USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 43 CYS SG : rot 90:sc= 0.354 USER MOD Set 1.2: A 45 CYS SG : rot -76:sc= -0.589 USER MOD Set 1.3: A 47 ASN : amide:sc= 0 K(o=-9.6,f=-11) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -10.7! C(o=-9.6!,f=-10!) USER MOD Set 1.5: A 61 CYS SG : rot 127:sc= 1.34 USER MOD Set 2.1: A 28 CYS SG : rot 154:sc= -0.204 USER MOD Set 2.2: A 31 CYS SG : rot -46:sc= 0.0928 USER MOD Set 2.3: A 50 CYS SG : rot -129:sc= 0.424 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -3.62! C(o=-3.3!,f=-5.1!) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0666 (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 9 HIS : no HD1:sc= -2.77! C(o=-2.8!,f=-3.6!) USER MOD Single : A 10 HIS : no HD1:sc= -0.0504 K(o=-0.05,f=-0.56) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.101 X(o=-0.1,f=-0.0039) USER MOD Single : A 33 LYS NZ :NH3+ -158:sc= -0.0797 (180deg=-0.442) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -2.85! K(o=-2.8!,f=-1.5) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.042 X(o=-0.042,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -30.752 60.257 -50.275 1.00 0.00 N ATOM 2 CA GLY A 1 -30.629 58.811 -50.283 1.00 0.00 C ATOM 3 C GLY A 1 -30.606 58.224 -48.886 1.00 0.00 C ATOM 4 O GLY A 1 -30.376 58.936 -47.909 1.00 0.00 O ATOM 0 H1 GLY A 1 -31.651 60.531 -50.720 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.731 60.602 -49.294 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.962 60.676 -50.806 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.461 58.382 -50.841 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.716 58.530 -50.807 1.00 0.00 H new ATOM 8 N SER A 2 -30.847 56.920 -48.790 1.00 0.00 N ATOM 9 CA SER A 2 -30.860 56.238 -47.502 1.00 0.00 C ATOM 10 C SER A 2 -30.677 54.734 -47.682 1.00 0.00 C ATOM 11 O SER A 2 -30.779 54.213 -48.792 1.00 0.00 O ATOM 12 CB SER A 2 -32.170 56.519 -46.764 1.00 0.00 C ATOM 13 OG SER A 2 -33.280 56.010 -47.484 1.00 0.00 O ATOM 0 H SER A 2 -31.036 56.315 -49.589 1.00 0.00 H new ATOM 0 HA SER A 2 -30.029 56.620 -46.909 1.00 0.00 H new ATOM 0 HB2 SER A 2 -32.137 56.067 -45.773 1.00 0.00 H new ATOM 0 HB3 SER A 2 -32.287 57.593 -46.620 1.00 0.00 H new ATOM 0 HG SER A 2 -34.105 56.201 -46.991 1.00 0.00 H new ATOM 19 N SER A 3 -30.407 54.041 -46.580 1.00 0.00 N ATOM 20 CA SER A 3 -30.206 52.597 -46.615 1.00 0.00 C ATOM 21 C SER A 3 -30.093 52.030 -45.203 1.00 0.00 C ATOM 22 O SER A 3 -29.568 52.680 -44.301 1.00 0.00 O ATOM 23 CB SER A 3 -28.948 52.255 -47.416 1.00 0.00 C ATOM 24 OG SER A 3 -29.076 50.996 -48.054 1.00 0.00 O ATOM 0 H SER A 3 -30.322 54.456 -45.652 1.00 0.00 H new ATOM 0 HA SER A 3 -31.071 52.146 -47.101 1.00 0.00 H new ATOM 0 HB2 SER A 3 -28.767 53.028 -48.163 1.00 0.00 H new ATOM 0 HB3 SER A 3 -28.083 52.244 -46.753 1.00 0.00 H new ATOM 0 HG SER A 3 -28.260 50.802 -48.561 1.00 0.00 H new ATOM 30 N GLY A 4 -30.592 50.810 -45.021 1.00 0.00 N ATOM 31 CA GLY A 4 -30.538 50.175 -43.717 1.00 0.00 C ATOM 32 C GLY A 4 -30.688 48.669 -43.800 1.00 0.00 C ATOM 33 O GLY A 4 -31.266 48.147 -44.753 1.00 0.00 O ATOM 0 H GLY A 4 -31.032 50.251 -45.752 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -29.590 50.417 -43.237 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -31.328 50.582 -43.085 1.00 0.00 H new ATOM 37 N SER A 5 -30.163 47.968 -42.800 1.00 0.00 N ATOM 38 CA SER A 5 -30.236 46.512 -42.766 1.00 0.00 C ATOM 39 C SER A 5 -29.805 45.977 -41.404 1.00 0.00 C ATOM 40 O SER A 5 -29.084 46.645 -40.663 1.00 0.00 O ATOM 41 CB SER A 5 -29.356 45.910 -43.864 1.00 0.00 C ATOM 42 OG SER A 5 -27.990 46.218 -43.648 1.00 0.00 O ATOM 0 H SER A 5 -29.682 48.385 -42.003 1.00 0.00 H new ATOM 0 HA SER A 5 -31.272 46.222 -42.940 1.00 0.00 H new ATOM 0 HB2 SER A 5 -29.489 44.828 -43.889 1.00 0.00 H new ATOM 0 HB3 SER A 5 -29.669 46.292 -44.836 1.00 0.00 H new ATOM 0 HG SER A 5 -27.448 45.821 -44.362 1.00 0.00 H new ATOM 48 N SER A 6 -30.252 44.768 -41.081 1.00 0.00 N ATOM 49 CA SER A 6 -29.917 44.144 -39.806 1.00 0.00 C ATOM 50 C SER A 6 -30.303 42.668 -39.806 1.00 0.00 C ATOM 51 O SER A 6 -31.106 42.225 -40.625 1.00 0.00 O ATOM 52 CB SER A 6 -30.623 44.868 -38.659 1.00 0.00 C ATOM 53 OG SER A 6 -29.940 44.671 -37.433 1.00 0.00 O ATOM 0 H SER A 6 -30.847 44.201 -41.685 1.00 0.00 H new ATOM 0 HA SER A 6 -28.839 44.220 -39.664 1.00 0.00 H new ATOM 0 HB2 SER A 6 -30.681 45.934 -38.879 1.00 0.00 H new ATOM 0 HB3 SER A 6 -31.647 44.504 -38.571 1.00 0.00 H new ATOM 0 HG SER A 6 -30.411 45.146 -36.716 1.00 0.00 H new ATOM 59 N GLY A 7 -29.723 41.911 -38.879 1.00 0.00 N ATOM 60 CA GLY A 7 -30.017 40.493 -38.788 1.00 0.00 C ATOM 61 C GLY A 7 -29.174 39.792 -37.742 1.00 0.00 C ATOM 62 O GLY A 7 -28.016 40.151 -37.526 1.00 0.00 O ATOM 0 H GLY A 7 -29.055 42.255 -38.189 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -31.072 40.358 -38.550 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -29.848 40.027 -39.759 1.00 0.00 H new ATOM 66 N ILE A 8 -29.756 38.791 -37.090 1.00 0.00 N ATOM 67 CA ILE A 8 -29.050 38.039 -36.060 1.00 0.00 C ATOM 68 C ILE A 8 -29.458 36.569 -36.075 1.00 0.00 C ATOM 69 O ILE A 8 -30.437 36.193 -36.720 1.00 0.00 O ATOM 70 CB ILE A 8 -29.315 38.618 -34.658 1.00 0.00 C ATOM 71 CG1 ILE A 8 -30.810 