USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 459 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 22 TYR OH : rot 30:sc= 0.645 USER MOD Set 1.2: A 24 LYS NZ :NH3+ -175:sc= 0.722 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0158) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0362) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -154:sc= 0.991 (180deg=0.116) USER MOD Single : A 20 SER OG : rot 65:sc= 0.322 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0321 X(o=-0.032,f=0) USER MOD Single : A 35 TYR OH : rot -150:sc= 1.42 USER MOD Single : A 36 SER OG : rot -85:sc= 1.47 USER MOD Single : A 41 ASN : amide:sc= -1.16! C(o=-1.2!,f=-16!) USER MOD Single : A 43 ASN : amide:sc= 2.86 K(o=2.9,f=-6!) USER MOD Single : A 46 LYS NZ :NH3+ 177:sc= 1.24 (180deg=1.24) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.652 USER MOD Single : A 54 THR OG1 : rot 78:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.448 -8.164 6.992 1.00 0.51 N ATOM 12 CA ALA A 2 6.069 -9.136 5.971 1.00 0.46 C ATOM 13 C ALA A 2 6.986 -9.035 4.749 1.00 0.44 C ATOM 14 O ALA A 2 7.686 -8.041 4.571 1.00 0.61 O ATOM 15 CB ALA A 2 4.611 -8.896 5.568 1.00 0.57 C ATOM 0 HA ALA A 2 6.175 -10.141 6.380 1.00 0.46 H new ATOM 0 HB1 ALA A 2 4.321 -9.619 4.805 1.00 0.57 H new ATOM 0 HB2 ALA A 2 3.968 -9.012 6.441 1.00 0.57 H new ATOM 0 HB3 ALA A 2 4.505 -7.887 5.171 1.00 0.57 H new ATOM 21 N LYS A 3 6.955 -10.043 3.871 1.00 0.46 N ATOM 22 CA LYS A 3 7.713 -10.003 2.625 1.00 0.45 C ATOM 23 C LYS A 3 7.175 -8.876 1.740 1.00 0.40 C ATOM 24 O LYS A 3 7.928 -8.014 1.287 1.00 0.42 O ATOM 25 CB LYS A 3 7.673 -11.371 1.910 1.00 0.56 C ATOM 26 CG LYS A 3 9.051 -12.052 1.847 1.00 0.62 C ATOM 27 CD LYS A 3 9.560 -12.540 3.218 1.00 2.03 C ATOM 28 CE LYS A 3 8.896 -13.834 3.724 1.00 3.22 C ATOM 29 NZ LYS A 3 9.261 -15.024 2.924 1.00 3.65 N ATOM 0 H LYS A 3 6.411 -10.896 4.004 1.00 0.46 H new ATOM 0 HA LYS A 3 8.761 -9.796 2.844 1.00 0.45 H new ATOM 0 HB2 LYS A 3 6.973 -12.026 2.428 1.00 0.56 H new ATOM 0 HB3 LYS A 3 7.293 -11.235 0.897 1.00 0.56 H new ATOM 0 HG2 LYS A 3 8.997 -12.901 1.165 1.00 0.62 H new ATOM 0 HG3 LYS A 3 9.774 -11.352 1.428 1.00 0.62 H new ATOM 0 HD2 LYS A 3 10.636 -12.700 3.155 1.00 2.03 H new ATOM 0 HD3 LYS A 3 9.397 -11.752 3.953 1.00 2.03 H new ATOM 0 HE2 LYS A 3 9.182 -14.000 4.763 1.00 3.22 H new ATOM 0 HE3 LYS A 3 7.813 -13.710 3.707 1.00 3.22 H new ATOM 0 HZ1 LYS A 3 8.839 -15.873 3.352 1.00 3.65 H new ATOM 0 HZ2 LYS A 3 8.905 -14.912 1.953 1.00 3.65 H new ATOM 0 HZ3 LYS A 3 10.296 -15.125 