USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 464 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 131:sc= 0.0784 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00508) USER MOD Single : A 20 SER OG : rot 70:sc= 0.515 USER MOD Single : A 22 TYR OH : rot 15:sc= -0.257 USER MOD Single : A 23 TYR OH : rot 135:sc= 0.707 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -176:sc=-0.00425 (180deg=-0.0255) USER MOD Single : A 28 LYS NZ :NH3+ 158:sc= 1.01 (180deg=0.815) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot -154:sc= 1.24 USER MOD Single : A 36 SER OG : rot -75:sc= 0.887 USER MOD Single : A 41 ASN : amide:sc= -1.58 K(o=-1.6,f=-9.9!) USER MOD Single : A 43 ASN : amide:sc= 2.62 K(o=2.6,f=-6.3!) USER MOD Single : A 46 LYS NZ :NH3+ -150:sc= -0.101 (180deg=-1.18) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.0993 USER MOD Single : A 54 THR OG1 : rot 167:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.221 -7.494 9.604 1.00 1.78 N ATOM 2 CA ALA A 1 8.456 -6.871 8.512 1.00 0.95 C ATOM 3 C ALA A 1 7.947 -7.968 7.586 1.00 0.95 C ATOM 4 O ALA A 1 8.684 -8.926 7.366 1.00 1.82 O ATOM 5 CB ALA A 1 9.331 -5.888 7.728 1.00 1.22 C ATOM 0 H1 ALA A 1 10.134 -7.007 9.710 1.00 1.78 H new ATOM 0 H2 ALA A 1 8.683 -7.419 10.491 1.00 1.78 H new ATOM 0 H3 ALA A 1 9.387 -8.497 9.383 1.00 1.78 H new ATOM 0 HA ALA A 1 7.617 -6.315 8.931 1.00 0.95 H new ATOM 0 HB1 ALA A 1 8.745 -5.439 6.926 1.00 1.22 H new ATOM 0 HB2 ALA A 1 9.689 -5.106 8.397 1.00 1.22 H new ATOM 0 HB3 ALA A 1 10.183 -6.419 7.302 1.00 1.22 H new ATOM 11 N ALA A 2 6.718 -7.858 7.078 1.00 0.52 N ATOM 12 CA ALA A 2 6.169 -8.839 6.150 1.00 0.53 C ATOM 13 C ALA A 2 6.911 -8.789 4.811 1.00 0.48 C ATOM 14 O ALA A 2 7.207 -7.709 4.314 1.00 0.65 O ATOM 15 CB ALA A 2 4.679 -8.566 5.941 1.00 0.67 C ATOM 0 H ALA A 2 6.082 -7.091 7.298 1.00 0.52 H new ATOM 0 HA ALA A 2 6.297 -9.836 6.572 1.00 0.53 H new ATOM 0 HB1 ALA A 2 4.269 -9.300 5.247 1.00 0.67 H new ATOM 0 HB2 ALA A 2 4.158 -8.639 6.896 1.00 0.67 H new ATOM 0 HB3 ALA A 2 4.547 -7.565 5.531 1.00 0.67 H new ATOM 21 N LYS A 3 7.188 -9.947 4.208 1.00 0.62 N ATOM 22 CA LYS A 3 7.933 -10.072 2.954 1.00 0.61 C ATOM 23 C LYS A 3 7.459 -9.068 1.893 1.00 0.52 C ATOM 24 O LYS A 3 8.247 -8.305 1.335 1.00 0.55 O ATOM 25 CB LYS A 3 7.813 -11.527 2.450 1.00 0.81 C ATOM 26 CG LYS A 3 9.159 -12.232 2.236 1.00 0.89 C ATOM 27 CD LYS A 3 9.743 -11.953 0.843 1.00 1.79 C ATOM 28 CE LYS A 3 11.040 -12.759 0.656 1.00 2.74 C ATOM 29 NZ LYS A 3 11.499 -12.776 -0.748 1.00 4.23 N ATOM 0 H LYS A 3 6.893 -10.846 4.588 1.00 0.62 H new ATOM 0 HA LYS A 3 8.980 -9.835 3.142 1.00 0.61 H new ATOM 0 HB2 LYS A 3 7.225 -12.101 3.167 1.00 0.81 H new ATOM 0 HB3 LYS A 3 7.261 -11.530 1.510 1.00 0.81 H new ATOM 0 HG2 LYS A 3 9.866 -11.902 2.997 1.00 0.89 H new ATOM 0 HG3 LYS A 3 9.030 -13.306 2.366 1.00 0.89 H new ATOM 0 HD2 LYS A 3 9.020 -12.224 0.074 1.00 1.79 H new ATOM 0 HD3 LYS A 3 9.945 -10.888 0.729 1.00 1.79 H new ATOM 0 HE2 LYS A 3 11.822 -12.334 1.285 1.00 2.74 H new ATOM 0 HE3 LYS A 3 10.880 -13.783 0.995 1.00 2.74 H new ATOM 0 HZ1 LYS A 3 12.375 -13.331 -0.820 1.00 4.23 H new ATOM 0 HZ2 LYS A 3 10.766 -13.206 -1.348 1.00 4.23 H new ATOM 0 HZ3 LYS A 3 11.679 -11.802 -1.066 1.00 4.23 H new ATOM 43 N TYR A 4 6.155 -9.073 1.626 1.00 0.47 N ATOM 44 CA TYR A 4 5.528 -8.245 0.614 1.00 0.49 C ATOM 45 C TYR A 4 5.523 -6.757 0.952 1.00 0.36 C ATOM 46 O TYR A 4 5.267 -5.935 0.074 1.00 0.44 O ATOM 47 CB TYR A 4 4.108 -8.752 0.411 1.00 0.60 C ATOM 48 CG TYR A 4 3.238 -8.746 1.651 1.00 0.47 C ATOM 49 CD1 TYR A 4 2.629 -7.551 2.073 1.00 0.51 C ATOM 50 CD2 TYR A 4 2.995 -9.942 2.354 1.00 0.55 C ATOM 51 CE1 TYR A 4 1.809 -7.551 3.210 1.00 0.57 C ATOM 52 CE2 TYR A 4 2.157 -9.940 3.481 1.00 0.46 C ATOM 53 CZ TYR A 4 1.557 -8.742 3.907 1.00 0.42 C ATOM 54 OH TYR A 4 0.742 -8.730 4.997 1.00 0.53 O ATOM 0 H TYR A 4 5.494 -9.670 2.123 1.00 0.47 H new ATOM 0 HA TYR A 4 6.115 -8.328 -0.301 1.00 0.49 H new ATOM 0 HB2 TYR A 4 3.627 -8.142 -0.354 1.00 0.60 H new ATOM 0 HB3 TYR A 4 4.154 -9.770 0.024 1.00 0.60 H new ATOM 0 HD1 TYR A 4 2.792 -6.636 1.523 1.00 0.51 H new ATOM 0 HD2 TYR A 4 3.454 -10.863 2.026 1.00 0.55 H new ATOM 0 HE1 TYR A 4 1.368 -6.627 3.552 1.00 0.57 H new ATOM 0 HE2 TYR A 4 1.974 -10.858 4.020 1.00 0.46 H new ATOM 0 HH TYR A 4 0.672 -9.636 5.363 1.00 0.53 H new ATOM 64 N CYS A 5 5.808 -6.400 2.206 1.00 0.25 N ATOM 65 CA CYS A 5 5.925 -5.001 2.625 1.00 0.31 C ATOM 66 C CYS A 5 6.879 -4.220 1.717 1.00 0.40 C ATOM 67 O CYS A 5 6.725 -3.023 1.498 1.00 0.61 O ATOM 68 CB CYS A 5 6.426 -4.921 4.066 1.00 0.28 C ATOM 69 SG CYS A 5 6.527 -3.228 4.657 1.00 0.65 S ATOM 0 H CYS A 5 5.964 -7.071 2.959 1.00 0.25 H new ATOM 0 HA CYS A 5 4.933 -4.554 2.552 1.00 0.31 H new ATOM 0 HB2 CYS A 5 5.759 -5.490 4.713 1.00 0.28 H new ATOM 0 HB3 CYS A 5 7.409 -5.387 4.133 1.00 0.28 H new ATOM 74 N LYS A 6 7.873 -4.931 1.182 1.00 0.29 N ATOM 75 CA LYS A 6 8.885 -4.419 0.288 1.00 0.29 C ATOM 76 C LYS A 6 8.328 -3.964 -1.068 1.00 0.27 C ATOM 77 O LYS A 6 9.018 -3.253 -1.799 1.00 0.33 O ATOM 78 CB LYS A 6 9.961 -5.505 0.181 1.00 0.35 C ATOM 79 CG LYS A 6 11.197 -5.014 -0.567 1.00 1.49 C ATOM 80 CD LYS A 6 12.431 -5.790 -0.088 1.00 1.76 C ATOM 81 CE LYS A 6 13.721 -5.363 -0.803 1.00 3.28 C ATOM 82 NZ LYS A 6 13.740 -5.750 -2.229 1.00 4.61 N ATOM 0 H LYS A 6 7.990 -5.925 1.376 1.00 0.29 H new ATOM 0 HA LYS A 6 9.317 -3.502 0.688 1.00 0.29 H new ATOM 0 HB2 LYS A 6 10.248 -5.831 1.181 1.00 0.35 H new ATOM 0 HB3 LYS A 6 9.549 -6.374 -0.331 1.00 0.35 H new ATOM 0 HG2 LYS A 6 11.063 -5.151 -1.640 1.00 1.49 H new ATOM 0 HG3 LYS A 6 11.337 -3.947 -0.397 1.00 1.49 H new ATOM 0 HD2 LYS A 6 12.551 -5.644 0.985 1.00 1.76 H new ATOM 0 HD3 LYS A 6 12.268 -6.856 -0.249 1.00 1.76 H new ATOM 0 HE2 LYS A 6 13.835 -4.282 -0.723 1.00 3.28 H new ATOM 0 HE3 LYS A 6 14.576 -5.812 -0.298 1.00 3.28 H new ATOM 0 HZ1 LYS A 6 14.633 -5.437 -2.662 1.00 4.61 H new ATOM 0 HZ2 LYS A 6 13.660 -6.784 -2.309 1.00 4.61 H new ATOM 0 HZ3 LYS A 6 12.941 -5.302 -2.721 1.00 4.61 H new ATOM 96 N LEU A 7 7.113 -4.379 -1.435 1.00 0.28 N ATOM 97 CA LEU A 7 6.533 -4.045 -2.727 1.00 0.34 C ATOM 98 C LEU A 7 6.153 -2.552 -2.784 1.00 0.44 C ATOM 99 O LEU A 7 5.615 -2.029 -1.809 1.00 0.51 O ATOM 100 CB LEU A 7 5.328 -4.954 -2.996 1.00 0.37 C ATOM 101 CG LEU A 7 5.728 -6.434 -3.142 1.00 0.36 C ATOM 102 CD1 LEU A 7 4.547 -7.380 -2.906 1.00 0.51 C ATOM 103 CD2 LEU A 7 6.246 -6.710 -4.555 1.00 0.46 C ATOM 0 H LEU A 7 6.511 -4.953 -0.845 1.00 0.28 H new ATOM 0 HA LEU A 7 7.270 -4.215 -3.512 1.00 0.34 H new ATOM 0 HB2 LEU A 7 4.612 -4.853 -2.181 1.00 0.37 H new ATOM 0 HB3 LEU A 7 4.825 -4.625 -3.905 1.00 0.37 H new ATOM 0 HG LEU A 7 6.498 -6.615 -2.392 1.00 0.36 H new ATOM 0 HD11 LEU A 7 4.879 -8.412 -3.020 1.00 0.51 H new ATOM 0 HD12 LEU A 7 4.159 -7.233 -1.898 1.00 0.51 H new ATOM 0 HD13 LEU A 7 3.761 -7.169 -3.632 1.00 0.51 H new ATOM 0 HD21 LEU A 7 6.524 -7.760 -4.642 1.00 0.46 H new ATOM 0 HD22 LEU A 7 5.465 -6.481 -5.280 1.00 0.46 H new ATOM 0 HD23 LEU A 7 7.118 -6.086 -4.751 1.00 0.46 H new ATOM 115 N PRO A 8 6.443 -1.852 -3.899 1.00 0.47 N ATOM 116 CA PRO A 8 6.393 -0.393 -3.993 1.00 0.46 C ATOM 117 C PRO A 8 4.970 0.165 -4.145 1.00 0.43 C ATOM 118 O PRO A 8 3.982 -0.558 -3.999 1.00 0.45 O ATOM 119 CB PRO A 8 7.277 -0.065 -5.207 1.00 0.50 C ATOM 120 CG PRO A 8 7.056 -1.267 -6.121 1.00 0.52 C ATOM 121 CD PRO A 8 7.013 -2.415 -5.116 1.00 0.45 C ATOM 0 HA PRO A 8 6.746 0.076 -3.075 1.00 0.46 H new ATOM 0 HB2 PRO A 8 6.977 0.867 -5.685 1.00 0.50 H new ATOM 0 HB3 PRO A 8 8.325 0.043 -4.927 1.00 0.50 H new ATOM 0 HG2 PRO A 8 6.129 -1.185 -6.689 1.00 0.52 H new ATOM 0 HG3 PRO A 8 7.863 -1.386 -6.844 1.00 0.52 H new ATOM 0 HD2 PRO A 8 6.405 -3.239 -5.489 1.00 0.45 H new ATOM 0 HD3 PRO A 8 8.011 -2.813 -4.933 1.00 0.45 H new ATOM 129 N LEU A 9 4.880 1.473 -4.444 1.00 0.45 N ATOM 130 CA LEU A 9 3.627 2.209 -4.599 1.00 0.38 C ATOM 131 C LEU A 9 2.833 1.686 -5.786 1.00 0.56 C ATOM 132 O LEU A 9 2.881 2.221 -6.894 1.00 1.15 O ATOM 133 CB LEU A 9 3.881 3.714 -4.741 1.00 0.32 C ATOM 134 CG LEU A 9 2.576 4.520 -4.918 1.00 0.32 C ATOM 135 CD1 LEU A 9 1.426 4.073 -4.003 1.00 0.33 C ATOM 136 CD2 LEU A 9 2.852 6.012 -4.705 1.00 0.39 C ATOM 0 H LEU A 9 5.704 2.057 -4.587 1.00 0.45 H new ATOM 0 HA LEU A 9 3.037 2.051 -3.696 1.00 0.38 H new ATOM 0 HB2 LEU A 9 4.410 4.075 -3.859 1.00 0.32 H new ATOM 0 HB3 LEU A 9 4.532 3.890 -5.597 1.00 0.32 H new ATOM 0 HG LEU A 9 2.244 4.327 -5.938 1.00 0.32 H new ATOM 0 HD11 LEU A 9 0.549 4.691 -4.193 1.00 0.33 H new ATOM 0 HD12 LEU A 9 1.185 3.029 -4.205 1.00 0.33 H new ATOM 0 HD13 LEU A 9 1.727 4.181 -2.961 1.00 0.33 H new ATOM 0 HD21 LEU A 9 1.927 6.575 -4.831 1.00 0.39 H new ATOM 0 HD22 LEU A 9 3.239 6.170 -3.698 1.00 0.39 H new ATOM 0 HD23 LEU A 9 3.587 6.354 -5.434 1.00 0.39 H new ATOM 148 N ARG A 10 2.082 0.626 -5.537 1.00 0.45 N ATOM 149 CA ARG A 10 1.387 -0.080 -6.578 1.00 0.46 C ATOM 150 C ARG A 10 -0.039 0.437 -6.682 1.00 0.42 C ATOM 151 O ARG A 10 -0.986 -0.228 -6.271 1.00 0.43 O ATOM 152 CB ARG A 10 1.495 -1.568 -6.266 1.00 0.52 C ATOM 153 CG ARG A 10 1.008 -2.469 -7.405 1.00 0.54 C ATOM 154 CD ARG A 10 1.813 -2.327 -8.703 1.00 0.70 C ATOM 155 NE ARG A 10 1.286 -3.257 -9.707 1.00 1.43 N ATOM 156 CZ ARG A 10 1.732 -3.411 -10.959 1.00 1.70 C ATOM 157 NH1 ARG A 10 2.774 -2.695 -11.395 1.00 1.99 N ATOM 158 NH2 ARG A 10 1.108 -4.282 -11.757 1.00 2.71 N ATOM 0 H ARG A 10 1.943 0.238 -4.604 1.00 0.45 H new ATOM 0 HA ARG A 10 1.825 0.086 -7.562 1.00 0.46 H new ATOM 0 HB2 ARG A 10 2.534 -1.809 -6.042 1.00 0.52 H new ATOM 0 HB3 ARG A 10 0.916 -1.786 -5.368 1.00 0.52 H new ATOM 0 HG2 ARG A 10 1.050 -3.507 -7.076 1.00 0.54 H new ATOM 0 HG3 ARG A 10 -0.038 -2.242 -7.612 1.00 0.54 H new ATOM 0 HD2 ARG A 10 1.752 -1.303 -9.072 1.00 0.70 H new ATOM 0 HD3 ARG A 10 2.866 -2.536 -8.515 1.00 0.70 H new ATOM 0 HE ARG A 10 0.502 -3.844 -9.423 1.00 1.43 H new ATOM 0 HH11 ARG A 10 3.231 -2.029 -10.772 1.00 1.99 H new ATOM 0 HH12 ARG A 10 3.111 -2.815 -12.350 1.00 1.99 H new ATOM 0 HH21 ARG A 10 0.310 -4.812 -11.408 1.00 2.71 H new ATOM 0 HH22 ARG A 10 1.430 -4.417 -12.716 1.00 2.71 H new ATOM 172 N ILE A 11 -0.179 1.621 -7.280 1.00 0.44 N ATOM 173 CA ILE A 11 -1.481 2.147 -7.674 1.00 0.33 C ATOM 174 C ILE A 11 -2.165 1.148 -8.613 1.00 0.25 C ATOM 175 O ILE A 11 -3.380 0.964 -8.554 1.00 0.28 O ATOM 176 CB ILE A 11 -1.342 3.544 -8.311 1.00 0.34 C ATOM 177 CG1 ILE A 11 -0.574 4.467 -7.347 1.00 0.52 C ATOM 178 CG2 ILE A 11 -2.741 4.093 -8.631 1.00 0.31 C ATOM 179 CD1 ILE A 11 -0.564 5.942 -7.746 1.00 1.40 C ATOM 0 H ILE A 11 0.603 2.237 -7.502 1.00 0.44 H new ATOM 0 HA ILE A 11 -2.108 2.271 -6.791 1.00 0.33 H new ATOM 0 HB ILE A 11 -0.779 3.487 -9.243 1.00 0.34 H new ATOM 0 HG12 ILE A 11 -1.012 4.377 -6.353 1.00 0.52 H new ATOM 0 HG13 ILE A 11 0.456 4.117 -7.274 1.00 0.52 H new ATOM 0 HG21 ILE A 11 -2.650 5.081 -9.082 1.00 0.31 H new ATOM 0 HG22 ILE A 11 -3.245 3.422 -9.327 1.00 0.31 H new ATOM 0 HG23 ILE A 11 -3.322 4.166 -7.712 1.00 0.31 H new ATOM 0 HD11 ILE A 11 -0.001 6.514 -7.009 1.00 1.40 H new ATOM 0 HD12 ILE A 11 -0.097 6.051 -8.725 1.00 1.40 H new ATOM 0 HD13 ILE A 11 -1.588 6.314 -7.789 1.00 1.40 H new ATOM 191 N GLY A 12 -1.372 0.490 -9.462 1.00 0.39 N ATOM 192 CA GLY A 12 -1.856 -0.431 -10.471 1.00 0.44 C ATOM 193 C GLY A 12 -2.293 0.349 -11.710 1.00 0.51 C ATOM 194 O GLY A 12 -2.351 1.579 -11.684 1.00 0.72 O ATOM 0 H GLY A 12 -0.357 0.590 -9.460 1.00 0.39 H new ATOM 0 HA2 GLY A 12 -1.073 -1.142 -10.734 1.00 0.44 H new ATOM 0 HA3 GLY A 12 -2.693 -1.009 -10.079 1.00 0.44 H new ATOM 198 N PRO A 13 -2.549 -0.349 -12.822 1.00 0.52 N ATOM 199 CA PRO A 13 -2.752 0.282 -14.111 1.00 0.64 C ATOM 200 C PRO A 13 -4.092 1.019 -14.218 1.00 0.81 C ATOM 201 O PRO A 13 -4.223 1.891 -15.077 1.00 1.48 O ATOM 202 CB PRO A 13 -2.630 -0.852 -15.136 1.00 0.74 C ATOM 203 CG PRO A 13 -3.031 -2.100 -14.347 1.00 0.81 C ATOM 204 CD PRO A 13 -2.496 -1.795 -12.949 1.00 0.60 C ATOM 0 HA PRO A 13 -2.013 1.065 -14.281 1.00 0.64 H new ATOM 0 HB2 PRO A 13 -3.286 -0.691 -15.991 1.00 0.74 H new ATOM 0 HB3 PRO A 13 -1.615 -0.933 -15.524 1.00 0.74 H new ATOM 0 HG2 PRO A 13 -4.111 -2.249 -14.345 1.00 0.81 H new ATOM 0 HG3 PRO A 13 -2.586 -3.004 -14.763 1.00 0.81 H new ATOM 0 HD2 PRO A 13 -3.101 -2.279 -12.183 1.00 0.60 H new ATOM 0 HD3 PRO A 13 -1.477 -2.163 -12.830 1.00 0.60 H new ATOM 212 N CYS A 14 -5.110 0.663 -13.420 1.00 0.49 N ATOM 213 CA CYS A 14 -6.454 1.118 -13.723 1.00 0.60 C ATOM 214 C CYS A 14 -6.632 2.574 -13.316 1.00 0.72 C ATOM 215 O CYS A 14 -5.855 3.129 -12.541 1.00 0.95 O ATOM 216 CB CYS A 14 -7.466 0.201 -13.046 1.00 0.62 C ATOM 217 SG CYS A 14 -8.073 -1.158 -14.074 1.00 1.10 S ATOM 0 H CYS A 14 -5.024 0.080 -12.588 1.00 0.49 H new ATOM 0 HA CYS