.111 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.934 10.135 -11.630 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.865 6.813 -10.901 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.951 8.130 -12.075 1.00 0.00 H new ATOM 339 N SER A 26 -7.801 9.213 -3.640 1.00 0.00 N ATOM 340 CA SER A 26 -7.023 10.308 -3.072 1.00 0.00 C ATOM 341 C SER A 26 -6.004 9.785 -2.064 1.00 0.00 C ATOM 342 O SER A 26 -4.806 10.031 -2.191 1.00 0.00 O ATOM 343 CB SER A 26 -7.948 11.324 -2.400 1.00 0.00 C ATOM 344 OG SER A 26 -7.333 12.598 -2.319 1.00 0.00 O ATOM 0 H SER A 26 -8.809 9.300 -3.510 1.00 0.00 H new ATOM 0 HA SER A 26 -6.486 10.798 -3.884 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.879 11.401 -2.962 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.208 10.978 -1.400 1.00 0.00 H new ATOM 0 HG SER A 26 -7.945 13.230 -1.887 1.00 0.00 H new ATOM 350 N ASN A 27 -6.492 9.061 -1.061 1.00 0.00 N ATOM 351 CA ASN A 27 -5.626 8.502 -0.030 1.00 0.00 C ATOM 352 C ASN A 27 -4.323 7.986 -0.634 1.00 0.00 C ATOM 353 O ASN A 27 -3.256 8.106 -0.031 1.00 0.00 O ATOM 354 CB ASN A 27 -6.342 7.370 0.709 1.00 0.00 C ATOM 355 CG ASN A 27 -7.158 7.873 1.885 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.261 9.078 2.114 1.00 0.00 O ATOM 357 ND2 ASN A 27 -7.742 6.948 2.638 1.00 0.00 N ATOM 0 H ASN A 27 -7.482 8.848 -0.941 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.388 9.296 0.678 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.997 6.843 0.015 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.606 6.648 1.063 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.303 7.226 3.443 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.630 5.960 2.411 1.00 0.00 H new ATOM 364 N LEU A 28 -4.419 7.412 -1.828 1.00 0.00 N ATOM 365 CA LEU A 28 -3.248 6.877 -2.515 1.00 0.00 C ATOM 366 C LEU A 28 -2.319 8.001 -2.962 1.00 0.00 C ATOM 367 O LEU A 28 -1.139 8.021 -2.610 1.00 0.00 O ATOM 368 CB LEU A 28 -3.678 6.045 -3.724 1.00 0.00 C ATOM 369 CG LEU A 28 -2.552 5.541 -4.628 1.00 0.00 C ATOM 370 CD1 LEU A 28 -2.061 4.180 -4.161 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.018 5.475 -6.075 1.00 0.00 C ATOM 0 H LEU A 28 -5.294 7.305 -2.340 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.707 6.239 -1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.241 5.184 -3.365 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.361 6.644 -4.327 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.721 6.244 -4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.260 3.838 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.686 4.259 -3.141 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.884 3.466 -4.191 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.204 5.114 -6.703 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.866 4.794 -6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.319 6.469 -6.406 1.00 0.00 H new ATOM 383 N ILE A 29 -2.859 8.935 -3.738 1.00 0.00 N ATOM 384 CA ILE A 29 -2.078 10.064 -4.230 1.00 0.00 C ATOM 385 C ILE A 29 -1.037 10.500 -3.206 1.00 0.00 C ATOM 386 O ILE A 29 0.059 10.933 -3.563 1.00 0.00 O ATOM 387 CB ILE A 29 -2.980 11.265 -4.572 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.976 10.886 -5.670 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.135 12.455 -5.004 1.00 0.00 C ATOM 390 CD1 ILE A 29 -3.341 10.725 -7.033 1.00 0.00 C ATOM 0 H ILE A 29 -3.833 8.932 -4.039 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.574 9.728 -5.136 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.540 11.546 -3.680 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.469 9.954 -5.396 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.750 11.651 -5.727 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.786 13.296 -5.242 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.461 12.736 -4.195 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.552 12.186 -5.885 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.106 10.456 -7.761 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.872 11.663 -7.329 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.587 9.939 -6.992 1.00 0.00 H new ATOM 402 N LYS A 30 -1.384 10.381 -1.929 1.00 0.00 N ATOM 403 CA LYS A 30 -0.479 10.760 -0.850 1.00 0.00 C ATOM 404 C LYS A 30 0.704 9.801 -0.771 1.00 0.00 C ATOM 405 O LYS A 30 1.858 10.226 -0.704 1.00 0.00 O ATOM 406 CB LYS A 30 -1.225 10.779 0.486 1.00 0.00 C ATOM 407 CG LYS A 30 -0.356 11.192 1.661 1.00 0.00 C ATOM 408 CD LYS A 30 -1.181 11.385 2.923 1.00 0.00 C ATOM 409 CE LYS A 30 -1.307 10.089 3.710 1.00 0.00 C ATOM 410 NZ LYS A 30 -2.502 9.303 3.295 1.00 0.00 N ATOM 0 H LYS A 30 -2.287 10.025 -1.616 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.100 11.760 -1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.070 11.464 0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.634 9.787 0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.406 10.433 1.836 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.166 12.118 1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.718 12.148 3.548 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.174 11.749 2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.409 9.488 3.566 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.372 10.315 4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.853 8.752 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.247 9.951 2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.242 8.657 2.523 1.00 0.00 H new ATOM 424 N HIS A 31 0.411 8.504 -0.781 1.00 0.00 N ATOM 425 CA HIS A 31 1.451 7.485 -0.712 1.00 0.00 C ATOM 426 C HIS A 31 2.521 7.728 -1.772 1.00 0.00 C ATOM 427 O HIS A 31 3.709 7.523 -1.526 1.00 0.00 O ATOM 428 CB HIS A 31 0.844 6.093 -0.893 1.00 0.00 C ATOM 429 CG HIS A 31 1.829 5.066 -1.361 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.520 4.239 -0.501 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.235 4.733 -2.609 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.311 3.444 -1.199 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.156 3.723 -2.481 1.00 0.00 N ATOM 0 H HIS A 31 -0.538 8.135 -0.836 1.00 0.00 H new ATOM 0 HA HIS A 31 1.918 7.544 0.271 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.414 5.767 0.054 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.026 6.153 -1.610 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.434 4.241 0.515 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.897 5.179 -3.533 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.972 2.694 -0.791 1.00 0.00 H new ATOM 441 N GLN A 32 2.090 8.164 -2.951 1.00 0.00 N ATOM 442 CA GLN A 32 3.011 8.433 -4.049 1.00 0.00 C ATOM 443 C GLN A 32 4.216 9.234 -3.565 1.00 