2.904 1.00 3.65 H new ATOM 43 N TYR A 4 5.856 -8.873 1.516 1.00 0.37 N ATOM 44 CA TYR A 4 5.201 -7.898 0.658 1.00 0.38 C ATOM 45 C TYR A 4 5.406 -6.458 1.124 1.00 0.35 C ATOM 46 O TYR A 4 5.288 -5.533 0.326 1.00 0.39 O ATOM 47 CB TYR A 4 3.716 -8.233 0.516 1.00 0.41 C ATOM 48 CG TYR A 4 2.949 -8.451 1.806 1.00 0.34 C ATOM 49 CD1 TYR A 4 2.641 -7.360 2.638 1.00 0.48 C ATOM 50 CD2 TYR A 4 2.474 -9.735 2.135 1.00 0.49 C ATOM 51 CE1 TYR A 4 1.937 -7.570 3.833 1.00 0.62 C ATOM 52 CE2 TYR A 4 1.713 -9.930 3.300 1.00 0.51 C ATOM 53 CZ TYR A 4 1.445 -8.845 4.150 1.00 0.49 C ATOM 54 OH TYR A 4 0.743 -9.028 5.303 1.00 0.66 O ATOM 0 H TYR A 4 5.217 -9.552 1.929 1.00 0.37 H new ATOM 0 HA TYR A 4 5.674 -7.963 -0.322 1.00 0.38 H new ATOM 0 HB2 TYR A 4 3.235 -7.426 -0.036 1.00 0.41 H new ATOM 0 HB3 TYR A 4 3.625 -9.133 -0.092 1.00 0.41 H new ATOM 0 HD1 TYR A 4 2.946 -6.363 2.358 1.00 0.48 H new ATOM 0 HD2 TYR A 4 2.695 -10.573 1.490 1.00 0.49 H new ATOM 0 HE1 TYR A 4 1.773 -6.746 4.512 1.00 0.62 H new ATOM 0 HE2 TYR A 4 1.335 -10.913 3.541 1.00 0.51 H new ATOM 0 HH TYR A 4 0.471 -9.967 5.375 1.00 0.66 H new ATOM 64 N CYS A 5 5.747 -6.274 2.402 1.00 0.32 N ATOM 65 CA CYS A 5 6.123 -4.984 2.967 1.00 0.37 C ATOM 66 C CYS A 5 7.158 -4.268 2.086 1.00 0.34 C ATOM 67 O CYS A 5 7.159 -3.044 1.994 1.00 0.36 O ATOM 68 CB CYS A 5 6.688 -5.182 4.379 1.00 0.42 C ATOM 69 SG CYS A 5 6.789 -3.665 5.346 1.00 0.81 S ATOM 0 H CYS A 5 5.769 -7.034 3.082 1.00 0.32 H new ATOM 0 HA CYS A 5 5.230 -4.360 3.013 1.00 0.37 H new ATOM 0 HB2 CYS A 5 6.064 -5.900 4.912 1.00 0.42 H new ATOM 0 HB3 CYS A 5 7.683 -5.620 4.303 1.00 0.42 H new ATOM 74 N LYS A 6 8.042 -5.032 1.426 1.00 0.31 N ATOM 75 CA LYS A 6 9.078 -4.503 0.564 1.00 0.35 C ATOM 76 C LYS A 6 8.552 -3.957 -0.775 1.00 0.33 C ATOM 77 O LYS A 6 9.262 -3.203 -1.439 1.00 0.38 O ATOM 78 CB LYS A 6 10.163 -5.577 0.403 1.00 0.45 C ATOM 79 CG LYS A 6 11.330 -4.993 -0.391 1.00 1.38 C ATOM 80 CD LYS A 6 12.706 -5.556 -0.030 1.00 1.87 C ATOM 81 CE LYS A 6 12.912 -6.994 -0.528 1.00 2.48 C ATOM 82 NZ LYS A 6 12.467 -7.995 0.460 1.00 3.08 N ATOM 0 H LYS A 6 8.046 -6.050 1.486 1.00 0.31 H new ATOM 0 HA LYS A 6 9.513 -3.622 1.035 1.00 0.35 H new ATOM 0 HB2 LYS A 6 10.505 -5.915 1.381 1.00 0.45 H new ATOM 0 HB3 LYS A 6 9.757 -6.448 -0.111 1.00 0.45 H new ATOM 0 HG2 LYS A 6 11.150 -5.167 -1.452 1.00 1.38 H new ATOM 0 HG3 LYS A 6 11.346 -3.913 -0.243 1.00 1.38 H new ATOM 0 HD2 LYS A 6 13.478 -4.915 -0.456 1.00 1.87 H new ATOM 0 HD3 LYS A 6 12.831 -5.530 1.052 1.00 1.87 H new ATOM 0 HE2 LYS A 6 