A 14 -6.624 1.070 -14.799 1.00 0.60 H new ATOM 0 HB2 CYS A 14 -7.011 -0.218 -12.148 1.00 0.62 H new ATOM 0 HB3 CYS A 14 -8.317 0.800 -12.722 1.00 0.62 H new ATOM 222 N LYS A 15 -7.684 3.194 -13.846 1.00 0.92 N ATOM 223 CA LYS A 15 -7.876 4.639 -13.762 1.00 1.17 C ATOM 224 C LYS A 15 -8.860 5.001 -12.645 1.00 1.16 C ATOM 225 O LYS A 15 -9.295 6.145 -12.539 1.00 1.94 O ATOM 226 CB LYS A 15 -8.283 5.172 -15.146 1.00 1.47 C ATOM 227 CG LYS A 15 -7.867 6.634 -15.386 1.00 3.16 C ATOM 228 CD LYS A 15 -6.502 6.790 -16.085 1.00 4.30 C ATOM 229 CE LYS A 15 -5.321 6.211 -15.287 1.00 5.58 C ATOM 230 NZ LYS A 15 -4.018 6.489 -15.929 1.00 7.02 N ATOM 0 H LYS A 15 -8.428 2.708 -14.346 1.00 0.92 H new ATOM 0 HA LYS A 15 -6.942 5.129 -13.487 1.00 1.17 H new ATOM 0 HB2 LYS A 15 -7.834 4.544 -15.915 1.00 1.47 H new ATOM 0 HB3 LYS A 15 -9.364 5.087 -15.256 1.00 1.47 H new ATOM 0 HG2 LYS A 15 -8.631 7.124 -15.990 1.00 3.16 H new ATOM 0 HG3 LYS A 15 -7.835 7.154 -14.429 1.00 3.16 H new ATOM 0 HD2 LYS A 15 -6.545 6.300 -17.058 1.00 4.30 H new ATOM 0 HD3 LYS A 15 -6.319 7.849 -16.269 1.00 4.30 H new ATOM 0 HE2 LYS A 15 -5.325 6.631 -14.281 1.00 5.58 H new ATOM 0 HE3 LYS A 15 -5.449 5.134 -15.183 1.00 5.58 H new ATOM 0 HZ1 LYS A 15 -3.254 6.079 -15.355 1.00 7.02 H new ATOM 0 HZ2 LYS A 15 -4.002 6.066 -16.879 1.00 7.02 H new ATOM 0 HZ3 LYS A 15 -3.881 7.517 -16.005 1.00 7.02 H new ATOM 244 N ARG A 16 -9.166 4.027 -11.786 1.00 0.58 N ATOM 245 CA ARG A 16 -9.947 4.212 -10.579 1.00 0.51 C ATOM 246 C ARG A 16 -9.122 4.930 -9.508 1.00 0.46 C ATOM 247 O ARG A 16 -7.948 5.256 -9.704 1.00 0.55 O ATOM 248 CB ARG A 16 -10.425 2.839 -10.090 1.00 0.59 C ATOM 249 CG ARG A 16 -11.444 2.233 -11.055 1.00 0.98 C ATOM 250 CD ARG A 16 -11.851 0.822 -10.613 1.00 2.05 C ATOM 251 NE ARG A 16 -12.742 0.869 -9.443 1.00 2.19 N ATOM 252 CZ ARG A 16 -13.405 -0.184 -8.935 1.00 3.30 C ATOM 253 NH1 ARG A 16 -13.186 -1.407 -9.430 1.00 4.22 N ATOM 254 NH2 ARG A 16 -14.288 -0.004 -7.947 1.00 4.13 N ATOM 0 H ARG A 16 -8.865 3.062 -11.922 1.00 0.58 H new ATOM 0 HA ARG A 16 -10.814 4.838 -10.789 1.00 0.51 H new ATOM 0 HB2 ARG A 16 -9.572 2.168 -9.990 1.00 0.59 H new ATOM 0 HB3 ARG A 16 -10.871 2.937 -9.100 1.00 0.59 H new ATOM 0 HG2 ARG A 16 -12.327 2.871 -11.105 1.00 0.98 H new ATOM 0 HG3 ARG A 16 -11.021 2.195 -12.059 1.00 0.98 H new ATOM 0 HD2 ARG A 16 -12.352 0.311 -11.435 1.00 2.05 H new ATOM 0 HD3 ARG A 16 -10.960 0.242 -10.372 1.00 2.05 H new ATOM 0 HE ARG A 16 -12.866 1.770 -8.982 1.00 2.19 H new ATOM 0 HH11 ARG A 16 -12.518 -1.538 -10.190 1.00 4.22 H new ATOM 0 HH12 ARG A 16 -13.687 -2.209 -9.048 1.00 4.22 H new ATOM 0 HH21 ARG A 16 -14.458 0.932 -7.579 1.00 4.13 H new ATOM 0 HH22 ARG A 16 -14.791 -0.803 -7.561 1.00 4.13 H new ATOM 268 N LYS A 17 -9.789 5.202 -8.389 1.00 0.43 N ATOM 269 CA LYS A 17 -9.266 5.867 -7.206 1.00 0.47 C ATOM 270 C LYS A 17 -9.953 5.228 -5.999 1.00 0.51 C ATOM 271 O LYS A 17 -11.178 5.295 -5.900 1.00 0.85 O ATOM 272 CB LYS A 17 -9.587 7.371 -7.268 1.00 0.69 C ATOM 273 CG LYS A 17 -8.773 8.156 -8.307 1.00 1.63 C ATOM 274 CD LYS A 17 -7.303 8.265 -7.875 1.00 2.88 C ATOM 275 CE LYS A 17 -6.450 9.112 -8.822 1.00 4.15 C ATOM 276 NZ LYS A 17 -6.341 8.485 -10.152 1.00 5.58 N ATOM 0 H LYS A 17 -10.771 4.946 -8.281 1.00 0.43 H new ATOM 0 HA LYS A 17 -8.184 5.759 -7.138 1.00 0.47 H new ATOM 0 HB2 LYS A 17 -10.647 7.494 -7.488 1.00 0.69 H new ATOM 0 HB3 LYS A 17 -9.413 7.807 -6.284 1.00 0.69 H new ATOM 0 HG2 LYS A 17 -8.837 7.661 -9.276 1.00 1.63 H new ATOM 0 HG3 LYS A 17 -9.196 9.153 -8.430 1.00 1.63 H new ATOM 0 HD2 LYS A 17 -7.257 8.695 -6.875 1.00 2.88 H new ATOM 0 HD3 LYS A 17 -6.876 7.264 -7.811 1.00 2.88 H new ATOM 0 HE2 LYS A 17 -6.889 10.105 -8.921 1.00 4.15 H new ATOM 0 HE3 LYS A 17 -5.455 9.245 -8.398 1.00 4.15 H new ATOM 0 HZ1 LYS A 17 -5.729 9.066 -10.760 1.00 5.58 H new ATOM 0 HZ2 LYS A 17 -5.931 7.534 -10.055 1.00 5.58 H new ATOM 0 HZ3 LYS A 17 -7.286 8.412 -10.580 1.00 5.58 H new ATOM 290 N ILE A 18 -9.188 4.560 -5.134 1.00 0.32 N ATOM 291 CA ILE A 18 -9.640 3.984 -3.878 1.00 0.34 C ATOM 292 C ILE A 18 -8.633 4.394 -2.789 1.00 0.25 C ATOM 293 O ILE A 18 -7.541 3.817 -2.734 1.00 0.28 O ATOM 294 CB ILE A 18 -9.753 2.451 -4.010 1.00 0.44 C ATOM 295 CG1 ILE A 18 -10.719 2.077 -5.152 1.00 0.56 C ATOM 296 CG2 ILE A 18 -10.233 1.851 -2.678 1.00 0.52 C ATOM 297 CD1 ILE A 18 -10.867 0.566 -5.349 1.00 0.78 C ATOM 0 H ILE A 18 -8.194 4.402 -5.302 1.00 0.32 H new ATOM 0 HA ILE A 18 -10.630 4.352 -3.610 1.00 0.34 H new ATOM 0 HB ILE A 18 -8.772 2.042 -4.249 1.00 0.44 H new ATOM 0 HG12 ILE A 18 -11.699 2.507 -4.945 1.00 0.56 H new ATOM 0 HG13 ILE A 18 -10.364 2.524 -6.080 1.00 0.56 H new ATOM 0 HG21 ILE A 18 -10.312 0.768 -2.774 1.00 0.52 H new ATOM 0 HG22 ILE A 18 -9.519 2.094 -1.891 1.00 0.52 H new ATOM 0 HG23 ILE A 18 -11.209 2.265 -2.423 1.00 0.52 H new ATOM 0 HD11 ILE A 18 -11.560 0.372 -6.167 1.00 0.78 H new ATOM 0 HD12 ILE A 18 -9.895 0.133 -5.586 1.00 0.78 H new ATOM 0 HD13 ILE A 18 -11.251 0.116 -4.434 1.00 0.78 H new ATOM 309 N PRO A 19 -8.968 5.354 -1.906 1.00 0.30 N ATOM 310 CA PRO A 19 -8.040 5.844 -0.902 1.00 0.38 C ATOM 311 C PRO A 19 -7.678 4.713 0.060 1.00 0.42 C ATOM 312 O PRO A 19 -8.564 4.075 0.628 1.00 0.61 O ATOM 313 CB PRO A 19 -8.740 7.017 -0.211 1.00 0.64 C ATOM 314 CG PRO A 19 -10.224 6.726 -0.426 1.00 0.64 C ATOM 315 CD PRO A 19 -10.245 6.042 -1.795 1.00 0.47 C ATOM 0 HA PRO A 19 -7.097 6.185 -1.329 1.00 0.38 H new ATOM 0 HB2 PRO A 19 -8.490 7.065 0.849 1.00 0.64 H new ATOM 0 HB3 PRO A 19 -8.451 7.972 -0.650 1.00 0.64 H new ATOM 0 HG2 PRO A 19 -10.626 6.080 0.354 1.00 0.64 H new ATOM 0 HG3 PRO A 19 -10.819 7.639 -0.422 1.00 0.64 H new ATOM 0 HD2 PRO A 19 -11.076 5.341 -1.871 1.00 0.47 H new ATOM 0 HD3 PRO A 19 -10.369 6.771 -2.596 1.00 0.47 H new ATOM 323 N SER A 20 -6.382 4.434 0.200 1.00 0.36 N ATOM 324 CA SER A 20 -5.848 3.337 0.992 1.00 0.38 C ATOM 325 C SER A 20 -4.519 3.772 1.616 1.00 0.31 C ATOM 326 O SER A 20 -4.046 4.883 1.381 1.00 0.28 O ATOM 327 CB SER A 20 -5.644 2.106 0.094 1.00 0.40 C ATOM 328 OG SER A 20 -6.797 1.818 -0.667 1.00 0.48 O ATOM 0 H SER A 20 -5.654 4.987 -0.252 1.00 0.36 H new ATOM 0 HA SER A 20 -6.546 3.075 1.787 1.00 0.38 H new ATOM 0 HB2 SER A 20 -4.801 2.279 -0.575 1.00 0.40 H new ATOM 0 HB3 SER A 20 -5.390 1.244 0.711 1.00 0.40 H new ATOM 0 HG SER A 20 -6.924 2.514 -1.345 1.00 0.48 H new ATOM 334 N PHE