38.567 -34.335 1.00 0.00 C ATOM 72 CG2 ILE A 8 -28.797 40.046 -34.568 1.00 0.00 C ATOM 73 CD1 ILE A 8 -31.112 38.660 -32.856 1.00 0.00 C ATOM 0 H ILE A 8 -30.714 38.482 -37.257 1.00 0.00 H new ATOM 0 HA ILE A 8 -27.986 38.121 -36.283 1.00 0.00 H new ATOM 0 HB ILE A 8 -28.783 38.012 -33.925 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -31.313 39.384 -34.852 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -31.226 37.638 -34.725 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -28.992 40.442 -33.571 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -27.724 40.057 -34.759 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -29.304 40.664 -35.309 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -32.190 38.618 -32.701 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -30.638 37.828 -32.335 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -30.726 39.601 -32.464 1.00 0.00 H new ATOM 85 N HIS A 9 -28.701 35.743 -35.360 1.00 0.00 N ATOM 86 CA HIS A 9 -28.985 34.314 -35.289 1.00 0.00 C ATOM 87 C HIS A 9 -28.165 33.651 -34.187 1.00 0.00 C ATOM 88 O HIS A 9 -27.013 34.017 -33.950 1.00 0.00 O ATOM 89 CB HIS A 9 -28.690 33.647 -36.633 1.00 0.00 C ATOM 90 CG HIS A 9 -29.785 33.816 -37.640 1.00 0.00 C ATOM 91 ND1 HIS A 9 -31.121 33.673 -37.329 1.00 0.00 N ATOM 92 CD2 HIS A 9 -29.737 34.119 -38.958 1.00 0.00 C ATOM 93 CE1 HIS A 9 -31.848 33.880 -38.413 1.00 0.00 C ATOM 94 NE2 HIS A 9 -31.032 34.152 -39.415 1.00 0.00 N ATOM 0 H HIS A 9 -27.887 36.038 -34.822 1.00 0.00 H new ATOM 0 HA HIS A 9 -30.042 34.190 -35.055 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -27.767 34.061 -37.039 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -28.518 32.583 -36.471 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -28.847 34.301 -39.542 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -32.926 33.834 -38.470 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -31.317 34.354 -40.373 1.00 0.00 H new ATOM 102 N HIS A 10 -28.766 32.674 -33.515 1.00 0.00 N ATOM 103 CA HIS A 10 -28.091 31.960 -32.437 1.00 0.00 C ATOM 104 C HIS A 10 -28.821 30.662 -32.105 1.00 0.00 C ATOM 105 O HIS A 10 -29.838 30.335 -32.718 1.00 0.00 O ATOM 106 CB HIS A 10 -28.002 32.841 -31.191 1.00 0.00 C ATOM 107 CG HIS A 10 -29.335 33.180 -30.600 1.00 0.00 C ATOM 108 ND1 HIS A 10 -30.001 32.353 -29.720 1.00 0.00 N ATOM 109 CD2 HIS A 10 -30.127 34.266 -30.765 1.00 0.00 C ATOM 110 CE1 HIS A 10 -31.145 32.914 -29.372 1.00 0.00 C ATOM 111 NE2 HIS A 10 -31.245 34.076 -29.992 1.00 0.00 N ATOM 0 H HIS A 10 -29.719 32.359 -33.698 1.00 0.00 H new ATOM 0 HA HIS A 10 -27.083 31.714 -32.772 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -27.399 32.332 -30.439 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -27.481 33.764 -31.445 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -29.918 35.122 -31.389 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -31.875 32.494 -28.696 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -32.026 34.727 -29.910 1.00 0.00 H new ATOM 119 N LEU A 11 -28.294 29.925 -31.133 1.00 0.00 N ATOM 120 CA LEU A 11 -28.895 28.661 -30.720 1.00 0.00 C ATOM 121 C LEU A 11 -28.253 28.147 -29.435 1.00 0.00 C ATOM 122 O LEU A 11 -27.048 28.276 -29.220 1.00 0.00 O ATOM 123 CB LEU A 11 -28.749 27.618 -31.829 1.00 0.00 C ATOM 124 CG LEU A 11 -27.409 26.883 -31.887 1.00 0.00 C ATOM 125 CD1 LEU A 11 -26.257 27.875 -31.927 1.00 0.00 C ATOM 126 CD2 LEU A 11 -27.265 25.942 -30.700 1.00 0.00 C ATOM 0 H LEU A 11 -27.452 30.181 -30.616 1.00 0.00 H new ATOM 0 HA LEU A 11 -29.954 28.835 -30.531 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -29.541 26.879 -31.712 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -28.912 28.111 -32.787 1.00 0.00 H new ATOM 0 HG LEU A 11 -27.381 26.289 -32.801 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -25.312 27.334 -31.968 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -26.352 28.507 -32.810 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -26.281 28.496 -31.032 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -26.306 25.428 -30.758 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -27.315 26.514 -29.774 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -28.071 25.209 -30.717 1.00 0.00 H new ATOM 138 N PRO A 12 -29.075 27.549 -28.561 1.00 0.00 N ATOM 139 CA PRO A 12 -28.609 27.001 -27.284 1.00 0.00 C ATOM 140 C PRO A 12 -27.742 25.760 -27.467 1.00 0.00 C ATOM 141 O PRO A 12 -28.044 24.874 -28.267 1.00 0.00 O ATOM 142 CB PRO A 12 -29.908 26.642 -26.557 1.00 0.00 C ATOM 143 CG PRO A 12 -30.901 26.417 -27.644 1.00 0.00 C ATOM 144 CD PRO A 12 -30.523 27.360 -28.753 1.00 0.00 C ATOM 0 HA PRO A 12 -27.982 27.709 -26.742 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -29.784 25.750 -25.943 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -30.224 27.445 -25.892 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -30.877 25.382 -27.986 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -31.914 26.613 -27.293 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -30.747 26.938 -29.733 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -31.065 28.303 -28.681 1.00 0.00 H new ATOM 152 N PRO A 13 -26.637 25.692 -26.710 1.00 0.00 N ATOM 153 CA PRO A 13 -25.704 