12.364 -7.136 -1.459 1.00 2.48 H new ATOM 0 HE3 LYS A 6 13.967 -7.151 -0.752 1.00 2.48 H new ATOM 0 HZ1 LYS A 6 12.747 -8.945 0.142 1.00 3.08 H new ATOM 0 HZ2 LYS A 6 12.907 -7.794 1.380 1.00 3.08 H new ATOM 0 HZ3 LYS A 6 11.432 -7.953 0.555 1.00 3.08 H new ATOM 96 N LEU A 7 7.351 -4.341 -1.216 1.00 0.31 N ATOM 97 CA LEU A 7 6.862 -3.947 -2.533 1.00 0.33 C ATOM 98 C LEU A 7 6.643 -2.425 -2.573 1.00 0.35 C ATOM 99 O LEU A 7 6.161 -1.860 -1.593 1.00 0.34 O ATOM 100 CB LEU A 7 5.564 -4.695 -2.841 1.00 0.32 C ATOM 101 CG LEU A 7 5.742 -6.222 -2.884 1.00 0.38 C ATOM 102 CD1 LEU A 7 4.405 -6.918 -2.636 1.00 0.39 C ATOM 103 CD2 LEU A 7 6.237 -6.688 -4.256 1.00 0.52 C ATOM 0 H LEU A 7 6.705 -4.921 -0.681 1.00 0.31 H new ATOM 0 HA LEU A 7 7.600 -4.206 -3.292 1.00 0.33 H new ATOM 0 HB2 LEU A 7 4.819 -4.443 -2.086 1.00 0.32 H new ATOM 0 HB3 LEU A 7 5.174 -4.354 -3.800 1.00 0.32 H new ATOM 0 HG LEU A 7 6.470 -6.476 -2.114 1.00 0.38 H new ATOM 0 HD11 LEU A 7 4.546 -7.998 -2.669 1.00 0.39 H new ATOM 0 HD12 LEU A 7 4.022 -6.632 -1.656 1.00 0.39 H new ATOM 0 HD13 LEU A 7 3.692 -6.621 -3.405 1.00 0.39 H new ATOM 0 HD21 LEU A 7 6.352 -7.772 -4.252 1.00 0.52 H new ATOM 0 HD22 LEU A 7 5.514 -6.403 -5.020 1.00 0.52 H new ATOM 0 HD23 LEU A 7 7.198 -6.222 -4.474 1.00 0.52 H new ATOM 115 N PRO A 8 6.994 -1.749 -3.679 1.00 0.40 N ATOM 116 CA PRO A 8 6.950 -0.296 -3.770 1.00 0.42 C ATOM 117 C PRO A 8 5.518 0.216 -3.966 1.00 0.41 C ATOM 118 O PRO A 8 4.562 -0.564 -4.025 1.00 0.37 O ATOM 119 CB PRO A 8 7.833 0.039 -4.977 1.00 0.48 C ATOM 120 CG PRO A 8 7.606 -1.162 -5.896 1.00 0.50 C ATOM 121 CD PRO A 8 7.517 -2.325 -4.906 1.00 0.45 C ATOM 0 HA PRO A 8 7.301 0.181 -2.855 1.00 0.42 H new ATOM 0 HB2 PRO A 8 7.535 0.974 -5.451 1.00 0.48 H new ATOM 0 HB3 PRO A 8 8.881 0.143 -4.697 1.00 0.48 H new ATOM 0 HG2 PRO A 8 6.693 -1.057 -6.482 1.00 0.50 H new ATOM 0 HG3 PRO A 8 8.425 -1.293 -6.603 1.00 0.50 H new ATOM 0 HD2 PRO A 8 6.862 -3.111 -5.281 1.00 0.45 H new ATOM 0 HD3 PRO A 8 8.495 -2.777 -4.742 1.00 0.45 H new ATOM 129 N LEU A 9 5.379 1.544 -4.107 1.00 0.47 N ATOM 130 CA LEU A 9 4.114 2.139 -4.507 1.00 0.40 C ATOM 131 C LEU A 9 3.693 1.533 -5.839 1.00 0.58 C ATOM 132 O LEU A 9 4.508 1.310 -6.733 1.00 1.26 O ATOM 133 CB LEU A 9 4.188 3.674 -4.595 1.00 0.33 C ATOM 134 CG LEU A 9 2.851 4.330 -5.006 1.00 0.29 C ATOM 135 CD1 LEU A 9 1.657 3.940 -4.115 1.00 0.29 C ATOM 136 CD2 LEU A 9 3.008 5.857 -5.029 1.00 0.37 C ATOM 0 H LEU A 9 6.130 2.216 -3.948 1.00 0.47 H new ATOM 0 HA LEU A 9 3.368 1.918 -3.743 1.00 0.40 H new ATOM 0 