0.00 C ATOM 444 O GLN A 32 5.263 9.254 -4.213 1.00 0.00 O ATOM 445 CB GLN A 32 2.296 9.191 -5.169 1.00 0.00 C ATOM 446 CG GLN A 32 1.528 8.288 -6.120 1.00 0.00 C ATOM 447 CD GLN A 32 0.237 7.770 -5.518 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.228 7.228 -4.413 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.863 7.933 -6.244 1.00 0.00 N ATOM 0 H GLN A 32 1.109 8.338 -3.170 1.00 0.00 H new ATOM 0 HA GLN A 32 3.365 7.477 -4.436 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.606 9.910 -4.727 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.031 9.762 -5.737 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.303 8.837 -7.034 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.158 7.444 -6.401 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.810 8.388 -7.155 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.761 7.603 -5.890 1.00 0.00 H new ATOM 458 N LYS A 33 4.061 9.893 -2.422 1.00 0.00 N ATOM 459 CA LYS A 33 5.135 10.696 -1.849 1.00 0.00 C ATOM 460 C LYS A 33 6.392 9.857 -1.647 1.00 0.00 C ATOM 461 O LYS A 33 7.509 10.337 -1.847 1.00 0.00 O ATOM 462 CB LYS A 33 4.692 11.300 -0.515 1.00 0.00 C ATOM 463 CG LYS A 33 3.792 12.515 -0.666 1.00 0.00 C ATOM 464 CD LYS A 33 3.664 13.279 0.641 1.00 0.00 C ATOM 465 CE LYS A 33 2.480 14.234 0.613 1.00 0.00 C ATOM 466 NZ LYS A 33 2.144 14.740 1.973 1.00 0.00 N ATOM 0 H LYS A 33 3.201 9.887 -1.873 1.00 0.00 H new ATOM 0 HA LYS A 33 5.365 11.501 -2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.167 10.539 0.062 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.575 11.582 0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.194 13.174 -1.436 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.805 12.198 -1.002 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.546 12.575 1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.580 13.839 0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.707 15.075 -0.042 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.613 13.726 0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.332 15.387 1.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.902 13.939 2.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.962 15.247 2.367 1.00 0.00 H new ATOM 480 N ILE A 34 6.204 8.602 -1.252 1.00 0.00 N ATOM 481 CA ILE A 34 7.323 7.696 -1.026 1.00 0.00 C ATOM 482 C ILE A 34 8.113 7.467 -2.310 1.00 0.00 C ATOM 483 O ILE A 34 9.247 6.987 -2.277 1.00 0.00 O ATOM 484 CB ILE A 34 6.846 6.337 -0.480 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.092 5.564 -1.564 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.967 6.537 0.745 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.242 4.063 -1.451 1.00 0.00 C ATOM 0 H ILE A 34 5.287 8.190 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 34 7.968 8.169 -0.285 1.00 0.00 H new ATOM 0 HB ILE A 34 7.718 5.754 -0.185 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.034 5.820 -1.512 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.450 5.884 -2.543 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.638 5.567 1.119 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.535 7.051 1.520 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.097 7.136 0.475 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.681 3.580 -2.251 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.295 3.795 -1.533 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.857 3.730 -0.487 1.00 0.00 H new ATOM 499 N HIS A 35 7.508 7.816 -3.441 1.00 0.00 N ATOM 500 CA HIS A 35 8.156 7.650 -4.737 1.00 0.00 C ATOM 501 C HIS A 35 8.720 8.977 -5.235 1.00 0.00 C ATOM 502 O HIS A 35 9.469 9.019 -6.212 1.00 0.00 O ATOM 503 CB HIS A 35 7.165 7.089 -5.758 1.00 0.00 C ATOM 504 CG HIS A 35 6.694 5.704 -5.436 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.417 4.572 -5.746 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.566 5.272 -4.825 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.753 3.503 -5.342 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.626 3.901 -4.780 1.00 0.00 N ATOM 0 H HIS A 35 6.570 8.215 -3.486 1.00 0.00 H new ATOM 0 HA HIS A 35 8.980 6.947 -4.617 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.302 7.753 -5.818 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.633 7.085 -6.742 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.323 4.561 -6.214 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.767 5.891 -4.444 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.077 2.479 -5.453 1.00 0.00 H new ATOM 516 N THR A 36 8.355 10.062 -4.558 1.00 0.00 N ATOM 517 CA THR A 36 8.823 11.390 -4.933 1.00 0.00 C ATOM 518 C THR A 36 9.660 12.012 -3.821 1.00 0.00 C ATOM 519 O THR A 36 9.128 12.466 -2.808 1.00 0.00 O ATOM 520 CB THR A 36 7.647 12.329 -5.261 1.00 0.00 C ATOM 521 OG1 THR A 36 6.730 12.368 -4.161 1.00 0.00 O ATOM 522 CG2 THR A 36 6.921 11.869 -6.516 1.00 0.00 C ATOM 0 H THR A 36 7.737 10.046 -3.747 1.00 0.00 H new ATOM 0 HA THR A 36 9.439 11.268 -5.824 1.00 0.00 H new ATOM 0 HB THR A 36 8.046 13.328 -5.437 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.230 12.397 -3.319 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.095 12.547 -6.728 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.614 11.868 -7.357 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.533 10.862 -6.364 1.00 0.00 H new ATOM 530 N LYS A 37 10.975 12.031 -4.017 1.00 0.00 N ATOM 531 CA LYS A 37 11.887 12.600 -3.031 1.00 0.00 C ATOM 532 C LYS A 37 12.691 13.748 -3.633 1.00 0.00 C ATOM 533 O LYS A 37 12.510 14.100 -4.798 1.00 0.00 O ATOM 534 CB LYS A 37 12.835 11.521 -2.502 1.00 0.00 C ATOM 535 CG LYS A 37 13.830 11.025 -3.537 1.00 0.00 C ATOM 536 CD LYS A 37 14.340 9.634 -3.198 1.00 0.00 C ATOM 537 CE LYS A 37 15.533 9.691 -2.257 1.00 0.00 C ATOM 538 NZ LYS A 37 15.941 8.336 -1.796 1.00 0.00 N ATOM 0 H LYS A 37 11.432 11.659 -4.849 1.00 0.00 H new ATOM 0 HA LYS A 37 11.293 12.990 -2.205 1.00 0.00 H new ATOM 0 HB2 LYS A 37 13.381 11.917 -1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 37 12.247 10.677 -2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 37 13.358 11.011 -4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 37 14.670 11.717 -3.597 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.540 9.054 -2.738 1.00 0.00 H new ATOM 0 HD3 LYS A 37 14.623 9.116 -4.114 1.00 0.00 H new ATOM 0 HE2 LYS A 37 16.371 10.170 -2.762 1.00 0.00 H new ATOM 0 HE3 LYS A 37 15.285 10.309 -1.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 16.757 8.418 -1.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 15.150 7.888 -1.