A 21 -3.904 2.867 2.376 1.00 0.32 N ATOM 335 CA PHE A 21 -2.571 2.998 2.949 1.00 0.27 C ATOM 336 C PHE A 21 -1.715 1.831 2.474 1.00 0.28 C ATOM 337 O PHE A 21 -2.230 0.727 2.298 1.00 0.32 O ATOM 338 CB PHE A 21 -2.625 3.002 4.482 1.00 0.27 C ATOM 339 CG PHE A 21 -3.353 4.180 5.093 1.00 0.27 C ATOM 340 CD1 PHE A 21 -4.753 4.141 5.231 1.00 0.33 C ATOM 341 CD2 PHE A 21 -2.641 5.320 5.508 1.00 0.26 C ATOM 342 CE1 PHE A 21 -5.436 5.227 5.800 1.00 0.41 C ATOM 343 CE2 PHE A 21 -3.324 6.407 6.078 1.00 0.31 C ATOM 344 CZ PHE A 21 -4.721 6.360 6.228 1.00 0.39 C ATOM 0 H PHE A 21 -4.346 1.980 2.619 1.00 0.32 H new ATOM 0 HA PHE A 21 -2.140 3.945 2.623 1.00 0.27 H new ATOM 0 HB2 PHE A 21 -3.107 2.083 4.816 1.00 0.27 H new ATOM 0 HB3 PHE A 21 -1.605 2.985 4.867 1.00 0.27 H new ATOM 0 HD1 PHE A 21 -5.303 3.273 4.898 1.00 0.33 H new ATOM 0 HD2 PHE A 21 -1.568 5.359 5.388 1.00 0.26 H new ATOM 0 HE1 PHE A 21 -6.510 5.193 5.909 1.00 0.41 H new ATOM 0 HE2 PHE A 21 -2.776 7.279 6.401 1.00 0.31 H new ATOM 0 HZ PHE A 21 -5.245 7.194 6.672 1.00 0.39 H new ATOM 354 N TYR A 22 -0.423 2.067 2.255 1.00 0.27 N ATOM 355 CA TYR A 22 0.561 1.059 1.921 1.00 0.29 C ATOM 356 C TYR A 22 1.843 1.411 2.670 1.00 0.27 C ATOM 357 O TYR A 22 1.946 2.510 3.219 1.00 0.29 O ATOM 358 CB TYR A 22 0.792 1.038 0.405 1.00 0.33 C ATOM 359 CG TYR A 22 1.755 2.074 -0.127 1.00 0.32 C ATOM 360 CD1 TYR A 22 1.453 3.441 0.003 1.00 0.35 C ATOM 361 CD2 TYR A 22 2.961 1.672 -0.732 1.00 0.38 C ATOM 362 CE1 TYR A 22 2.355 4.403 -0.466 1.00 0.41 C ATOM 363 CE2 TYR A 22 3.850 2.638 -1.227 1.00 0.45 C ATOM 364 CZ TYR A 22 3.526 3.998 -1.125 1.00 0.45 C ATOM 365 OH TYR A 22 4.364 4.949 -1.623 1.00 0.57 O ATOM 0 H TYR A 22 -0.025 3.005 2.309 1.00 0.27 H new ATOM 0 HA TYR A 22 0.222 0.065 2.212 1.00 0.29 H new ATOM 0 HB2 TYR A 22 1.159 0.050 0.126 1.00 0.33 H new ATOM 0 HB3 TYR A 22 -0.169 1.173 -0.092 1.00 0.33 H new ATOM 0 HD1 TYR A 22 0.526 3.748 0.464 1.00 0.35 H new ATOM 0 HD2 TYR A 22 3.201 0.622 -0.815 1.00 0.38 H new ATOM 0 HE1 TYR A 22 2.151 5.454 -0.321 1.00 0.41 H new ATOM 0 HE2 TYR A 22 4.780 2.335 -1.685 1.00 0.45 H new ATOM 0 HH TYR A 22 4.136 5.821 -1.237 1.00 0.57 H new ATOM 375 N TYR A 23 2.824 0.512 2.661 1.00 0.26 N ATOM 376 CA TYR A 23 4.138 0.788 3.218 1.00 0.25 C ATOM 377 C TYR A 23 5.087 1.171 2.092 1.00 0.31 C ATOM 378 O TYR A 23 5.417 0.331 1.255 1.00 0.36 O ATOM 379 CB TYR A 23 4.655 -0.416 4.001 1.00 0.24 C ATOM 380 CG TYR A 23 5.894 -0.092 4.812 1.00 0.28 C ATOM 381 CD1 TYR A 23 7.165 -0.238 4.220 1.00 0.33 C ATOM 382 CD2 TYR A 23 5.806 0.218 6.179 1.00 0.40 C ATOM 383 CE1 TYR A 23 8.315 -0.242 5.025 1.00 0.41 C ATOM 384 CE2 TYR A 23 6.970 0.359 6.952 1.00 0.48 C ATOM 385 CZ TYR A 23 8.221 0.064 6.389 1.00 0.48 C ATOM 386 OH TYR A 23 9.360 0.201 7.121 1.00 0.69 O ATOM 0 H TYR A 23 2.727 -0.424 2.268 1.00 0.26 H new ATOM 0 HA TYR A 23 4.071 1.621 3.918 1.00 0.25 H new ATOM 0 HB2 TYR A 23 3.871 -0.775 4.668 1.00 0.24 H new ATOM 0 HB3 TYR A 23 4.880 -1.227 3.308 1.00 0.24 H new ATOM 0 HD1 TYR A 23 7.254 -0.347 3.149 1.00 0.33 H new ATOM 0 HD2 TYR A 23 4.837 0.349 6.638 1.00 0.40 H new ATOM 0 HE1 TYR A 23 9.275 -0.482 4.592 1.00 0.41 H new ATOM 0 HE2 TYR A 23 6.902 0.693 7.977 1.00 0.48 H new ATOM 0 HH TYR A 23 9.289 0.995 7.692 1.00 0.69 H new ATOM 396 N LYS A 24 5.547 2.423 2.061 1.00 0.34 N ATOM 397 CA LYS A 24 6.502 2.838 1.049 1.00 0.44 C ATOM 398 C LYS A 24 7.882 2.359 1.474 1.00 0.44 C ATOM 399 O LYS A 24 8.622 3.126 2.080 1.00 0.53 O ATOM 400 CB LYS A 24 6.443 4.360 0.866 1.00 0.52 C ATOM 401 CG LYS A 24 7.245 4.821 -0.360 1.00 0.74 C ATOM 402 CD LYS A 24 7.095 6.334 -0.576 1.00 1.26 C ATOM 403 CE LYS A 24 7.692 6.763 -1.925 1.00 1.35 C ATOM 404 NZ LYS A 24 7.490 8.206 -2.186 1.00 2.10 N ATOM 0 H LYS A 24 5.274 3.154 2.718 1.00 0.34 H new ATOM 0 HA LYS A 24 6.264 2.396 0.081 1.00 0.44 H new ATOM 0 HB2 LYS A 24 5.404 4.673 0.759 1.00 0.52 H new ATOM 0 HB3 LYS A 24 6.832 4.848 1.759 1.00 0.52 H new ATOM 0 HG2 LYS A 24 8.298 4.571 -0.226 1.00 0.74 H new ATOM 0 HG3 LYS A 24 6.901 4.287 -1.246 1.00 0.74 H new ATOM 0 HD2 LYS A 24 6.040 6.607 -0.539 1.00 1.26 H new ATOM 0 HD3 LYS A 24 7.592 6.871 0.232 1.00 1.26 H new ATOM 0 HE2 LYS A 24 8.758 6.538 -1.938 1.00 1.35 H new ATOM 0 HE3 LYS A 24 7.234 6.182 -2.726 1.00 1.35 H new ATOM 0 HZ1 LYS A 24 7.907 8.454 -3.106 1.00 2.10 H new ATOM 0 HZ2 LYS A 24 6.472 8.417 -2.200 1.00 2.10 H new ATOM 0 HZ3 LYS A 24 7.949 8.762 -1.436 1.00 2.10 H new ATOM 418 N TRP A 25 8.253 1.122 1.138 1.00 0.47 N ATOM 419 CA TRP A 25 9.543 0.546 1.520 1.00 0.47 C ATOM 420 C TRP A 25 10.720 1.452 1.156 1.00 0.50 C ATOM 421 O TRP A 25 11.699 1.532 1.891 1.00 0.52 O ATOM 422 CB TRP A 25 9.704 -0.848 0.908 1.00 0.55 C ATOM 423 CG TRP A 25 10.943 -1.581 1.338 1.00 0.58 C ATOM 424 CD1 TRP A 25 12.160 -1.455 0.769 1.00 0.72 C ATOM 425 CD2 TRP A 25 11.113 -2.548 2.422 1.00 0.60 C ATOM 426 NE1 TRP A 25 13.076 -2.238 1.439 1.00 0.77 N ATOM 427 CE2 TRP A 25 12.483 -2.941 2.467 1.00 0.73 C ATOM 428 CE3 TRP A 25 10.243 -3.159 3.349 1.00 0.62 C ATOM 429 CZ2 TRP A 25 12.970 -3.865 3.404 1.00 0.88 C ATOM 430 CZ3 TRP A 25 10.717 -4.092 4.288 1.00 0.81 C ATOM 431 CH2 TRP A 25 12.079 -4.439 4.324 1.00 0.93 C ATOM 0 H TRP A 25 7.666 0.491 0.592 1.00 0.47 H new ATOM 0 HA TRP A 25 9.551 0.455 2.606 1.00 0.47 H new ATOM 0 HB2 TRP A 25 8.833 -1.448 1.171 1.00 0.55 H new ATOM 0 HB3 TRP A 25 9.711 -0.755 -0.178 1.00 0.55 H new ATOM 0 HD1 TRP A 25 12.384 -0.833 -0.085 1.00 0.72 H new ATOM 0 HE1 TRP A 25 14.067 -2.291 1.204 1.00 0.77 H new ATOM 0 HE3 TRP A 25 9.193 -2.905 3.337 1.00 0.62 H new ATOM 0 HZ2 TRP A 25 14.017 -4.131 3.417 1.00 0.88 H new ATOM 0 HZ3 TRP A 25 10.030 -4.546 4.987 1.00 0.81 H new ATOM 0 HH2 TRP A 25 12.439 -5.145 5.058 1.00 0.93 H new ATOM 442 N LYS A 26 10.609 2.157 0.027 1.00 0.55 N ATOM 443 CA LYS A 26 11.600 3.125 -0.416 1.00 0.64 C ATOM 444 C LYS A 26 11.902 4.165 0.680 1.00 0.57 C ATOM 445 O LYS A 26 13.042 4.599 0.820 1.00 0.67 O ATOM 446 CB LYS A 26 11.092 3.768 -1.719 1.00 0.79 C ATOM 447 CG LYS A 26 12.206 4.451 -2.531 1.00 1.03 C ATOM 448 CD LYS A 26 13.074 3.475 -3.350 1.00 1.68 C ATOM 449 CE LYS A 26 12.614 3.291 -4.808 1.00 2.69 C ATOM 450 NZ LYS A 26 11.296 2.634 -4.926 1.00 4.45 N ATOM 0 H LYS A 26 9.816 2.066 -0.609 1.00 0.55 H new ATOM 0 HA LYS A 26 12.550 2.628 -0.613 1.00 0.64 H new ATOM 0 HB2 LYS A 26 10.620 3.002 -2.334 1.00 