HB2 LEU A 9 4.497 4.071 -3.628 1.00 0.33 H new ATOM 0 HB3 LEU A 9 4.957 3.953 -5.315 1.00 0.33 H new ATOM 0 HG LEU A 9 2.620 3.950 -6.001 1.00 0.29 H new ATOM 0 HD11 LEU A 9 0.758 4.443 -4.471 1.00 0.29 H new ATOM 0 HD12 LEU A 9 1.510 2.861 -4.156 1.00 0.29 H new ATOM 0 HD13 LEU A 9 1.857 4.240 -3.086 1.00 0.29 H new ATOM 0 HD21 LEU A 9 2.063 6.316 -5.319 1.00 0.37 H new ATOM 0 HD22 LEU A 9 3.292 6.209 -4.037 1.00 0.37 H new ATOM 0 HD23 LEU A 9 3.781 6.133 -5.747 1.00 0.37 H new ATOM 148 N ARG A 10 2.407 1.223 -5.934 1.00 0.60 N ATOM 149 CA ARG A 10 1.862 0.408 -6.990 1.00 0.59 C ATOM 150 C ARG A 10 0.392 0.797 -7.095 1.00 0.53 C ATOM 151 O ARG A 10 -0.476 0.100 -6.569 1.00 0.53 O ATOM 152 CB ARG A 10 2.097 -1.052 -6.579 1.00 0.64 C ATOM 153 CG ARG A 10 1.598 -2.091 -7.584 1.00 0.60 C ATOM 154 CD ARG A 10 2.342 -2.123 -8.916 1.00 0.76 C ATOM 155 NE ARG A 10 1.744 -3.163 -9.768 1.00 1.30 N ATOM 156 CZ ARG A 10 2.153 -3.502 -10.995 1.00 1.68 C ATOM 157 NH1 ARG A 10 3.147 -2.821 -11.577 1.00 2.11 N ATOM 158 NH2 ARG A 10 1.556 -4.516 -11.628 1.00 2.64 N ATOM 0 H ARG A 10 1.708 1.541 -5.263 1.00 0.60 H new ATOM 0 HA ARG A 10 2.318 0.545 -7.971 1.00 0.59 H new ATOM 0 HB2 ARG A 10 3.165 -1.203 -6.422 1.00 0.64 H new ATOM 0 HB3 ARG A 10 1.606 -1.228 -5.622 1.00 0.64 H new ATOM 0 HG2 ARG A 10 1.666 -3.077 -7.125 1.00 0.60 H new ATOM 0 HG3 ARG A 10 0.543 -1.903 -7.781 1.00 0.60 H new ATOM 0 HD2 ARG A 10 2.280 -1.152 -9.406 1.00 0.76 H new ATOM 0 HD3 ARG A 10 3.400 -2.331 -8.753 1.00 0.76 H new ATOM 0 HE ARG A 10 0.945 -3.671 -9.388 1.00 1.30 H new ATOM 0 HH11 ARG A 10 3.591 -2.046 -11.085 1.00 2.11 H new ATOM 0 HH12 ARG A 10 3.461 -3.077 -12.513 1.00 2.11 H new ATOM 0 HH21 ARG A 10 0.796 -5.023 -11.175 1.00 2.64 H new ATOM 0 HH22 ARG A 10 1.860 -4.783 -12.564 1.00 2.64 H new ATOM 172 N ILE A 11 0.113 1.951 -7.708 1.00 0.51 N ATOM 173 CA ILE A 11 -1.247 2.462 -7.861 1.00 0.46 C ATOM 174 C ILE A 11 -2.070 1.477 -8.696 1.00 0.42 C ATOM 175 O ILE A 11 -3.243 1.251 -8.409 1.00 0.43 O ATOM 176 CB ILE A 11 -1.216 3.893 -8.433 1.00 0.49 C ATOM 177 CG1 ILE A 11 -0.475 4.812 -7.438 1.00 0.61 C ATOM 178 CG2 ILE A 11 -2.642 4.413 -8.668 1.00 0.44 C ATOM 179 CD1 ILE A 11 -0.383 6.282 -7.852 1.00 1.62 C ATOM 0 H ILE A 11 0.827 2.557 -8.112 1.00 0.51 H new ATOM 0 HA ILE A 11 -1.741 2.539 -6.892 1.00 0.46 H new ATOM 0 HB ILE A 11 -0.696 3.887 -9.391 1.00 0.49 H new ATOM 0 HG12 ILE A 11 -0.977 4.754 -6.472 1.00 0.61 H new ATOM 0 HG13 ILE A 11 0.535 4.427 -7.296 1.00 0.61 H new ATOM 0 HG21 ILE A 11 -2.598 5.424 -9.072 