24.564 -26.770 1.00 0.00 C ATOM 154 C PRO A 13 -26.300 23.287 -26.188 1.00 0.00 C ATOM 155 O PRO A 13 -27.468 23.255 -25.803 1.00 0.00 O ATOM 156 CB PRO A 13 -24.520 25.036 -25.923 1.00 0.00 C ATOM 157 CG PRO A 13 -25.102 26.035 -24.983 1.00 0.00 C ATOM 158 CD PRO A 13 -26.214 26.712 -25.735 1.00 0.00 C ATOM 0 HA PRO A 13 -25.437 24.311 -27.796 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -24.062 24.206 -25.385 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -23.742 25.482 -26.543 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -25.479 25.550 -24.082 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -24.349 26.757 -24.666 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -27.031 26.998 -25.073 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -25.870 27.621 -26.228 1.00 0.00 H new ATOM 166 N VAL A 14 -25.489 22.235 -26.127 1.00 0.00 N ATOM 167 CA VAL A 14 -25.936 20.955 -25.590 1.00 0.00 C ATOM 168 C VAL A 14 -24.859 20.318 -24.720 1.00 0.00 C ATOM 169 O VAL A 14 -23.667 20.563 -24.908 1.00 0.00 O ATOM 170 CB VAL A 14 -26.316 19.976 -26.717 1.00 0.00 C ATOM 171 CG1 VAL A 14 -25.089 19.598 -27.532 1.00 0.00 C ATOM 172 CG2 VAL A 14 -26.987 18.737 -26.142 1.00 0.00 C ATOM 0 H VAL A 14 -24.519 22.244 -26.443 1.00 0.00 H new ATOM 0 HA VAL A 14 -26.818 21.157 -24.982 1.00 0.00 H new ATOM 0 HB VAL A 14 -27.025 20.470 -27.381 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -25.377 18.906 -28.323 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -24.656 20.495 -27.974 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -24.354 19.122 -26.883 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -27.249 18.056 -26.952 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -26.303 18.238 -25.455 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -27.891 19.028 -25.606 1.00 0.00 H new ATOM 182 N LYS A 15 -25.285 19.498 -23.766 1.00 0.00 N ATOM 183 CA LYS A 15 -24.358 18.822 -22.866 1.00 0.00 C ATOM 184 C LYS A 15 -24.950 17.511 -22.358 1.00 0.00 C ATOM 185 O LYS A 15 -26.169 17.347 -22.311 1.00 0.00 O ATOM 186 CB LYS A 15 -24.012 19.729 -21.683 1.00 0.00 C ATOM 187 CG LYS A 15 -25.196 20.032 -20.781 1.00 0.00 C ATOM 188 CD LYS A 15 -25.018 21.353 -20.051 1.00 0.00 C ATOM 189 CE LYS A 15 -26.352 21.918 -19.589 1.00 0.00 C ATOM 190 NZ LYS A 15 -26.222 23.320 -19.103 1.00 0.00 N ATOM 0 H LYS A 15 -26.268 19.285 -23.596 1.00 0.00 H new ATOM 0 HA LYS A 15 -23.449 18.598 -23.423 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -23.227 19.257 -21.092 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -23.605 20.667 -22.062 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -26.109 20.064 -21.376 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -25.317 19.228 -20.055 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -24.365 21.209 -19.190 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -24.526 22.070 -20.708 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -27.066 21.884 -20.412 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -26.755 21.293 -18.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -27.153 23.669 -18.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -25.560 23.349 -18.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -25.862 23.922 -19.871 1.00 0.00 H new ATOM 204 N ALA A 16 -24.080 16.582 -21.978 1.00 0.00 N ATOM 205 CA ALA A 16 -24.517 15.287 -21.471 1.00 0.00 C ATOM 206 C ALA A 16 -23.616 14.808 -20.338 1.00 0.00 C ATOM 207 O ALA A 16 -22.408 14.637 -20.504 1.00 0.00 O ATOM 208 CB ALA A 16 -24.544 14.262 -22.595 1.00 0.00 C ATOM 0 H ALA A 16 -23.068 16.702 -22.012 1.00 0.00 H new ATOM 0 HA ALA A 16 -25.526 15.402 -21.074 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -24.872 13.300 -22.202 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -25.235 14.591 -23.371 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -23.545 14.159 -23.018 1.00 0.00 H new ATOM 214 N PRO A 17 -24.214 14.588 -19.158 1.00 0.00 N ATOM 215 CA PRO A 17 -23.483 14.126 -17.974 1.00 0.00 C ATOM 216 C PRO A 17 -23.006 12.684 -18.113 1.00 0.00 C ATOM 217 O PRO A 17 -23.329 12.004 -19.088 1.00 0.00 O ATOM 218 CB PRO A 17 -24.517 14.241 -16.852 1.00 0.00 C ATOM 219 CG PRO A 17 -25.835 14.136 -17.538 1.00 0.00 C ATOM 220 CD PRO A 17 -25.650 14.771 -18.889 1.00 0.00 C ATOM 0 HA PRO A 17 -22.578 14.709 -17.800 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -24.390 13.448 -16.115 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -24.421 15.188 -16.321 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -26.143 13.095 -17.635 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -26.613 14.647 -16.970 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -26.266 14.288 -19.648 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -25.926 15.825 -18.879 1.00 0.00 H new ATOM 402 N HIS A 27 -5.220 5.980 -6.272 1.00 0.00 N ATOM 403 CA HIS A 27 -4.845 5.079 -7.356 1.00 0.00 C ATOM 404 C HIS A 27 -3.328 4.983 -7.482 1.00 0.00 C ATOM 405 O HIS A 27 -2.601 5.882 -7.057 1.00 0.00 O ATOM 406 CB HIS A 27 -5.448 5.558 -8.677 1.00 0.00 C ATOM 407 CG HIS A 27 -5.320 7.035 -8.893 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.399 7.854 -9.150 1.00 0.00 N ATOM 409 CD2 HIS A 27 -4.232 7.839 -8.888 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.980 9.098 -9.296 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.668 9.116 -9.141 1.00 0.00 N ATOM 0 HA HIS A 27 -5.237 4.089 -7.124 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.961 5.035 -9.500 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.503 5.285 -8.706 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.210 7.533 -8.717 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.603 9.954 -9.506 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.075 9.944 -9.200 1.00 0.00 H new ATOM 419 N CYS A 28 -2.855 3.887 -8.066 1.00 0.00 N ATOM 420 CA CYS A 28 -1.425 3.671 -8.247 1.00 0.00 C ATOM 421 C CYS A 28 -0.703 4.993 -8.496 1.00 0.00 C ATOM 422 O CYS A 28 -1.218 5.872 -9.187 1.00 0.00 O ATOM 423 CB CYS A 28 -1.176 2.713 -9.413 1.00 0.00 C ATOM 424 SG CYS A 28 0.570 2.235 -9.622 1.00 0.00 S ATOM 0 H CYS A 28 -3.443 3.133 -8.422 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.031 3.228 -7.332 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.773 1.813 -9.264 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.527 3.179 -10.334 1.00 0.00 H new ATOM 0 HG CYS A 28 0.636 1.076 -10.207 1.00 0.00 H new ATOM 429 N PHE A 29 0.492 5.124 -7.930 1.00 0.00 N ATOM 430 CA PHE A 29 1.284 6.337 -8.090 1.00 0.00 C ATOM 431 C PHE A 29 2.238 6.211 -9.275 1.00 0.00 C ATOM 432 O PHE A 29 2.761 7.209 -9.774 1.00 0.00 O ATOM 433 CB PHE A 29 2.075 6.627 -6.813 1.00 0.00 C ATOM 434 CG PHE A 29 3.031 7.778 -6.948 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.609 9.077 -6.717 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.352 7.560 -7.306 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.486 10.138 -6.841 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.234 8.617 -7.431 1.00 0.00 C ATOM 439 CZ PHE A 29 4.801 9.907 -7.198 1.00 0.00 C ATOM 0 H PHE A 29 0.933 4.405 -7.357 1.00 0.00 H new ATOM 0 HA PHE A 29 0.601 7.165 -8.282 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.377 6.838 -6.003 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.632 5.734 -6.529 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.583 9.263 -6.437 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.696 6.553 -7.489 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.144 11.146 -6.659 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.261 8.434 -7.711 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.489 10.734 -7.295 1.00 0.00 H new ATOM 449 N LEU A 30 2.461 4.979 -9.719 1.00 0.00 N ATOM 450 CA LEU A 30 3.352 4.721 -10.845 1.00 0.00 C ATOM 451 C LEU A 30 2.643 4.977 -12.170 1.00 0.00 C ATOM 452 O LEU A 30 2.981 5.912 -12.897 1.00 0.00 O ATOM 453 CB LEU A 30 3.862 3.280 -10.796 1.00 0.00 C ATOM 454 CG LEU A 30 4.903 2.901 -11.850 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.196 3.671 -11.625 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.163 1.402 -11.828 1.00 0.00 C ATOM 0 H LEU A 30 2.037 4.143 -9.317 1.00 0.00 H new ATOM 0 HA LEU A 30 4.199 5.403 -10.770 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.290 3.101 -9.810 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.009 2.610 -10.899 1.00 0.00 H new ATOM 0 HG LEU A 30 4.511 3.168 -12.832 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.925 3.388 -12.385 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.999 4.741 -11.692 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.592 3.436 -10.637 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.906 1.151 -12.585 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.533 1.111 -10.845 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.236 0.869 -12.039 1.00 0.00 H new ATOM 468 N CYS A 31 1.656 4.143 -12.478 1.00 0.00 N ATOM 469 CA CYS A 31 0.896 4.279 -13.716 1.00 0.00 C ATOM 470 C CYS A 31 -0.331 5.162 -13.506 1.00 0.00 C ATOM 471 O CYS A 31 -0.599 6.067 -14.295 1.00 0.00 O ATOM 472 CB CYS A 31 0.467 2.903 -14.229 1.00 0.00 C ATOM 473 SG CYS A 31 -0.707 2.036 -13.139 1.00 0.00 S ATOM 0 H CYS A 31 1.363 3.365 -11.887 1.00 0.00 H new ATOM 0 HA CYS A 31 1.539 4.751 -14.459 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.014 3.019 -15.214 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.354 2.282 -14.357 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.293 2.110 -11.909 1.00 0.00 H new ATOM 478 N GLY A 32 -1.073 4.891 -12.437 1.00 0.00 N ATOM 479 CA GLY A 32 -2.262 5.668 -12.142 1.00 0.00 C ATOM 480 C GLY A 32 -3.534 4.855 -12.277 1.00 0.00 C ATOM 481 O GLY A 32 -4.607 5.404 -12.533 1.00 0.00 O ATOM 0 H GLY A 32 -0.872 4.146 -11.770 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.192 6.062 -11.128 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.309 6.524 -12.815 1.00 0.00 H new ATOM 485 N LYS A 33 -3.417 3.543 -12.107 1.00 0.00 N ATOM 486 CA LYS A 33 -4.566 2.651 -12.211 1.00 0.00 C ATOM 487 C LYS A 33 -5.444 2.747 -10.967 1.00 0.00 C ATOM 488 O LYS A 33 -4.943 2.792 -9.843 1.00 0.00 O ATOM 489 CB LYS A 33 -4.100 1.207 -12.409 1.00 0.00 C ATOM 490 CG LYS A 33 -5.229 0.192 -12.361 1.00 0.00 C ATOM 491 CD LYS A 33 -4.719 -1.221 -12.588 1.00 0.00 C ATOM 492 CE LYS A 33 -4.487 -1.500 -14.065 1.00 0.00 C ATOM 493 NZ LYS A 33 -5.761 -1.499 -14.836 1.00 0.00 N ATOM 0 H LYS A 33 -2.537 3.073 -11.896 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.156 2.958 -13.075 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.591 1.127 -13.370 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.369 0.961 -11.639 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.729 0.248 -11.394 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.973 0.438 -13.119 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.789 -1.366 -12.039 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.438 -1.937 -12.190 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.813 -0.748 -14.475 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.994 -2.465 -14.