0.79 H new ATOM 0 HB3 LYS A 26 10.324 4.503 -1.479 1.00 0.79 H new ATOM 0 HG2 LYS A 26 11.755 5.176 -3.208 1.00 1.03 H new ATOM 0 HG3 LYS A 26 12.849 5.008 -1.849 1.00 1.03 H new ATOM 0 HD2 LYS A 26 14.103 3.833 -3.348 1.00 1.68 H new ATOM 0 HD3 LYS A 26 13.074 2.504 -2.855 1.00 1.68 H new ATOM 0 HE2 LYS A 26 12.571 4.266 -5.294 1.00 2.69 H new ATOM 0 HE3 LYS A 26 13.356 2.700 -5.344 1.00 2.69 H new ATOM 0 HZ1 LYS A 26 11.074 2.478 -5.930 1.00 4.45 H new ATOM 0 HZ2 LYS A 26 11.318 1.720 -4.431 1.00 4.45 H new ATOM 0 HZ3 LYS A 26 10.566 3.241 -4.500 1.00 4.45 H new ATOM 464 N ALA A 27 10.882 4.567 1.448 1.00 0.54 N ATOM 465 CA ALA A 27 10.993 5.505 2.562 1.00 0.55 C ATOM 466 C ALA A 27 11.180 4.768 3.893 1.00 0.55 C ATOM 467 O ALA A 27 11.981 5.197 4.723 1.00 0.88 O ATOM 468 CB ALA A 27 9.734 6.373 2.605 1.00 0.49 C ATOM 0 H ALA A 27 9.928 4.236 1.303 1.00 0.54 H new ATOM 0 HA ALA A 27 11.871 6.133 2.411 1.00 0.55 H new ATOM 0 HB1 ALA A 27 9.806 7.078 3.434 1.00 0.49 H new ATOM 0 HB2 ALA A 27 9.639 6.923 1.669 1.00 0.49 H new ATOM 0 HB3 ALA A 27 8.859 5.738 2.744 1.00 0.49 H new ATOM 474 N LYS A 28 10.455 3.658 4.069 1.00 0.52 N ATOM 475 CA LYS A 28 10.421 2.732 5.196 1.00 0.47 C ATOM 476 C LYS A 28 9.329 3.091 6.219 1.00 0.33 C ATOM 477 O LYS A 28 9.524 2.881 7.416 1.00 0.47 O ATOM 478 CB LYS A 28 11.805 2.506 5.831 1.00 0.66 C ATOM 479 CG LYS A 28 12.838 2.034 4.793 1.00 1.22 C ATOM 480 CD LYS A 28 14.275 2.067 5.330 1.00 1.70 C ATOM 481 CE LYS A 28 14.999 3.395 5.048 1.00 3.44 C ATOM 482 NZ LYS A 28 14.382 4.554 5.723 1.00 4.70 N ATOM 0 H LYS A 28 9.807 3.357 3.341 1.00 0.52 H new ATOM 0 HA LYS A 28 10.135 1.763 4.786 1.00 0.47 H new ATOM 0 HB2 LYS A 28 12.149 3.432 6.292 1.00 0.66 H new ATOM 0 HB3 LYS A 28 11.724 1.765 6.626 1.00 0.66 H new ATOM 0 HG2 LYS A 28 12.595 1.019 4.480 1.00 1.22 H new ATOM 0 HG3 LYS A 28 12.771 2.665 3.907 1.00 1.22 H new ATOM 0 HD2 LYS A 28 14.258 1.892 6.406 1.00 1.70 H new ATOM 0 HD3 LYS A 28 14.842 1.250 4.883 1.00 1.70 H new ATOM 0 HE2 LYS A 28 16.038 3.309 5.367 1.00 3.44 H new ATOM 0 HE3 LYS A 28 15.009 3.573 3.973 1.00 3.44 H new ATOM 0 HZ1 LYS A 28 15.083 5.317 5.813 1.00 4.70 H new ATOM 0 HZ2 LYS A 28 13.573 4.891 5.164 1.00 4.70 H new ATOM 0 HZ3 LYS A 28 14.055 4.271 6.669 1.00 4.70 H new ATOM 496 N GLN A 29 8.157 3.556 5.765 1.00 0.33 N ATOM 497 CA GLN A 29 7.010 3.837 6.632 1.00 0.25 C ATOM 498 C GLN A 29 5.680 3.631 5.900 1.00 0.21 C ATOM 499 O GLN A 29 5.646 3.526 4.672 1.00 0.22 O ATOM 500 CB GLN A 29 7.085 5.265 7.196 1.00 0.37 C ATOM 501 CG GLN A 29 7.999 5.365 8.424 1.00 1.77 C ATOM 502 CD GLN A 29 7.675 6.615 9.234 1.00 1.94 C ATOM 503 OE1 GLN A 29 7.160 6.527 10.343 1.00 2.78 O ATOM 504 NE2 GLN A 29 7.937 7.791 8.674 1.00 1.56 N ATOM 0 H GLN A 29 7.980 3.748 4.779 1.00 0.33 H new ATOM 0 HA GLN A 29 7.053 3.128 7.459 1.00 0.25 H new ATOM 0 HB2 GLN A 29 7.448 5.940 6.421 1.00 0.37 H new ATOM 0 HB3 GLN A 29 6.083 5.599 7.465 1.00 0.37 H new ATOM 0 HG2 GLN A 29 7.877 4.479 9.048 1.00 1.77 H new ATOM 0 HG3 GLN A 29 9.042 5.391 8.107 1.00 1.77 H new ATOM 0 HE21 GLN A 29 8.366 7.831 7.750 1.00 1.56 H new ATOM 0 HE22 GLN A 29 7.709 8.653 9.169 1.00 1.56 H new ATOM 513 N CYS A 30 4.595 3.590 6.686 1.00 0.22 N ATOM 514 CA CYS A 30 3.220 3.493 6.209 1.00 0.24 C ATOM 515 C CYS A 30 2.734 4.870 5.785 1.00 0.28 C ATOM 516 O CYS A 30 2.931 5.825 6.531 1.00 0.31 O ATOM 517 CB CYS A 30 2.319 2.965 7.324 1.00 0.29 C ATOM 518 SG CYS A 30 2.653 1.277 7.842 1.00 0.31 S ATOM 0 H CYS A 30 4.659 3.625 7.703 1.00 0.22 H new ATOM 0 HA CYS A 30 3.184 2.810 5.360 1.00 0.24 H new ATOM 0 HB2 CYS A 30 2.417 3.620 8.190 1.00 0.29 H new ATOM 0 HB3 CYS A 30 1.283 3.028 6.993 1.00 0.29 H new ATOM 523 N LEU A 31 2.099 4.969 4.615 1.00 0.29 N ATOM 524 CA LEU A 31 1.695 6.223 3.989 1.00 0.28 C ATOM 525 C LEU A 31 0.352 6.009 3.285 1.00 0.24 C ATOM 526 O LEU A 31 0.086 4.889 2.840 1.00 0.29 O ATOM 527 CB LEU A 31 2.722 6.654 2.927 1.00 0.29 C ATOM 528 CG LEU A 31 4.171 6.845 3.403 1.00 0.32 C ATOM 529 CD1 LEU A 31 5.014 7.268 2.195 1.00 0.40 C ATOM 530 CD2 LEU A 31 4.338 7.931 4.469 1.00 0.33 C ATOM 0 H LEU A 31 1.845 4.150 4.062 1.00 0.29 H new ATOM 0 HA LEU A 31 1.623 6.991 4.759 1.00 0.28 H new ATOM 0 HB2 LEU A 31 2.721 5.909 2.131 1.00 0.29 H new ATOM 0 HB3 LEU A 31 2.383 7.591 2.487 1.00 0.29 H new ATOM 0 HG LEU A 31 4.483 5.898 3.844 1.00 0.32 H new ATOM 0 HD11 LEU A 31 6.049 7.411 2.506 1.00 0.40 H new ATOM 0 HD12 LEU A 31 4.968 6.493 1.430 1.00 0.40 H new ATOM 0 HD13 LEU A 31 4.625 8.202 1.789 1.00 0.40 H new ATOM 0 HD21 LEU A 31 5.388 8.004 4.752 1.00 0.33 H new ATOM 0 HD22 LEU A 31 4.002 8.888 4.069 1.00 0.33 H new ATOM 0 HD23 LEU A 31 3.743 7.675 5.346 1.00 0.33 H new ATOM 542 N PRO A 32 -0.486 7.052 3.168 1.00 0.21 N ATOM 543 CA PRO A 32 -1.708 7.011 2.379 1.00 0.20 C ATOM 544 C PRO A 32 -1.385 7.053 0.880 1.00 0.23 C ATOM 545 O PRO A 32 -0.289 7.452 0.485 1.00 0.34 O ATOM 546 CB PRO A 32 -2.498 8.251 2.805 1.00 0.25 C ATOM 547 CG PRO A 32 -1.396 9.254 3.144 1.00 0.33 C ATOM 548 CD PRO A 32 -0.305 8.374 3.755 1.00 0.25 C ATOM 0 HA PRO A 32 -2.274 6.094 2.545 1.00 0.20 H new ATOM 0 HB2 PRO A 32 -3.143 8.614 2.005 1.00 0.25 H new ATOM 0 HB3 PRO A 32 -3.138 8.048 3.664 1.00 0.25 H new ATOM 0 HG2 PRO A 32 -1.041 9.779 2.257 1.00 0.33 H new ATOM 0 HG3 PRO A 32 -1.743 10.012 3.846 1.00 0.33 H new ATOM 0 HD2 PRO A 32 0.686 8.769 3.532 1.00 0.25 H new ATOM 0 HD3 PRO A 32 -0.396 8.336 4.841 1.00 0.25 H new ATOM 556 N PHE A 33 -2.353 6.667 0.044 1.00 0.21 N ATOM 557 CA PHE A 33 -2.322 6.801 -1.407 1.00 0.25 C ATOM 558 C PHE A 33 -3.727 6.521 -1.939 1.00 0.20 C ATOM 559 O PHE A 33 -4.608 6.156 -1.163 1.00 0.25 O ATOM 560 CB PHE A 33 -1.302 5.844 -2.048 1.00 0.30 C ATOM 561 CG PHE A 33 -1.708 4.378 -2.089 1.00 0.31 C ATOM 562 CD1 PHE A 33 -1.950 3.687 -0.890 1.00 0.36 C ATOM 563 CD2 PHE A 33 -1.779 3.689 -3.315 1.00 0.50 C ATOM 564 CE1 PHE A 33 -2.263 2.323 -0.922 1.00 0.53 C ATOM 565 CE2 PHE A 33 -1.993 2.301 -3.336 1.00 0.60 C ATOM 566 CZ PHE A 33 -2.227 1.620 -2.131 1.00 0.60 C ATOM 0 H PHE A 33 -3.214 6.235 0.379 1.00 0.21 H new ATOM 0 HA PHE A 33 -2.009 7.812 -1.667 1.00 0.25 H new ATOM 0 HB2 PHE A 33 -1.110 6.177 -3.068 1.00 0.30 H new ATOM 0 HB3 PHE A 33 -0.362 5.926 -1.503 1.00 0.30 H new ATOM 0 HD1 PHE A 33 -1.895 4.207 0.055 1.00 0.36 H new ATOM 0 HD2 PHE A 33 -1.668 4.230 -4.243 1.00 0.50 H new ATOM 0 