1.00 0.44 H new ATOM 0 HG22 ILE A 11 -3.155 3.761 -9.376 1.00 0.44 H new ATOM 0 HG23 ILE A 11 -3.186 4.423 -7.724 1.00 0.44 H new ATOM 0 HD11 ILE A 11 0.155 6.842 -7.087 1.00 1.62 H new ATOM 0 HD12 ILE A 11 0.148 6.360 -8.800 1.00 1.62 H new ATOM 0 HD13 ILE A 11 -1.387 6.692 -7.964 1.00 1.62 H new ATOM 191 N GLY A 12 -1.433 0.849 -9.685 1.00 0.43 N ATOM 192 CA GLY A 12 -2.043 -0.167 -10.527 1.00 0.41 C ATOM 193 C GLY A 12 -2.754 0.487 -11.718 1.00 0.43 C ATOM 194 O GLY A 12 -3.189 1.632 -11.615 1.00 0.62 O ATOM 0 H GLY A 12 -0.460 1.040 -9.924 1.00 0.43 H new ATOM 0 HA2 GLY A 12 -1.280 -0.859 -10.885 1.00 0.41 H new ATOM 0 HA3 GLY A 12 -2.756 -0.752 -9.945 1.00 0.41 H new ATOM 198 N PRO A 13 -2.844 -0.205 -12.864 1.00 0.48 N ATOM 199 CA PRO A 13 -3.261 0.388 -14.126 1.00 0.59 C ATOM 200 C PRO A 13 -4.782 0.522 -14.295 1.00 0.61 C ATOM 201 O PRO A 13 -5.232 0.812 -15.403 1.00 0.94 O ATOM 202 CB PRO A 13 -2.666 -0.535 -15.196 1.00 0.71 C ATOM 203 CG PRO A 13 -2.698 -1.902 -14.515 1.00 0.75 C ATOM 204 CD PRO A 13 -2.318 -1.541 -13.083 1.00 0.61 C ATOM 0 HA PRO A 13 -2.909 1.417 -14.192 1.00 0.59 H new ATOM 0 HB2 PRO A 13 -3.256 -0.525 -16.113 1.00 0.71 H new ATOM 0 HB3 PRO A 13 -1.652 -0.241 -15.466 1.00 0.71 H new ATOM 0 HG2 PRO A 13 -3.683 -2.366 -14.573 1.00 0.75 H new ATOM 0 HG3 PRO A 13 -1.990 -2.600 -14.963 1.00 0.75 H new ATOM 0 HD2 PRO A 13 -2.744 -2.251 -12.374 1.00 0.61 H new ATOM 0 HD3 PRO A 13 -1.237 -1.564 -12.947 1.00 0.61 H new ATOM 212 N CYS A 14 -5.603 0.326 -13.255 1.00 0.53 N ATOM 213 CA CYS A 14 -7.027 0.594 -13.387 1.00 0.57 C ATOM 214 C CYS A 14 -7.270 2.106 -13.330 1.00 0.61 C ATOM 215 O CYS A 14 -6.408 2.866 -12.893 1.00 0.80 O ATOM 216 CB CYS A 14 -7.807 -0.155 -12.301 1.00 0.59 C ATOM 217 SG CYS A 14 -8.568 -1.696 -12.858 1.00 0.96 S ATOM 0 H CYS A 14 -5.309 -0.009 -12.338 1.00 0.53 H new ATOM 0 HA CYS A 14 -7.386 0.233 -14.351 1.00 0.57 H new ATOM 0 HB2 CYS A 14 -7.133 -0.375 -11.473 1.00 0.59 H new ATOM 0 HB3 CYS A 14 -8.586 0.501 -11.912 1.00 0.59 H new ATOM 222 N LYS A 15 -8.470 2.542 -13.722 1.00 0.71 N ATOM 223 CA LYS A 15 -8.860 3.950 -13.753 1.00 0.93 C ATOM 224 C LYS A 15 -9.862 4.230 -12.630 1.00 0.91 C ATOM 225 O LYS A 15 -10.905 4.844 -12.832 1.00 1.23 O ATOM 226 CB LYS A 15 -9.345 4.341 -15.159 1.00 1.20 C ATOM 227 CG LYS A 15 -10.595 3.599 -15.666 1.00 2.72 C ATOM 228 CD LYS A 15 -11.103 4.208 -16.985 1.00 3.29 C ATOM 229 CE LYS A 15 -10.254 3.841 -18.214 1.00 4.01 C ATOM 230 NZ LYS A 15 -10.437 2.433 -18.627 1.00 5.52 N ATOM 0 H LYS A 15 -9.210 1.913 -14.032 