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 16.202 7.754 -2.617 1.00 0.00 H new ATOM 552 N GLN A 38 13.580 14.326 -2.831 1.00 0.00 N ATOM 553 CA GLN A 38 14.412 15.433 -3.286 1.00 0.00 C ATOM 554 C GLN A 38 15.807 14.947 -3.663 1.00 0.00 C ATOM 555 O GLN A 38 16.720 14.947 -2.837 1.00 0.00 O ATOM 556 CB GLN A 38 14.508 16.506 -2.200 1.00 0.00 C ATOM 557 CG GLN A 38 14.836 15.951 -0.824 1.00 0.00 C ATOM 558 CD GLN A 38 15.147 17.038 0.185 1.00 0.00 C ATOM 559 OE1 GLN A 38 14.746 18.190 0.017 1.00 0.00 O ATOM 560 NE2 GLN A 38 15.865 16.678 1.243 1.00 0.00 N ATOM 0 H GLN A 38 13.742 14.046 -1.864 1.00 0.00 H new ATOM 0 HA GLN A 38 13.946 15.864 -4.172 1.00 0.00 H new ATOM 0 HB2 GLN A 38 15.273 17.230 -2.482 1.00 0.00 H new ATOM 0 HB3 GLN A 38 13.562 17.045 -2.149 1.00 0.00 H new ATOM 0 HG2 GLN A 38 13.995 15.358 -0.466 1.00 0.00 H new ATOM 0 HG3 GLN A 38 15.690 15.278 -0.902 1.00 0.00 H new ATOM 0 HE21 GLN A 38 16.177 15.712 1.343 1.00 0.00 H new ATOM 0 HE22 GLN A 38 16.104 17.368 1.956 1.00 0.00 H new ATOM 569 N LYS A 39 15.966 14.532 -4.915 1.00 0.00 N ATOM 570 CA LYS A 39 17.250 14.043 -5.403 1.00 0.00 C ATOM 571 C LYS A 39 17.671 14.787 -6.666 1.00 0.00 C ATOM 572 O LYS A 39 16.887 14.973 -7.596 1.00 0.00 O ATOM 573 CB LYS A 39 17.174 12.541 -5.684 1.00 0.00 C ATOM 574 CG LYS A 39 18.482 11.948 -6.179 1.00 0.00 C ATOM 575 CD LYS A 39 18.372 10.446 -6.381 1.00 0.00 C ATOM 576 CE LYS A 39 19.723 9.764 -6.233 1.00 0.00 C ATOM 577 NZ LYS A 39 20.087 9.558 -4.804 1.00 0.00 N ATOM 0 H LYS A 39 15.221 14.525 -5.611 1.00 0.00 H new ATOM 0 HA LYS A 39 17.997 14.224 -4.630 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.872 12.024 -4.773 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.398 12.358 -6.427 1.00 0.00 H new ATOM 0 HG2 LYS A 39 18.765 12.423 -7.118 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.274 12.163 -5.462 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.672 10.031 -5.656 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.965 10.240 -7.371 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.702 8.802 -6.745 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.489 10.367 -6.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 21.014 9.091 -4.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 20.132 10.478 -4.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.369 8.961 -4.345 1.00 0.00 H new ATOM 591 N PRO A 40 18.940 15.222 -6.703 1.00 0.00 N ATOM 592 CA PRO A 40 19.494 15.951 -7.848 1.00 0.00 C ATOM 593 C PRO A 40 19.660 15.061 -9.075 1.00 0.00 C ATOM 594 O PRO A 40 19.418 13.856 -9.018 1.00 0.00 O ATOM 595 CB PRO A 40 20.859 16.423 -7.341 1.00 0.00 C ATOM 596 CG PRO A 40 21.225 15.449 -6.275 1.00 0.00 C ATOM 597 CD PRO A 40 19.931 15.036 -5.630 1.00 0.00 C ATOM 0 HA PRO A 40 18.841 16.762 -8.171 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.598 16.429 -8.142 1.00 0.00 H new ATOM 0 HB3 PRO A 40 20.806 17.438 -6.948 1.00 0.00 H new ATOM 0 HG2 PRO A 40 21.744 14.587 -6.695 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.897 15.902 -5.546 1.00 0.00 H new ATOM 0 HD2 PRO A 40 19.964 14.001 -5.289 1.00 0.00 H new ATOM 0 HD3 PRO A 40 19.701 15.651 -4.760 1.00 0.00 H new ATOM 605 N SER A 41 20.075 15.664 -10.185 1.00 0.00 N ATOM 606 CA SER A 41 20.270 14.926 -11.428 1.00 0.00 C ATOM 607 C SER A 41 21.487 14.012 -11.332 1.00 0.00 C ATOM 608 O SER A 41 22.606 14.470 -11.104 1.00 0.00 O ATOM 609 CB SER A 41 20.437 15.896 -12.600 1.00 0.00 C