HE1 PHE A 33 -2.533 1.811 -0.010 1.00 0.53 H new ATOM 0 HE2 PHE A 33 -1.978 1.762 -4.272 1.00 0.60 H new ATOM 0 HZ PHE A 33 -2.380 0.551 -2.137 1.00 0.60 H new ATOM 576 N ASP A 34 -3.920 6.642 -3.255 1.00 0.22 N ATOM 577 CA ASP A 34 -5.082 6.102 -3.940 1.00 0.26 C ATOM 578 C ASP A 34 -4.615 4.863 -4.686 1.00 0.34 C ATOM 579 O ASP A 34 -3.697 4.959 -5.498 1.00 0.48 O ATOM 580 CB ASP A 34 -5.644 7.120 -4.943 1.00 0.34 C ATOM 581 CG ASP A 34 -6.928 7.757 -4.446 1.00 0.68 C ATOM 582 OD1 ASP A 34 -7.889 6.985 -4.246 1.00 1.98 O ATOM 583 OD2 ASP A 34 -6.945 9.001 -4.350 1.00 1.57 O ATOM 0 H ASP A 34 -3.266 7.122 -3.873 1.00 0.22 H new ATOM 0 HA ASP A 34 -5.870 5.869 -3.224 1.00 0.26 H new ATOM 0 HB2 ASP A 34 -4.901 7.896 -5.126 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -5.830 6.625 -5.896 1.00 0.34 H new ATOM 588 N TYR A 35 -5.244 3.717 -4.434 1.00 0.30 N ATOM 589 CA TYR A 35 -5.096 2.545 -5.279 1.00 0.30 C ATOM 590 C TYR A 35 -6.074 2.675 -6.441 1.00 0.29 C ATOM 591 O TYR A 35 -7.038 3.432 -6.352 1.00 0.40 O ATOM 592 CB TYR A 35 -5.378 1.294 -4.447 1.00 0.31 C ATOM 593 CG TYR A 35 -5.332 -0.039 -5.185 1.00 0.30 C ATOM 594 CD1 TYR A 35 -4.254 -0.382 -6.019 1.00 0.34 C ATOM 595 CD2 TYR A 35 -6.293 -1.017 -4.889 1.00 0.39 C ATOM 596 CE1 TYR A 35 -4.254 -1.610 -6.711 1.00 0.35 C ATOM 597 CE2 TYR A 35 -6.292 -2.252 -5.559 1.00 0.36 C ATOM 598 CZ TYR A 35 -5.299 -2.528 -6.514 1.00 0.35 C ATOM 599 OH TYR A 35 -5.282 -3.747 -7.129 1.00 0.52 O ATOM 0 H TYR A 35 -5.868 3.580 -3.639 1.00 0.30 H new ATOM 0 HA TYR A 35 -4.084 2.464 -5.676 1.00 0.30 H new ATOM 0 HB2 TYR A 35 -4.656 1.257 -3.631 1.00 0.31 H new ATOM 0 HB3 TYR A 35 -6.364 1.400 -3.995 1.00 0.31 H new ATOM 0 HD1 TYR A 35 -3.422 0.298 -6.130 1.00 0.34 H new ATOM 0 HD2 TYR A 35 -7.043 -0.818 -4.137 1.00 0.39 H new ATOM 0 HE1 TYR A 35 -3.450 -1.845 -7.393 1.00 0.35 H new ATOM 0 HE2 TYR A 35 -7.052 -2.987 -5.341 1.00 0.36 H new ATOM 0 HH TYR A 35 -6.200 -4.075 -7.231 1.00 0.52 H new ATOM 609 N SER A 36 -5.853 1.931 -7.526 1.00 0.29 N ATOM 610 CA SER A 36 -6.839 1.849 -8.585 1.00 0.37 C ATOM 611 C SER A 36 -7.910 0.835 -8.179 1.00 0.47 C ATOM 612 O SER A 36 -9.065 1.173 -7.938 1.00 0.85 O ATOM 613 CB SER A 36 -6.162 1.503 -9.917 1.00 0.40 C ATOM 614 OG SER A 36 -5.593 0.202 -9.927 1.00 0.38 O ATOM 0 H SER A 36 -5.007 1.385 -7.687 1.00 0.29 H new ATOM 0 HA SER A 36 -7.327 2.812 -8.733 1.00 0.37 H new ATOM 0 HB2 SER A 36 -6.894 1.580 -10.721 1.00 0.40 H new ATOM 0 HB3 SER A 36 -5.383 2.236 -10.124 1.00 0.40 H new ATOM 0 HG SER A 36 -4.762 0.204 -9.407 1.00 0.38 H new ATOM 620 N GLY A 37 -7.508 -0.432 -8.135 1.00 0.48 N ATOM 621 CA GLY A 37 -8.399 -1.571 -8.013 1.00 0.56 C ATOM 622 C GLY A 37 -7.750 -2.770 -8.694 1.00 0.59 C ATOM 623 O GLY A 37 -7.765 -3.880 -8.162 1.00 1.02 O ATOM 0 H GLY A 37 -6.524 -0.697 -8.185 1.00 0.48 H new ATOM 0 HA2 GLY A 37 -8.591 -1.790 -6.963 1.00 0.56 H new ATOM 0 HA3 GLY A 37 -9.362 -1.349 -8.474 1.00 0.56 H new ATOM 627 N CYS A 38 -7.133 -2.536 -9.852 1.00 0.46 N ATOM 628 CA CYS A 38 -6.581 -3.572 -10.713 1.00 0.52 C ATOM 629 C CYS A 38 -5.087 -3.733 -10.428 1.00 0.49 C ATOM 630 O CYS A 38 -4.413 -2.761 -10.097 1.00 0.99 O ATOM 631 CB CYS A 38 -6.775 -3.155 -12.176 1.00 0.97 C ATOM 632 SG CYS A 38 -8.446 -2.608 -12.632 1.00 1.08 S ATOM 0 H CYS A 38 -7.002 -1.595 -10.223 1.00 0.46 H new ATOM 0 HA CYS A 38 -7.088 -4.518 -10.523 1.00 0.52 H new ATOM 0 HB2 CYS A 38 -6.076 -2.349 -12.399 1.00 0.97 H new ATOM 0 HB3 CYS A 38 -6.503 -3.997 -12.812 1.00 0.97 H new ATOM 637 N GLY A 39 -4.554 -4.942 -10.611 1.00 0.50 N ATOM 638 CA GLY A 39 -3.118 -5.184 -10.717 1.00 0.57 C ATOM 639 C GLY A 39 -2.286 -4.777 -9.498 1.00 0.74 C ATOM 640 O GLY A 39 -1.087 -4.523 -9.650 1.00 1.47 O ATOM 0 H GLY A 39 -5.116 -5.790 -10.690 1.00 0.50 H new ATOM 0 HA2 GLY A 39 -2.960 -6.246 -10.904 1.00 0.57 H new ATOM 0 HA3 GLY A 39 -2.741 -4.647 -11.587 1.00 0.57 H new ATOM 644 N GLY A 40 -2.893 -4.732 -8.307 1.00 0.59 N ATOM 645 CA GLY A 40 -2.203 -4.467 -7.053 1.00 0.66 C ATOM 646 C GLY A 40 -1.267 -5.605 -6.642 1.00 0.75 C ATOM 647 O GLY A 40 -1.110 -6.598 -7.348 1.00 1.29 O ATOM 0 H GLY A 40 -3.895 -4.882 -8.192 1.00 0.59 H new ATOM 0 HA2 GLY A 40 -1.628 -3.546 -7.147 1.00 0.66 H new ATOM 0 HA3 GLY A 40 -2.939 -4.305 -6.265 1.00 0.66 H new ATOM 651 N ASN A 41 -0.663 -5.448 -5.464 1.00 0.55 N ATOM 652 CA ASN A 41 0.199 -6.420 -4.793 1.00 0.53 C ATOM 653 C ASN A 41 -0.410 -6.727 -3.415 1.00 0.57 C ATOM 654 O ASN A 41 -1.599 -6.471 -3.231 1.00 0.83 O ATOM 655 CB ASN A 41 1.613 -5.828 -4.721 1.00 0.44 C ATOM 656 CG ASN A 41 1.650 -4.462 -4.042 1.00 0.37 C ATOM 657 OD1 ASN A 41 0.775 -4.137 -3.245 1.00 0.43 O ATOM 658 ND2 ASN A 41 2.639 -3.641 -4.372 1.00 0.38 N ATOM 0 H ASN A 41 -0.768 -4.590 -4.922 1.00 0.55 H new ATOM 0 HA ASN A 41 0.270 -7.365 -5.331 1.00 0.53 H new ATOM 0 HB2 ASN A 41 2.262 -6.515 -4.179 1.00 0.44 H new ATOM 0 HB3 ASN A 41 2.016 -5.738 -5.730 1.00 0.44 H new ATOM 0 HD21 ASN A 41 2.687 -2.709 -3.960 1.00 0.38 H new ATOM 0 HD22 ASN A 41 3.351 -3.942 -5.038 1.00 0.38 H new ATOM 665 N ALA A 42 0.351 -7.181 -2.413 1.00 0.42 N ATOM 666 CA ALA A 42 -0.191 -7.377 -1.057 1.00 0.34 C ATOM 667 C ALA A 42 -0.044 -6.144 -0.161 1.00 0.30 C ATOM 668 O ALA A 42 -0.528 -6.136 0.967 1.00 0.46 O ATOM 669 CB ALA A 42 0.434 -8.627 -0.430 1.00 0.48 C ATOM 0 H ALA A 42 1.338 -7.419 -2.511 1.00 0.42 H new ATOM 0 HA ALA A 42 -1.267 -7.528 -1.148 1.00 0.34 H new ATOM 0 HB1 ALA A 42 0.032 -8.771 0.573 1.00 0.48 H new ATOM 0 HB2 ALA A 42 0.200 -9.497 -1.043 1.00 0.48 H new ATOM 0 HB3 ALA A 42 1.516 -8.504 -0.373 1.00 0.48 H new ATOM 675 N ASN A 43 0.567 -5.072 -0.665 1.00 0.34 N ATOM 676 CA ASN A 43 0.706 -3.828 0.067 1.00 0.55 C ATOM 677 C ASN A 43 -0.579 -3.011 -0.134 1.00 0.70 C ATOM 678 O ASN A 43 -0.653 -2.155 -1.017 1.00 1.05 O ATOM 679 CB ASN A 43 1.991 -3.117 -0.407 1.00 0.61 C ATOM 680 CG ASN A 43 2.661 -2.270 0.662 1.00 0.56 C ATOM 681 OD1 ASN A 43 2.083 -2.003 1.712 1.00 0.58 O ATOM 682 ND2 ASN A 43 3.880 -1.811 0.388 1.00 0.54 N ATOM 0 H ASN A 43 0.979 -5.049 -1.598 1.00 0.34 H new ATOM 0 HA ASN A 43 0.820 -3.981 1.140 1.00 0.55 H new ATOM 0 HB2 ASN A 43 2.700 -3.867 -0.759 1.00 0.61 H new ATOM 0 HB3 ASN A 43 1.749 -2.482 -1.260 1.00 0.61 H new ATOM 0 HD21 ASN A 43 4.364 -1.217 1.061 1.00 0.54 H new ATOM 0 HD22 ASN A 43 4.330 -2.053 -0.495 1.00 0.54 H new ATOM 689 N ARG A 44 -1.653 -3.338 0.591 1.00 0.58 N ATOM 690 CA ARG A 44 -2.804 -2.439 0.761 1.00 0.54 C ATOM 691 C ARG A 44 -3.395 -2.620 2.161 1.00 0.39 C ATOM 692 O ARG A 44 -3.589 -3.753 2.594 1.00 0.50 O ATOM 693 CB ARG A 44 -3.923 -2.720 -0.261 1.00 0.97 C ATOM 694 CG ARG A 44 -4.305 -1.547 -1.182 1.00 0.55 C ATOM 695 CD ARG A 44 -3.689 -1.592 -2.583 1.00 0.57 C ATOM 696 NE ARG A 44 -4.008 -2.815 -3.324 1.00 0.93 N ATOM 697 CZ ARG A 44 -3.252 -3.915 -3.321 1.00 2.41 C ATOM 698 NH1 ARG A 44 -2.052 -3.910 -2.737 1.00 4.05 N ATOM 699 NH2 ARG A 44 -3.700 -5.036 -3.890 1.00 3.08 N ATOM 0 H ARG A 44 -1.751 -4.230 1.076 1.00 0.58 H new ATOM 0 HA ARG A 44 -2.437 -1.424 0.609 1.00 0.54 H new ATOM 0 HB2 ARG A 44 -3.616 -3.560 -0.884 1.00 0.97 H new ATOM 0 HB3 ARG A 44 -4.814 -3.034 0.283 1.00 0.97 H new ATOM 0 HG2 ARG A 44 -5.390 -1.521 -1.280 1.00 0.55 H new ATOM 0 HG3 ARG A 44 -4.006 -0.616 -0.701 1.00 0.55 H new ATOM 0 HD2 ARG A 44 -4.038 -0.731 -3.152 1.00 0.57 H new ATOM 0 HD3 ARG A 44 -2.606 -1.500 -2.498 1.00 0.57 H new ATOM 0 HE ARG A 44 -4.864 -2.827 -3.879 1.00 0.93 H new ATOM 0 HH11 ARG A 44 -1.707 -3.061 -2.289 1.00 4.05 H new ATOM 0 HH12 ARG A 44 -1.480 -4.755 -2.739 1.00 4.05 H new ATOM 0 HH21 ARG A 44 -4.621 -5.053 -4.328 1.00 3.08 H new ATOM 0 HH22 ARG A 44 -3.121 -5.876 -3.887 1.00 3.08 H new ATOM 713 N PHE A 45 -3.748 -1.511 2.816 1.00 0.36 N ATOM 714 CA PHE A 45 -4.424 -1.474 4.104 1.00 0.39 C ATOM 715 C PHE A 45 -5.443 -0.347 4.072 1.00 0.40 C ATOM 716 O PHE A 45 -5.160 0.720 3.533 1.00 0.40 O ATOM 717 CB PHE A 45 -3.397 -1.236 5.214 1.00 0.40 C ATOM 718 CG PHE A 45 -2.329 -2.304 5.256 1.00 0.44 C ATOM 719 CD1 PHE A 45 -2.617 -3.533 5.874 1.00 0.56 C ATOM 720 CD2 PHE A 45 -1.187 -2.179 4.441 1.00 0.43 C ATOM 721 CE1 PHE A 45 -1.803 -4.648 5.629 1.00 0.78 C ATOM 722 CE2 PHE A 45 -0.368 -3.293 4.200 1.00 0.70 C ATOM 723 CZ PHE A 45 -0.706 -4.535 4.761 1.00 0.97 C ATOM 0 H PHE A 45 -3.561 -0.580 2.444 1.00 0.36 H new ATOM 0 HA PHE A 45 -4.929 -2.420 4.301 1.00 0.39 H new ATOM 0 HB2 PHE A 45 -2.927 -0.263 5.067 1.00 0.40 H new ATOM 0 HB3 PHE A 45 -3.909 -1.201 6.176 1.00 0.40 H new ATOM 0 HD1 PHE A 45 -3.465 -3.619 6.537 1.00 0.56 H new ATOM 0 HD2 PHE A 45 -0.941 -1.224 4.001 1.00 0.43 H new ATOM 0 HE1 PHE A 45 -2.020 -5.592 6.107 1.00 0.78 H new ATOM 0 HE2 PHE A 45 0.516 -3.196 3.587 1.00 0.70 H new ATOM 0 HZ PHE A 45 -0.118 -5.409 4.523 1.00 0.97 H new ATOM 733 N LYS A 46 -6.622 -0.567 4.655 1.00 0.45 N ATOM 734 CA LYS A 46 -7.607 0.497 4.806 1.00 0.50 C ATOM 735 C LYS A 46 -7.204 1.473 5.917 1.00 0.47 C ATOM 736 O LYS A 46 -7.677 2.607 5.932 1.00 0.54 O ATOM 737 CB LYS A 46 -9.014 -0.084 5.012 1.00 0.58 C ATOM 738 CG LYS A 46 -9.152 -0.994 6.247 1.00 2.27 C ATOM 739 CD LYS A 46 -10.593 -1.080 6.777 1.00 3.16 C ATOM 740 CE LYS A 46 -11.552 -1.946 5.944 1.00 3.40 C ATOM 741 NZ LYS A 46 -11.873 -1.366 4.624 1.00 3.38 N ATOM 0 H LYS A 46 -6.915 -1.470 5.028 1.00 0.45 H new ATOM 0 HA LYS A 46 -7.635 1.074 3.882 1.00 0.50 H new ATOM 0 HB2 LYS A 46 -9.724 0.738 5.101 1.00 0.58 H new ATOM 0 HB3 LYS A 46 -9.293 -0.652 4.124 1.00 0.58 H new ATOM 0 HG2 LYS A 46 -8.805 -1.995 5.993 1.00 2.27 H new ATOM 0 HG3 LYS A 46 -8.502 -0.622 7.039 1.00 2.27 H new ATOM 0 HD2 LYS A 46 -10.565 -1.473 7.793 1.00 3.16 H new ATOM 0 HD3 LYS A 46 -11.001 -0.071 6.837 1.00 3.16 H new ATOM 0 HE2 LYS A 46 -11.108 -2.931 5.801 1.00 3.40 H new ATOM 0 HE3 LYS A 46 -12.476 -2.091 6.503 1.00 3.40 H new ATOM 0 HZ1 LYS A 46 -12.828 -1.661 4.338 1.00 3.38 H new ATOM 0 HZ2 LYS A 46 -11.834 -0.328 4.682 1.00 3.38 H new ATOM 0 HZ3 LYS A 46 -11.183 -1.700 3.921 1.00 3.38 H new ATOM 755 N THR A 47 -6.349 1.031 6.844 1.00 0.42 N ATOM 756 CA THR A 47 -5.918 1.819 7.987 1.00 0.42 C ATOM 757 C THR A 47 -4.407 1.755 8.182 1.00 0.50 C ATOM 758 O THR A 47 -3.789 0.698 8.020 1.00 0.71 O ATOM 759 CB THR A 47 -6.646 1.351 9.248 1.00 0.44 C ATOM 760 OG1 THR A 47 -6.668 -0.061 9.291 1.00 0.87 O ATOM 761 CG2 THR A 47 -8.094 1.850 9.285 1.00 0.81 C ATOM 0 H THR A 47 -5.934 0.100 6.815 1.00 0.42 H new ATOM 0 HA THR A 47 -6.174 2.861 7.793 1.00 0.42 H new ATOM 0 HB THR A 47 -6.108 1.759 10.103 1.00 0.44 H new ATOM 0 HG1 THR A 47 -7.134 -0.356 10.101 1.00 0.87 H new ATOM 0 HG21 THR A 47 -8.577 1.497 10.196 1.00 0.81 H new ATOM 0 HG22 THR A 47 -8.104 2.940 9.268 1.00 0.81 H new ATOM 0 HG23 THR A 47 -8.632 1.469 8.417 1.00 0.81 H new ATOM 769 N ILE A 48 -3.846 2.888 8.611 1.00 0.44 N ATOM 770 CA ILE A 48 -2.436 3.048 8.932 1.00 0.40 C ATOM 771 C ILE A 48 -2.029 2.017 9.966 1.00 0.35 C ATOM 772 O ILE A 48 -0.915 1.525 9.914 1.00 0.33 O ATOM 773 CB ILE A 48 -2.160 4.483 9.429 1.00 0.52 C ATOM 774 CG1 ILE A 48 -0.667 4.846 9.403 1.00 0.74 C ATOM 775 CG2 ILE A 48 -2.647 4.679 10.871 1.00 0.59 C ATOM 776 CD1 ILE A 48 -0.190 5.214 8.003 1.00 1.03 C ATOM 0 H ILE A 48 -4.383 3.744 8.747 1.00 0.44 H new ATOM 0 HA ILE A 48 -1.838 2.888 8.035 1.00 0.40 H new ATOM 0 HB ILE A 48 -2.704 5.131 8.741 1.00 0.52 H new ATOM 0 HG12 ILE A 48 -0.486 5.682 10.078 1.00 0.74 H new ATOM 0 HG13 ILE A 48 -0.083 4.004 9.775 1.00 0.74 H new ATOM 0 HG21 ILE A 48 -2.437 5.700 11.190 1.00 0.59 H new ATOM 0 HG22 ILE A 48 -3.720 4.496 10.920 1.00 0.59 H new ATOM 0 HG23 ILE A 48 -2.129 3.980 11.528 1.00 0.59 H new ATOM 0 HD11 ILE A 48 0.871 5.463 8.034 1.00 1.03 H new ATOM 0 HD12 ILE A 48 -0.345 4.369 7.332 1.00 1.03 H new ATOM 0 HD13 ILE A 48 -0.754 6.073 7.641 1.00 1.03 H new ATOM 788 N GLU A 49 -2.919 1.696 10.904 1.00 0.40 N ATOM 789 CA GLU A 49 -2.608 0.815 12.010 1.00 0.43 C ATOM 790 C GLU A 49 -2.404 -0.611 11.524 1.00 0.40 C ATOM 791 O GLU A 49 -1.576 -1.338 12.070 1.00 0.47 O ATOM 792 CB GLU A 49 -3.727 0.921 13.065 1.00 0.48 C ATOM 793 CG GLU A 49 -3.165 0.963 14.489 1.00 2.22 C ATOM 794 CD GLU A 49 -2.248 2.161 14.706 1.00 3.23 C ATOM 795 OE1 GLU A 49 -2.576 3.270 14.228 1.00 3.56 O ATOM 796 OE2 GLU A 49 -1.151 1.953 15.276 1.00 4.83 O ATOM 0 H GLU A 49 -3.877 2.045 10.911 1.00 0.40 H new ATOM 0 HA GLU A 49 -1.670 1.118 12.474 1.00 0.43 H new ATOM 0 HB2 GLU A 49 -4.316 1.819 12.880 1.00 0.48 H new ATOM 0 HB3 GLU A 49 -4.402 0.071 12.966 1.00 0.48 H new ATOM 0 HG2 GLU A 49 -3.988 1.003 15.203 1.00 2.22 H new ATOM 0 HG3 GLU A 49 -2.614 0.044 14.689 1.00 2.22 H new ATOM 803 N GLU A 50 -3.135 -1.021 10.486 1.00 0.35 N ATOM 804 CA GLU A 50 -2.972 -2.370 9.969 1.00 0.35 C ATOM 805 C GLU A 50 -1.656 -2.456 9.190 1.00 0.30 C