1.00 0.71 H new ATOM 0 HA LYS A 15 -8.001 4.593 -13.558 1.00 0.93 H new ATOM 0 HB2 LYS A 15 -9.552 5.411 -15.167 1.00 1.20 H new ATOM 0 HB3 LYS A 15 -8.532 4.169 -15.864 1.00 1.20 H new ATOM 0 HG2 LYS A 15 -10.361 2.545 -15.815 1.00 2.72 H new ATOM 0 HG3 LYS A 15 -11.381 3.648 -14.913 1.00 2.72 H new ATOM 0 HD2 LYS A 15 -12.128 3.879 -17.154 1.00 3.29 H new ATOM 0 HD3 LYS A 15 -11.129 5.293 -16.886 1.00 3.29 H new ATOM 0 HE2 LYS A 15 -10.518 4.497 -19.043 1.00 4.01 H new ATOM 0 HE3 LYS A 15 -9.202 4.017 -17.991 1.00 4.01 H new ATOM 0 HZ1 LYS A 15 -9.844 2.235 -19.458 1.00 5.52 H new ATOM 0 HZ2 LYS A 15 -10.160 1.804 -17.847 1.00 5.52 H new ATOM 0 HZ3 LYS A 15 -11.436 2.269 -18.867 1.00 5.52 H new ATOM 244 N ARG A 16 -9.532 3.725 -11.443 1.00 0.65 N ATOM 245 CA ARG A 16 -10.274 3.905 -10.204 1.00 0.62 C ATOM 246 C ARG A 16 -9.421 4.694 -9.202 1.00 0.54 C ATOM 247 O ARG A 16 -8.276 5.031 -9.496 1.00 0.57 O ATOM 248 CB ARG A 16 -10.707 2.529 -9.680 1.00 0.69 C ATOM 249 CG ARG A 16 -11.957 2.030 -10.408 1.00 0.84 C ATOM 250 CD ARG A 16 -12.371 0.635 -9.917 1.00 1.93 C ATOM 251 NE ARG A 16 -11.415 -0.404 -10.338 1.00 3.54 N ATOM 252 CZ ARG A 16 -11.540 -1.714 -10.067 1.00 4.81 C ATOM 253 NH1 ARG A 16 -12.559 -2.140 -9.312 1.00 4.84 N ATOM 254 NH2 ARG A 16 -10.646 -2.591 -10.545 1.00 6.69 N ATOM 0 H ARG A 16 -8.698 3.151 -11.317 1.00 0.65 H new ATOM 0 HA ARG A 16 -11.179 4.489 -10.369 1.00 0.62 H new ATOM 0 HB2 ARG A 16 -9.895 1.814 -9.813 1.00 0.69 H new ATOM 0 HB3 ARG A 16 -10.906 2.590 -8.610 1.00 0.69 H new ATOM 0 HG2 ARG A 16 -12.776 2.731 -10.250 1.00 0.84 H new ATOM 0 HG3 ARG A 16 -11.767 1.998 -11.481 1.00 0.84 H new ATOM 0 HD2 ARG A 16 -12.445 0.641 -8.830 1.00 1.93 H new ATOM 0 HD3 ARG A 16 -13.362 0.394 -10.303 1.00 1.93 H new ATOM 0 HE ARG A 16 -10.599 -0.107 -10.874 1.00 3.54 H new ATOM 0 HH11 ARG A 16 -13.236 -1.471 -8.945 1.00 4.84 H new ATOM 0 HH12 ARG A 16 -12.659 -3.133 -9.103 1.00 4.84 H new ATOM 0 HH21 ARG A 16 -9.867 -2.265 -11.117 1.00 6.69 H new ATOM 0 HH22 ARG A 16 -10.745 -3.585 -10.337 1.00 6.69 H new ATOM 268 N LYS A 17 -9.999 5.009 -8.041 1.00 0.55 N ATOM 269 CA LYS A 17 -9.423 5.897 -7.040 1.00 0.50 C ATOM 270 C LYS A 17 -10.004 5.514 -5.675 1.00 0.42 C ATOM 271 O LYS A 17 -11.029 6.052 -5.263 1.00 0.67 O ATOM 272 CB LYS A 17 -9.716 7.352 -7.458 1.00 0.74 C ATOM 273 CG LYS A 17 -9.472 8.396 -6.358 1.00 1.85 C ATOM 274 CD LYS A 17 -8.706 9.618 -6.879 1.00 2.13 C ATOM 275 CE LYS A 17 -8.693 10.735 -5.820 1.00 3.27 C ATOM 276 NZ LYS A 17 -7.344 11.287 -5.597 1.00 4.31 N