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.635 -2.039 -15.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.512 -1.937 -14.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.027 -0.520 -15.065 1.00 0.00 H new ATOM 507 N LYS A 34 -6.755 2.777 -11.175 1.00 0.00 N ATOM 508 CA LYS A 34 -7.704 2.865 -10.071 1.00 0.00 C ATOM 509 C LYS A 34 -7.541 1.684 -9.119 1.00 0.00 C ATOM 510 O LYS A 34 -7.784 0.535 -9.489 1.00 0.00 O ATOM 511 CB LYS A 34 -9.137 2.908 -10.605 1.00 0.00 C ATOM 512 CG LYS A 34 -9.409 1.892 -11.701 1.00 0.00 C ATOM 513 CD LYS A 34 -10.869 1.473 -11.724 1.00 0.00 C ATOM 514 CE LYS A 34 -11.165 0.543 -12.891 1.00 0.00 C ATOM 515 NZ LYS A 34 -12.457 -0.176 -12.714 1.00 0.00 N ATOM 0 H LYS A 34 -7.186 2.742 -12.099 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.500 3.784 -9.522 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.828 2.734 -9.780 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.343 3.907 -10.988 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.136 2.316 -12.667 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.780 1.015 -11.549 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.120 0.975 -10.788 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.501 2.358 -11.794 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.194 1.119 -13.816 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.357 -0.182 -12.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.622 -0.799 -13.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.421 -0.746 -11.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.232 0.514 -12.643 1.00 0.00 H new ATOM 604 N PHE A 41 -2.447 -1.425 -2.567 1.00 0.00 N ATOM 605 CA PHE A 41 -1.490 -2.054 -1.665 1.00 0.00 C ATOM 606 C PHE A 41 -0.492 -1.030 -1.132 1.00 0.00 C ATOM 607 O PHE A 41 -0.450 0.109 -1.594 1.00 0.00 O ATOM 608 CB PHE A 41 -0.747 -3.183 -2.382 1.00 0.00 C ATOM 609 CG PHE A 41 -1.648 -4.283 -2.864 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.305 -5.104 -1.961 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.839 -4.497 -4.220 1.00 0.00 C ATOM 612 CE1 PHE A 41 -3.136 -6.117 -2.402 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.669 -5.508 -4.666 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.317 -6.320 -3.756 1.00 0.00 C ATOM 0 HA PHE A 41 -2.042 -2.470 -0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.206 -2.768 -3.233 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.003 -3.604 -1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.166 -4.951 -0.901 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.333 -3.866 -4.936 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.643 -6.749 -1.688 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.811 -5.663 -5.725 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.964 -7.112 -4.103 1.00 0.00 H new ATOM 624 N GLU A 42 0.309 -1.447 -0.156 1.00 0.00 N ATOM 625 CA GLU A 42 1.306 -0.566 0.441 1.00 0.00 C ATOM 626 C GLU A 42 2.714 -1.117 0.233 1.00 0.00 C ATOM 627 O GLU A 42 2.956 -2.313 0.398 1.00 0.00 O ATOM 628 CB GLU A 42 1.032 -0.388 1.936 1.00 0.00 C ATOM 629 CG GLU A 42 1.482 -1.568 2.781 1.00 0.00 C ATOM 630 CD GLU A 42 1.369 -1.297 4.269 1.00 0.00 C ATOM 631 OE1 GLU A 42 2.214 -0.548 4.802 1.00 0.00 O ATOM 632 OE2 GLU A 42 0.434 -1.834 4.900 1.00 0.00 O ATOM 0 H GLU A 42 0.287 -2.388 0.237 1.00 0.00 H new ATOM 0 HA GLU A 42 1.238 0.404 -0.052 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.538 0.512 2.285 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.036 -0.231 2.085 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.881 -2.441 2.528 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.516 -1.811 2.537 1.00 0.00 H new ATOM 639 N CYS A 43 3.640 -0.236 -0.132 1.00 0.00 N ATOM 640 CA CYS A 43 5.023 -0.633 -0.365 1.00 0.00 C ATOM 641 C CYS A 43 5.936 -0.090 0.731 1.00 0.00 C ATOM 642 O CYS A 43 5.560 0.817 1.474 1.00 0.00 O ATOM 643 CB CYS A 43 5.496 -0.132 -1.731 1.00 0.00 C ATOM 644 SG CYS A 43 7.149 -0.729 -2.210 1.00 0.00 S ATOM 0 H CYS A 43 3.457 0.758 -0.273 1.00 0.00 H new ATOM 0 HA CYS A 43 5.070 -1.722 -0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.776 -0.441 -2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.503 0.958 -1.724 1.00 0.00 H new ATOM 0 HG CYS A 43 7.035 -1.851 -2.857 1.00 0.00 H new ATOM 649 N ARG A 44 7.137 -0.652 0.826 1.00 0.00 N ATOM 650 CA ARG A 44 8.103 -0.226 1.831 1.00 0.00 C ATOM 651 C ARG A 44 8.297 1.287 1.792 1.00 0.00 C ATOM 652 O ARG A 44 8.480 1.927 2.827 1.00 0.00 O ATOM 653 CB ARG A 44 9.443 -0.929 1.611 1.00 0.00 C ATOM 654 CG