ATOM 806 O GLU A 50 -0.892 -3.407 9.368 1.00 0.43 O ATOM 807 CB GLU A 50 -4.223 -2.805 9.200 1.00 0.47 C ATOM 808 CG GLU A 50 -5.447 -2.828 10.141 1.00 1.91 C ATOM 809 CD GLU A 50 -5.347 -3.873 11.249 1.00 2.83 C ATOM 810 OE1 GLU A 50 -4.999 -5.023 10.921 1.00 3.26 O ATOM 811 OE2 GLU A 50 -5.573 -3.495 12.421 1.00 4.26 O ATOM 0 H GLU A 50 -3.828 -0.451 10.001 1.00 0.35 H new ATOM 0 HA GLU A 50 -2.886 -3.096 10.778 1.00 0.35 H new ATOM 0 HB2 GLU A 50 -4.405 -2.121 8.371 1.00 0.47 H new ATOM 0 HB3 GLU A 50 -4.068 -3.794 8.769 1.00 0.47 H new ATOM 0 HG2 GLU A 50 -5.566 -1.843 10.592 1.00 1.91 H new ATOM 0 HG3 GLU A 50 -6.344 -3.020 9.552 1.00 1.91 H new ATOM 818 N CYS A 51 -1.330 -1.422 8.405 1.00 0.21 N ATOM 819 CA CYS A 51 -0.005 -1.344 7.795 1.00 0.19 C ATOM 820 C CYS A 51 1.077 -1.363 8.870 1.00 0.19 C ATOM 821 O CYS A 51 2.013 -2.164 8.804 1.00 0.23 O ATOM 822 CB CYS A 51 0.148 -0.113 6.893 1.00 0.19 C ATOM 823 SG CYS A 51 1.831 0.145 6.304 1.00 0.27 S ATOM 0 H CYS A 51 -1.953 -0.645 8.183 1.00 0.21 H new ATOM 0 HA CYS A 51 0.112 -2.221 7.159 1.00 0.19 H new ATOM 0 HB2 CYS A 51 -0.516 -0.217 6.035 1.00 0.19 H new ATOM 0 HB3 CYS A 51 -0.176 0.772 7.442 1.00 0.19 H new ATOM 828 N ARG A 52 0.935 -0.489 9.874 1.00 0.23 N ATOM 829 CA ARG A 52 1.887 -0.398 10.966 1.00 0.34 C ATOM 830 C ARG A 52 2.091 -1.783 11.577 1.00 0.41 C ATOM 831 O ARG A 52 3.223 -2.243 11.664 1.00 0.46 O ATOM 832 CB ARG A 52 1.421 0.656 11.979 1.00 0.61 C ATOM 833 CG ARG A 52 2.539 1.060 12.950 1.00 0.81 C ATOM 834 CD ARG A 52 2.058 2.193 13.864 1.00 1.45 C ATOM 835 NE ARG A 52 1.789 3.435 13.110 1.00 0.99 N ATOM 836 CZ ARG A 52 0.766 4.288 13.308 1.00 1.99 C ATOM 837 NH1 ARG A 52 -0.125 4.089 14.276 1.00 3.08 N ATOM 838 NH2 ARG A 52 0.636 5.362 12.522 1.00 2.64 N ATOM 0 H ARG A 52 0.158 0.168 9.944 1.00 0.23 H new ATOM 0 HA ARG A 52 2.860 -0.065 10.603 1.00 0.34 H new ATOM 0 HB2 ARG A 52 1.068 1.539 11.446 1.00 0.61 H new ATOM 0 HB3 ARG A 52 0.575 0.265 12.544 1.00 0.61 H new ATOM 0 HG2 ARG A 52 2.839 0.201 13.550 1.00 0.81 H new ATOM 0 HG3 ARG A 52 3.418 1.381 12.391 1.00 0.81 H new ATOM 0 HD2 ARG A 52 1.152 1.880 14.383 1.00 1.45 H new ATOM 0 HD3 ARG A 52 2.811 2.388 14.627 1.00 1.45 H new ATOM 0 HE ARG A 52 2.444 3.670 12.364 1.00 0.99 H new ATOM 0 HH11 ARG A 52 -0.041 3.277 14.887 1.00 3.08 H new ATOM 0 HH12 ARG A 52 -0.892 4.749 14.407 1.00 3.08 H new ATOM 0 HH21 ARG A 52 1.310 5.533 11.776 1.00 2.64 H new ATOM 0 HH22 ARG A 52 -0.137 6.011 12.669 1.00 2.64 H new ATOM 852 N ARG A 53 1.002 -2.476 11.919 1.00 0.51 N ATOM 853 CA ARG A 53 1.074 -3.839 12.446 1.00 0.82 C ATOM 854 C ARG A 53 1.808 -4.786 11.491 1.00 0.85 C ATOM 855 O ARG A 53 2.561 -5.649 11.933 1.00 1.07 O ATOM 856 CB ARG A 53 -0.333 -4.406 12.719 1.00 1.25 C ATOM 857 CG ARG A 53 -0.644 -4.551 14.213 1.00 1.25 C ATOM 858 CD ARG A 53 -0.859 -3.201 14.921 1.00 2.00 C ATOM 859 NE ARG A 53 -2.038 -3.233 15.805 1.00 2.65 N ATOM 860 CZ ARG A 53 -3.301 -3.336 15.360 1.00 3.85 C ATOM 861 NH1 ARG A 53 -3.526 -3.271 14.047 1.00 4.81 N ATOM 862 NH2 ARG A 53 -4.308 -3.520 16.222 1.00 4.88 N ATOM 0 H ARG A 53 0.053 -2.111 11.839 1.00 0.51 H new ATOM 0 HA ARG A 53 1.633 -3.776 13.380 1.00 0.82 H new ATOM 0 HB2 ARG A 53 -1.076 -3.753 12.261 1.00 1.25 H new ATOM 0 HB3 ARG A 53 -0.425 -5.380 12.239 1.00 1.25 H new ATOM 0 HG2 ARG A 53 -1.537 -5.164 14.334 1.00 1.25 H new ATOM 0 HG3 ARG A 53 0.175 -5.082 14.698 1.00 1.25 H new ATOM 0 HD2 ARG A 53 0.027 -2.950 15.504 1.00 2.00 H new ATOM 0 HD3 ARG A 53 -0.983 -2.415 14.176 1.00 2.00 H new ATOM 0 HE ARG A 53 -1.886 -3.174 16.812 1.00 2.65 H new ATOM 0 HH11 ARG A 53 -2.746 -3.145 13.402 1.00 4.81 H new ATOM 0 HH12 ARG A 53 -4.478 -3.347 13.688 1.00 4.81 H new ATOM 0 HH21 ARG A 53 -4.118 -3.583 17.222 1.00 4.88 H new ATOM 0 HH22 ARG A 53 -5.265 -3.598 15.879 1.00 4.88 H new ATOM 876 N THR A 54 1.527 -4.684 10.192 1.00 0.74 N ATOM 877 CA THR A 54 2.061 -5.620 9.215 1.00 0.88 C ATOM 878 C THR A 54 3.582 -5.508 9.134 1.00 0.82 C ATOM 879 O THR A 54 4.277 -6.518 8.987 1.00 1.14 O ATOM 880 CB THR A 54 1.406 -5.376 7.850 1.00 0.94 C ATOM 881 OG1 THR A 54 0.020 -5.612 7.965 1.00 0.99 O ATOM 882 CG2 THR A 54 1.975 -6.318 6.786 1.00 1.16 C ATOM 0 H THR A 54 0.930 -3.958 9.795 1.00 0.74 H new ATOM 0 HA THR A 54 1.827 -6.637 9.530 1.00 0.88 H new ATOM 0 HB THR A 54 1.607 -4.348 7.548 1.00 0.94 H new ATOM 0 HG1 THR A 54 -0.438 -5.262 7.172 1.00 0.99 H new ATOM 0 HG21 THR A 54 1.491 -6.121 5.829 1.00 1.16 H new ATOM 0 HG22 THR A 54 3.048 -6.153 6.691 1.00 1.16 H new ATOM 0 HG23 THR A 54 1.791 -7.352 7.079 1.00 1.16 H new ATOM 890 N CYS A 55 4.093 -4.274 9.133 1.00 0.49 N ATOM 891 CA CYS A 55 5.482 -4.029 8.759 1.00 0.51 C ATOM 892 C CYS A 55 6.346 -3.522 9.910 1.00 0.53 C ATOM 893 O CYS A 55 7.499 -3.938 10.041 1.00 0.71 O ATOM 894 CB CYS A 55 5.533 -3.116 7.545 1.00 0.50 C ATOM 895 SG CYS A 55 7.094 -3.285 6.656 1.00 1.62 S ATOM 0 H CYS A 55 3.568 -3.437 9.385 1.00 0.49 H new ATOM 0 HA CYS A 55 5.924 -4.989 8.493 1.00 0.51 H new ATOM 0 HB2 CYS A 55 4.705 -3.351 6.876 1.00 0.50 H new ATOM 0 HB3 CYS A 55 5.403 -2.081 7.861 1.00 0.50 H new ATOM 900 N VAL A 56 5.785 -2.639 10.734 1.00 0.43 N ATOM 901 CA VAL A 56 6.375 -2.163 11.981 1.00 0.41 C ATOM 902 C VAL A 56 5.885 -3.103 13.101 1.00 0.57 C ATOM 903 O VAL A 56 5.264 -4.126 12.820 1.00 0.73 O ATOM 904 CB VAL A 56 6.003 -0.668 12.173 1.00 0.33 C ATOM 905 CG1 VAL A 56 6.749 0.025 13.325 1.00 0.45 C ATOM 906 CG2 VAL A 56 6.291 0.127 10.888 1.00 0.36 C ATOM 0 H VAL A 56 4.874 -2.221 10.544 1.00 0.43 H new ATOM 0 HA VAL A 56 7.465 -2.194 11.986 1.00 0.41 H new ATOM 0 HB VAL A 56 4.941 -0.673 12.417 1.00 0.33 H new ATOM 0 HG11 VAL A 56 6.431 1.066 13.390 1.00 0.45 H new ATOM 0 HG12 VAL A 56 6.523 -0.483 14.263 1.00 0.45 H new ATOM 0 HG13 VAL A 56 7.822 -0.016 13.140 1.00 0.45 H new ATOM 0 HG21 VAL A 56 6.025 1.173 11.040 1.00 0.36 H new ATOM 0 HG22 VAL A 56 7.351 0.054 10.645 1.00 0.36 H new ATOM 0 HG23 VAL A 56 5.702 -0.282 10.067 1.00 0.36 H new ATOM 916 N GLY A 57 6.173 -2.797 14.364 1.00 0.66 N ATOM 917 CA GLY A 57 5.657 -3.492 15.525 1.00 0.95 C ATOM 918 C GLY A 57 5.996 -2.620 16.728 1.00 2.20 C ATOM 919 O GLY A 57 6.754 -1.667 16.530 1.00 3.37 O ATOM 0 H GLY A 57 6.797 -2.028 14.608 1.00 0.66 H new ATOM 0 HA2 GLY A 57 4.580 -3.641 15.443 1.00 0.95 H new ATOM 0 HA3 GLY A 57 6.109 -4.479 15.620 1.00 0.95 H new TER 923 GLY A 57