ATOM 0 H LYS A 17 -10.909 4.639 -7.767 1.00 0.55 H new ATOM 0 HA LYS A 17 -8.340 5.803 -6.964 1.00 0.50 H new ATOM 0 HB2 LYS A 17 -9.096 7.600 -8.320 1.00 0.74 H new ATOM 0 HB3 LYS A 17 -10.755 7.421 -7.782 1.00 0.74 H new ATOM 0 HG2 LYS A 17 -10.429 8.717 -5.946 1.00 1.85 H new ATOM 0 HG3 LYS A 17 -8.911 7.938 -5.543 1.00 1.85 H new ATOM 0 HD2 LYS A 17 -7.684 9.334 -7.130 1.00 2.13 H new ATOM 0 HD3 LYS A 17 -9.170 9.982 -7.795 1.00 2.13 H new ATOM 0 HE2 LYS A 17 -9.362 11.536 -6.134 1.00 3.27 H new ATOM 0 HE3 LYS A 17 -9.082 10.344 -4.880 1.00 3.27 H new ATOM 0 HZ1 LYS A 17 -7.284 11.680 -4.636 1.00 4.31 H new ATOM 0 HZ2 LYS A 17 -6.637 10.532 -5.707 1.00 4.31 H new ATOM 0 HZ3 LYS A 17 -7.158 12.039 -6.291 1.00 4.31 H new ATOM 290 N ILE A 18 -9.367 4.553 -5.000 1.00 0.32 N ATOM 291 CA ILE A 18 -9.800 3.988 -3.729 1.00 0.31 C ATOM 292 C ILE A 18 -8.750 4.336 -2.661 1.00 0.26 C ATOM 293 O ILE A 18 -7.665 3.747 -2.669 1.00 0.31 O ATOM 294 CB ILE A 18 -9.991 2.464 -3.881 1.00 0.35 C ATOM 295 CG1 ILE A 18 -11.072 2.172 -4.941 1.00 0.41 C ATOM 296 CG2 ILE A 18 -10.380 1.840 -2.530 1.00 0.48 C ATOM 297 CD1 ILE A 18 -11.202 0.684 -5.281 1.00 0.70 C ATOM 0 H ILE A 18 -8.502 4.134 -5.342 1.00 0.32 H new ATOM 0 HA ILE A 18 -10.758 4.406 -3.420 1.00 0.31 H new ATOM 0 HB ILE A 18 -9.051 2.020 -4.209 1.00 0.35 H new ATOM 0 HG12 ILE A 18 -12.033 2.540 -4.581 1.00 0.41 H new ATOM 0 HG13 ILE A 18 -10.838 2.726 -5.850 1.00 0.41 H new ATOM 0 HG21 ILE A 18 -10.512 0.765 -2.650 1.00 0.48 H new ATOM 0 HG22 ILE A 18 -9.592 2.030 -1.801 1.00 0.48 H new ATOM 0 HG23 ILE A 18 -11.312 2.283 -2.180 1.00 0.48 H new ATOM 0 HD11 ILE A 18 -11.980 0.549 -6.033 1.00 0.70 H new ATOM 0 HD12 ILE A 18 -10.253 0.316 -5.671 1.00 0.70 H new ATOM 0 HD13 ILE A 18 -11.466 0.127 -4.382 1.00 0.70 H new ATOM 309 N PRO A 19 -9.029 5.271 -1.737 1.00 0.23 N ATOM 310 CA PRO A 19 -8.050 5.694 -0.747 1.00 0.25 C ATOM 311 C PRO A 19 -7.683 4.518 0.165 1.00 0.31 C ATOM 312 O PRO A 19 -8.561 3.948 0.820 1.00 0.60 O ATOM 313 CB PRO A 19 -8.692 6.864 0.006 1.00 0.44 C ATOM 314 CG PRO A 19 -10.191 6.652 -0.190 1.00 0.48 C ATOM 315 CD PRO A 19 -10.277 6.000 -1.570 1.00 0.33 C ATOM 0 HA PRO A 19 -7.111 6.018 -1.195 1.00 0.25 H new ATOM 0 HB2 PRO A 19 -8.422 6.855 1.062 1.00 0.44 H new ATOM 0 HB3 PRO A 19 -8.369 7.824 -0.397 1.00 0.44 H new ATOM 0 HG2 PRO A 19 -10.611 6.011 0.585 1.00 0.48 H new ATOM 0 HG3 PRO A 19 -10.738 7.594 -0.155 1.00 0.48 H new ATOM 0 HD2 PRO A 19 -11.134 5.330 -1.634 1.00 0.33 H new ATOM 0 HD3 PRO A 19 -10.400 6.750 -2.351 1.00 