ATOM 610 OG SER A 41 21.596 16.695 -12.439 1.00 0.00 O ATOM 0 H SER A 41 20.282 16.661 -10.249 1.00 0.00 H new ATOM 0 HA SER A 41 19.387 14.309 -11.598 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.504 15.336 -13.533 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.558 16.536 -12.675 1.00 0.00 H new ATOM 0 HG SER A 41 22.298 16.169 -12.001 1.00 0.00 H new ATOM 616 N GLY A 42 21.259 12.713 -11.507 1.00 0.00 N ATOM 617 CA GLY A 42 22.346 11.754 -11.436 1.00 0.00 C ATOM 618 C GLY A 42 22.090 10.524 -12.284 1.00 0.00 C ATOM 619 O GLY A 42 21.568 9.514 -11.811 1.00 0.00 O ATOM 0 H GLY A 42 20.342 12.309 -11.696 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.270 12.231 -11.763 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.493 11.452 -10.399 1.00 0.00 H new ATOM 623 N PRO A 43 22.460 10.601 -13.571 1.00 0.00 N ATOM 624 CA PRO A 43 22.276 9.495 -14.515 1.00 0.00 C ATOM 625 C PRO A 43 23.200 8.319 -14.218 1.00 0.00 C ATOM 626 O PRO A 43 22.920 7.184 -14.603 1.00 0.00 O ATOM 627 CB PRO A 43 22.625 10.121 -15.868 1.00 0.00 C ATOM 628 CG PRO A 43 23.541 11.249 -15.538 1.00 0.00 C ATOM 629 CD PRO A 43 23.087 11.774 -14.203 1.00 0.00 C ATOM 0 HA PRO A 43 21.268 9.083 -14.468 1.00 0.00 H new ATOM 0 HB2 PRO A 43 23.108 9.398 -16.526 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.732 10.474 -16.383 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.576 10.911 -15.493 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.493 12.027 -16.300 1.00 0.00 H new ATOM 0 HD2 PRO A 43 23.923 12.149 -13.613 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.380 12.597 -14.314 1.00 0.00 H new ATOM 637 N SER A 44 24.303 8.599 -13.531 1.00 0.00 N ATOM 638 CA SER A 44 25.271 7.564 -13.185 1.00 0.00 C ATOM 639 C SER A 44 25.822 6.894 -14.440 1.00 0.00 C ATOM 640 O SER A 44 25.929 5.670 -14.507 1.00 0.00 O ATOM 641 CB SER A 44 24.625 6.516 -12.275 1.00 0.00 C ATOM 642 OG SER A 44 25.604 5.670 -11.698 1.00 0.00 O ATOM 0 H SER A 44 24.549 9.533 -13.203 1.00 0.00 H new ATOM 0 HA SER A 44 26.097 8.037 -12.654 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.059 7.013 -11.487 1.00 0.00 H new ATOM 0 HB3 SER A 44 23.916 5.919 -12.849 1.00 0.00 H new ATOM 0 HG SER A 44 26.151 5.271 -12.407 1.00 0.00 H new ATOM 648 N SER A 45 26.171 7.707 -15.432 1.00 0.00 N ATOM 649 CA SER A 45 26.708 7.194 -16.687 1.00 0.00 C ATOM 650 C SER A 45 25.732 6.219 -17.338 1.00 0.00 C ATOM 651 O SER A 45 26.125 5.155 -17.815 1.00 0.00 O ATOM 652 CB SER A 45 28.052 6.504 -16.447 1.00 0.00 C ATOM 653 OG SER A 45 29.058 7.447 -16.119 1.00 0.00 O ATOM 0 H SER A 45 26.092 8.723 -15.391 1.00 0.00 H new ATOM 0 HA SER A 45 26.856 8.037 -17.362 1.00 0.00 H new ATOM 0 HB2 SER A 45 27.953 5.778 -15.640 1.00 0.00 H new ATOM 0 HB3 SER A 45 28.345 5.951 -17.339 1.00 0.00 H new ATOM 0 HG SER A 45 29.907 6.981 -15.969 1.00 0.00 H new ATOM 659 N GLY A 46 24.455 6.591 -17.353 1.00 0.00 N ATOM 660 CA GLY A 46 23.442 5.739 -17.947 1.00 0.00 C ATOM 661 C GLY A 46 23.696 4.268 -17.687 1.00 0.00 C ATOM 662 O GLY A 46 24.108 3.917 -16.582 1.00 0.00 O ATOM 0 H GLY A 46 24.105 7.467 -16.965 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.464 6.011 -17.550 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.409 5.914 -19.022 1.00 0.00 H new TER 666 GLY A 46 HETATM 667 ZN ZN A 201 4.029 2.974 -4.237 1.00 0.00 ZN