ARG A 44 9.343 -2.446 1.609 1.00 0.00 C ATOM 655 CD ARG A 44 9.440 -3.012 3.018 1.00 0.00 C ATOM 656 NE ARG A 44 8.134 -3.097 3.665 1.00 0.00 N ATOM 657 CZ ARG A 44 7.871 -3.904 4.687 1.00 0.00 C ATOM 658 NH1 ARG A 44 8.820 -4.690 5.176 1.00 0.00 N ATOM 659 NH2 ARG A 44 6.657 -3.925 5.222 1.00 0.00 N ATOM 0 H ARG A 44 7.464 -1.404 0.219 1.00 0.00 H new ATOM 0 HA ARG A 44 7.714 -0.500 2.812 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.864 -0.600 0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.138 -0.620 2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.398 -2.749 1.158 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.139 -2.864 0.992 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.891 -4.004 2.980 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.101 -2.384 3.616 1.00 0.00 H new ATOM 0 HE ARG A 44 7.382 -2.504 3.313 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.755 -4.676 4.768 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.616 -5.309 5.961 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.925 -3.321 4.849 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.456 -4.545 6.007 1.00 0.00 H new ATOM 673 N CYS A 45 8.257 1.852 0.590 1.00 0.00 N ATOM 674 CA CYS A 45 8.429 3.289 0.414 1.00 0.00 C ATOM 675 C CYS A 45 7.256 4.055 1.019 1.00 0.00 C ATOM 676 O CYS A 45 7.437 5.108 1.628 1.00 0.00 O ATOM 677 CB CYS A 45 8.564 3.629 -1.071 1.00 0.00 C ATOM 678 SG CYS A 45 7.187 3.026 -2.101 1.00 0.00 S ATOM 0 H CYS A 45 8.107 1.336 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 45 9.340 3.587 0.932 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.638 4.711 -1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.496 3.207 -1.446 1.00 0.00 H new ATOM 0 HG CYS A 45 7.308 1.744 -2.280 1.00 0.00 H new ATOM 683 N GLY A 46 6.052 3.518 0.844 1.00 0.00 N ATOM 684 CA GLY A 46 4.868 4.164 1.378 1.00 0.00 C ATOM 685 C GLY A 46 3.977 4.731 0.291 1.00 0.00 C ATOM 686 O GLY A 46 3.221 5.673 0.527 1.00 0.00 O ATOM 0 H GLY A 46 5.876 2.648 0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.301 3.445 1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.168 4.966 2.052 1.00 0.00 H new ATOM 690 N ASN A 47 4.066 4.157 -0.904 1.00 0.00 N ATOM 691 CA ASN A 47 3.263 4.613 -2.033 1.00 0.00 C ATOM 692 C ASN A 47 2.282 3.531 -2.475 1.00 0.00 C ATOM 693 O ASN A 47 2.648 2.364 -2.604 1.00 0.00 O ATOM 694 CB ASN A 47 4.167 5.006 -3.203 1.00 0.00 C ATOM 695 CG ASN A 47 5.027 6.216 -2.889 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.644 7.072 -2.092 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.194 6.291 -3.517 1.00 0.00 N ATOM 0 H ASN A 47 4.686 3.375 -1.116 1.00 0.00 H new ATOM 0 HA ASN A 47 2.694 5.486 -1.713 1.00 0.00 H new ATOM 0 HB2 ASN A 47 4.810 4.164 -3.461 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.553 5.218 -4.078 1.00 0.00 H new ATOM 0 HD21 ASN A 47 6.815 7.082 -3.347 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.470 5.557 -4.170 1.00 0.00 H new ATOM 704 N ASN A 48 1.036 3.929 -2.706 1.00 0.00 N ATOM 705 CA ASN A 48 0.001 2.994 -3.133 1.00 0.00 C ATOM 706 C ASN A 48 0.133 2.680 -4.621 1.00 0.00 C ATOM 707 O ASN A 48 0.056 3.574 -5.464 1.00 0.00 O ATOM 708 CB ASN A 48 -1.387 3.568 -2.842 1.00 0.00 C ATOM 709 CG ASN A 48 -1.886 4.466 -3.958 1.00 0.00 C ATOM 710 OD1 ASN A 48 -1.248 5.461 -4.302 1.00 0.00 O ATOM 711 ND2 ASN A 48 -3.034 4.118 -4.528 1.00 0.00 N ATOM 0 H ASN A 48 0.718 4.893 -2.605 1.00 0.00 H new ATOM 0 HA ASN A 48 0.128 2.069 -2.571 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.092 2.750 -2.695 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.356 4.133 -1.911 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.421 4.684 -5.283 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.529 3.285 -4.211 1.00 0.00 H new ATOM 718 N PHE A 49 0.331 1.405 -4.935 1.00 0.00 N ATOM 719 CA PHE A 49 0.473 0.972 -6.321 1.00 0.00 C ATOM 720 C PHE A 49 -0.574 -0.081 -6.672 1.00 0.00 C ATOM 721 O PHE A 49 -1.274 -0.593 -5.798 1.00 0.00 O ATOM 722 CB PHE A 49 1.877 0.412 -6.561 1.00 0.00 C ATOM 723 CG PHE A 49 2.972 1.403 -6.289 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.061 2.576 -7.022 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.914 1.162 -5.302 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.068 3.490 -6.775 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.922 2.072 -5.049 1.00 0.00 C ATOM 728 CZ PHE A 49 5.000 3.237 -5.787 1.00 0.00 C ATOM 0 H PHE A 49 0.397 0.653 -4.249 1.00 0.00 H new ATOM 0 HA PHE A 49 0.320 1.839 -6.964 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.024 -0.463 -5.927 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.953 0.073 -7.594 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.335 2.778 -7.795 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.860 0.252 -4.723 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.126 4.400 -7.353 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.648 1.873 -4.275 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.788 3.949 -5.592 1.00 0.00 H new ATOM 738 N CYS A 50 -0.676 -0.398 -7.959 1.00 0.00 N ATOM 739 CA CYS A 50 -1.637 -1.388 -8.428 1.00 0.00 C ATOM 740 C CYS A 50 -1.124 -2.804 -8.182 1.00 0.00 C ATOM 741 O CYS A 50 0.030 -3.000 -7.802 1.00 0.00 O ATOM 742 CB CYS A 50 -1.920 -1.189 -9.919 1.00 0.00 C ATOM 743 SG CYS A 50 -0.442 -1.296 -10.977 1.00 0.00 S ATOM 0 H CYS A 50 -0.105 0.017 -8.695 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.562 -1.253 -7.868 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.641 -1.939 -10.244 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.387 -0.214 -10.062 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.390 -0.257 -11.756 1.00 0.00 H new ATOM 748 N ALA A 51 -1.990 -3.788 -8.403 1.00 0.00 N ATOM 749 CA ALA A 51 -1.624 -5.186 -8.207 1.00 0.00 C ATOM 750 C ALA A 51 -0.435 -5.569 -9.081 1.00 0.00 C ATOM 751 O ALA A 51 0.359 -6.438 -8.720 1.00 0.00 O ATOM 752 CB ALA A 51 -2.812 -6.089 -8.504 1.00 0.00 C ATOM 0 H ALA A 51 -2.949 -3.643 -8.718 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.333 -5.317 -7.165 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.525 -7.130 -8.354 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.635 -5.839 -7.834 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.129 -5.946 -9.537 1.00 0.00 H new ATOM 758 N SER A 52 -0.317 -4.915 -10.233 1.00 0.00 N ATOM 759 CA SER A 52 0.773 -5.191 -11.161 1.00 0.00 C ATOM 760 C SER A 52 2.063 -4.520 -10.698 1.00 0.00 C ATOM 761 O SER A 52 3.159 -5.039 -10.916 1.00 0.00 O ATOM 762 CB SER A 52 0.410 -4.709 -12.566 1.00 0.00 C ATOM 763 OG SER A 52 1.269 -5.278 -13.539 1.00 0.00 O ATOM 0 H SER A 52 -0.963 -4.190 -10.545 1.00 0.00 H new ATOM 0 HA SER A 52 0.932 -6.269 -11.185 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.623 -4.974 -12.789 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.476 -3.622 -12.609 1.00 0.00 H new ATOM 0 HG SER A 52 1.015 -4.955 -14.429 1.00 0.00 H new ATOM 769 N HIS A 53 1.924 -3.364 -10.058 1.00 0.00 N ATOM 770 CA HIS A 53 3.078 -2.621 -9.564 1.00 0.00 C ATOM 771 C HIS A 53 3.059 -2.538 -8.040 1.00 0.00 C ATOM 772 O HIS A 53 3.643 -1.629 -7.451 1.00 0.00 O ATOM 773 CB HIS A 53 3.099 -1.214 -10.162 1.00 0.00 C ATOM 774 CG HIS A 53 2.921 -1.192 -11.649 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.357 -0.130 -12.324 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.238 -2.110 -12.592 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.333 -0.397 -13.618 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.863 -1.592 -13.807 1.00 0.00 N ATOM 0 H HIS A 53 1.025 -2.921 -9.869 1.00 0.00 H new ATOM 0 HA HIS A 53 3.979 -3.152 -9.871 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.309 -0.621 -9.701 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.046 -0.735 -9.911 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.700 -3.071 -12.421 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.946 0.252 -14.390 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.975 -2.055 -14.709 1.00 0.00 H new ATOM 786 N ARG A 54 2.383 -3.493 -7.409 1.00 0.00 N ATOM 787 CA ARG A 54 2.286 -3.527 -5.955 1.00 0.00 C ATOM 788 C ARG A 54 3.627 -3.899 -5.329 1.00 0.00 C ATOM 789 O ARG A 54 3.902 -3.560 -4.178 1.00 0.00 O ATOM 790 CB ARG A 54 1.213 -4.525 -5.517 1.00 0.00 C ATOM 791 CG ARG A 54 1.619 -5.978 -5.706 1.00 0.00 C ATOM 792 CD ARG A 54 0.472 -6.923 -5.384 1.00 0.00 C ATOM 793 NE ARG A 54 0.947 -8.246 -4.988 1.00 0.00 N ATOM 794 CZ ARG A 54 0.225 -9.104 -4.276 1.00 0.00 C ATOM 795 NH1 ARG A 54 -0.999 -8.779 -3.884 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.727 -10.289 -3.954 1.00 0.00 N ATOM 0 H ARG A 54 1.895 -4.253 -7.882 1.00 0.00 H new ATOM 0 HA ARG A 54 2.008 -2.531 -5.612 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.979 -4.356 -4.466 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.300 -4.335 -6.082 1.00 0.00 H new ATOM 0 HG2 ARG A 54 1.944 -6.135 -6.735 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.470 -6.205 -5.065 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.132 -6.500 -4.581 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.176 -7.016 -6.255 1.00 0.00 H new ATOM 0 HE ARG A 54 1.885 -8.527 -5.274 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.388 -7.869 -4.129 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.552 -9.439 -3.337 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.669 -10.542 -4.253 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.171 -10.947 -3.407 1.00 0.00 H new ATOM 810 N TYR A 55 4.458 -4.597 -6.095 1.00 0.00 N ATOM 811 CA TYR A 55 5.769 -5.018 -5.615 1.00 0.00 C ATOM 812 C TYR A 55 6.762 -3.860 -5.658 1.00 0.00 C ATOM 813 O TYR A 55 6.565 -2.885 -6.383 1.00 0.00 O ATOM 814 CB TYR A 55 6.293 -6.184 -6.455 1.00 0.00 C ATOM 815 CG TYR A 55 5.228 -7.195 -6.817 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.944 -8.264 -5.976 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.508 -7.082 -8.000 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.973 -9.191 -6.303 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.535 -8.003 -8.334 1.00 0.00 C ATOM 820 CZ TYR A 55 3.271 -9.056 -7.483 1.00 0.00 C ATOM 821 OH TYR A 55 2.303 -9.977 -7.813 1.00 0.00 O ATOM 0 H TYR A 55 4.247 -4.883 -7.051 1.00 0.00 H new ATOM 0 HA TYR A 55 5.661 -5.344 -4.580 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.736 -5.791 -7.370 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.089 -6.688 -5.906 1.00 0.00 H new ATOM 0 HD1 TYR A 55 5.491 -8.372 -5.051 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.713 -6.260 -8.670 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.765 -10.017 -5.639 1.00 0.00 H new ATOM 0 HE2 TYR A 55 2.983 -7.899 -9.257 1.00 0.00 H new ATOM 0 HH TYR A 55 1.903 -9.737 -8.675 1.00 0.00 H new ATOM 831 N ALA A 56 7.829 -3.976 -4.875 1.00 0.00 N ATOM 832 CA ALA A 56 8.855 -2.941 -4.824 1.00 0.00 C ATOM 833 C ALA A 56 9.650 -2.892 -6.124 1.00 0.00 C ATOM 834 O ALA A 56 9.739 -1.847 -6.768 1.00 0.00 O ATOM 835 CB ALA A 56 9.785 -3.178 -3.643 1.00 0.00 C ATOM 0 H ALA A 56 8.006 -4.776 -4.267 1.00 0.00 H new ATOM 0 HA ALA A 56 8.360 -1.979 -4.695 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.546 -2.398 -3.617 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.210 -3.155 -2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.266 -4.151 -3.748 1.00 0.00 H new ATOM 841 N GLU A 57 10.227 -4.028 -6.504 1.00 0.00 N ATOM 842 CA GLU A 57 11.015 -4.112 -7.727 1.00 0.00 C ATOM 843 C GLU A 57 10.152 -3.824 -8.952 1.00 0.00 C ATOM 844 O GLU A 57 10.641 -3.326 -9.966 1.00 0.00 O ATOM 845 CB GLU A 57 11.654 -5.497 -7.854 1.00 0.00 C ATOM 846 CG GLU A 57 10.689 -6.640 -7.588 1.00 0.00 C ATOM 847 CD GLU A 57 10.657 -7.048 -6.128 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.743 -7.199 -5.531 1.00 0.00 O ATOM 849 OE2 GLU A 57 9.546 -7.215 -5.582 1.00 0.00 O ATOM 0 H GLU A 57 10.163 -4.902 -5.982 1.00 0.00 H new ATOM 0 HA GLU A 57 11.802 -3.360 -7.674 1.00 0.00 H new ATOM 0 HB2 GLU A 57 12.066 -5.607 -8.857 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.489 -5.568 -7.157 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.687 -6.345 -7.901 1.00 0.00 H new ATOM 0 HG3 GLU A 57 10.973 -7.499 -8.195 1.00 0.00 H new ATOM 856 N ALA A 58 8.866 -4.142 -8.850 1.00 0.00 N ATOM 857 CA ALA A 58 7.934 -3.917 -9.948 1.00 0.00 C ATOM 858 C ALA A 58 7.936 -2.454 -10.378 1.00 0.00 C ATOM 859 O ALA A 58 7.817 -2.145 -11.564 1.00 0.00 O ATOM 860 CB ALA A 58 6.531 -4.349 -9.547 1.00 0.00 C ATOM 0 H ALA A 58 8.446 -4.556 -8.018 1.00 0.00 H new ATOM 0 HA ALA A 58 8.259 -4.519 -10.797 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.846 -4.175 -10.377 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.535 -5.410 -9.296 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.206 -3.772 -8.681 1.00 0.00 H new ATOM 866 N HIS A 59 8.071 -1.556 -9.407 1.00 0.00 N ATOM 867 CA HIS A 59 8.088 -0.125 -9.686 1.00 0.00 C ATOM 868 C HIS A 59 9.414 0.496 -9.258 1.00 0.00 C ATOM 869 O HIS A 59 9.454 1.627 -8.774 1.00 0.00 O ATOM 870 CB HIS A 59 6.931 0.570 -8.968 1.00 0.00 C ATOM 871 CG HIS A 59 7.011 0.480 -7.475 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.240 -0.387 -6.730 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.780 1.154 -6.587 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.529 -0.242 -5.450 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.461 0.687 -5.336 1.00 0.00 N ATOM 0 H HIS A 59 8.170 -1.794 -8.420 1.00 0.00 H new ATOM 0 HA HIS A 59 7.973 0.012 -10.761 1.00 0.00 H new ATOM 0 HB2 HIS A 59 6.912 1.620 -9.260 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.991 0.129 -9.300 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.553 -1.039 -7.109 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.508 1.917 -6.820 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.080 -0.790 -4.635 1.00 0.00 H new ATOM 883 N GLY A 60 10.498 -0.252 -9.438 1.00 0.00 N ATOM 884 CA GLY A 60 11.811 0.242 -9.064 1.00 0.00 C ATOM 885 C GLY A 60 11.795 0.993 -7.748 1.00 0.00 C ATOM 886 O GLY A 60 12.182 2.160 -7.685 1.00 0.00 O ATOM 0 H GLY A 60 10.491 -1.191 -9.836 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.504 -0.596 -8.992 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.186 0.899 -9.849 1.00 0.00 H new ATOM 890 N CYS A 61 11.343 0.324 -6.692 1.00 0.00 N ATOM 891 CA CYS A 61 11.275 0.935 -5.370 1.00 0.00 C ATOM 892 C CYS A 61 12.620 1.543 -4.982 1.00 0.00 C ATOM 893 O CYS A 61 13.674 1.043 -5.373 1.00 0.00 O ATOM 894 CB CYS A 61 10.851 -0.100 -4.327 1.00 0.00 C ATOM 895 SG CYS A 61 10.326 0.617 -2.738 1.00 0.00 S ATOM 0 H CYS A 61 11.018 -0.642 -6.727 1.00 0.00 H new ATOM 0 HA CYS A 61 10.532 1.732 -5.404 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.033 -0.695 -4.733 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.683 -0.782 -4.149 1.00 0.00 H new ATOM 0 HG CYS A 61 9.147 0.165 -2.426 1.00 0.00 H new ATOM 900 N ASN A 62 12.574 2.624 -4.211 1.00 0.00 N ATOM 901 CA ASN A 62 13.789 3.300 -3.769 1.00 0.00 C ATOM 902 C ASN A 62 13.827 3.413 -2.248 1.00 0.00 C ATOM 903 O ASN A 62 14.290 4.414 -1.701 1.00 0.00 O ATOM 904 CB ASN A 62 13.879 4.692 -4.398 1.00 0.00 C ATOM 905 CG ASN A 62 15.312 5.163 -4.557 1.00 0.00 C ATOM 906 OD1 ASN A 62 15.737 6.123 -3.915 1.00 0.00 O ATOM 907 ND2 ASN A 62 16.065 4.486 -5.417 1.00 0.00 N ATOM 0 H ASN A 62 11.709 3.051 -3.879 1.00 0.00 H new ATOM 0 HA ASN A 62 14.644 2.706 -4.092 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.393 4.679 -5.374 1.00 0.00 H new ATOM 0 HB3 ASN A 62 13.332 5.403 -3.779 1.00 0.00 H new ATOM 0 HD21 ASN A 62 17.037 4.756 -5.566 1.00 0.00 H new ATOM 0 HD22 ASN A 62 15.671 3.696 -5.928 1.00 0.00 H new