0.33 H new ATOM 323 N SER A 20 -6.400 4.139 0.180 1.00 0.19 N ATOM 324 CA SER A 20 -5.835 3.036 0.952 1.00 0.20 C ATOM 325 C SER A 20 -4.519 3.516 1.575 1.00 0.18 C ATOM 326 O SER A 20 -4.115 4.662 1.379 1.00 0.19 O ATOM 327 CB SER A 20 -5.604 1.811 0.038 1.00 0.25 C ATOM 328 OG SER A 20 -6.695 1.645 -0.844 1.00 0.32 O ATOM 0 H SER A 20 -5.694 4.621 -0.377 1.00 0.19 H new ATOM 0 HA SER A 20 -6.522 2.731 1.741 1.00 0.20 H new ATOM 0 HB2 SER A 20 -4.684 1.942 -0.531 1.00 0.25 H new ATOM 0 HB3 SER A 20 -5.478 0.914 0.645 1.00 0.25 H new ATOM 0 HG SER A 20 -6.738 2.407 -1.458 1.00 0.32 H new ATOM 334 N PHE A 21 -3.840 2.621 2.291 1.00 0.19 N ATOM 335 CA PHE A 21 -2.507 2.818 2.850 1.00 0.17 C ATOM 336 C PHE A 21 -1.608 1.681 2.376 1.00 0.18 C ATOM 337 O PHE A 21 -2.095 0.570 2.173 1.00 0.21 O ATOM 338 CB PHE A 21 -2.544 2.858 4.386 1.00 0.18 C ATOM 339 CG PHE A 21 -3.301 4.031 4.974 1.00 0.16 C ATOM 340 CD1 PHE A 21 -4.700 3.976 5.086 1.00 0.21 C ATOM 341 CD2 PHE A 21 -2.610 5.163 5.441 1.00 0.19 C ATOM 342 CE1 PHE A 21 -5.403 5.026 5.699 1.00 0.31 C ATOM 343 CE2 PHE A 21 -3.314 6.227 6.031 1.00 0.26 C ATOM 344 CZ PHE A 21 -4.709 6.149 6.180 1.00 0.34 C ATOM 0 H PHE A 21 -4.222 1.700 2.506 1.00 0.19 H new ATOM 0 HA PHE A 21 -2.116 3.776 2.508 1.00 0.17 H new ATOM 0 HB2 PHE A 21 -2.995 1.934 4.748 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -1.520 2.881 4.759 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -5.237 3.123 4.699 1.00 0.21 H new ATOM 0 HD2 PHE A 21 -1.535 5.215 5.346 1.00 0.19 H new ATOM 0 HE1 PHE A 21 -6.477 4.970 5.801 1.00 0.31 H new ATOM 0 HE2 PHE A 21 -2.783 7.104 6.370 1.00 0.26 H new ATOM 0 HZ PHE A 21 -5.247 6.951 6.664 1.00 0.34 H new ATOM 354 N TYR A 22 -0.318 1.963 2.184 1.00 0.18 N ATOM 355 CA TYR A 22 0.709 1.010 1.802 1.00 0.18 C ATOM 356 C TYR A 22 1.987 1.373 2.551 1.00 0.17 C ATOM 357 O TYR A 22 2.087 2.481 3.079 1.00 0.20 O ATOM 358 CB TYR A 22 0.965 1.069 0.290 1.00 0.23 C ATOM 359 CG TYR A 22 1.765 2.263 -0.194 1.00 0.36 C ATOM 360 CD1 TYR A 22 1.239 3.559 -0.067 1.00 0.48 C ATOM 361 CD2 TYR A 22 3.055 2.085 -0.729 1.00 0.50 C ATOM 362 CE1 TYR A 22 1.967 4.668 -0.519 1.00 0.69 C ATOM 363 CE2 TYR A 22 3.788 3.198 -1.177 1.00 0.68 C ATOM 364 CZ TYR A 22 3.231 4.489 -1.098 1.00 0.76 C ATOM 365 OH TYR A 22 3.907 5.598 -1.536 1.00 0.99 O ATOM 0 H TYR A 22 0.049 2.908 2.298 1.00 0.18 H new ATOM 0 HA TYR A 22 0.387 -0.001 2.052 1.00 0.18 H new ATOM 0 HB2 TYR A 22 1.487 0.160 -0.007 1.00 0.23 H new ATOM 0 HB3 TYR A 22 0.003 1.067 -0.223 1.00 0.23 H new ATOM 0 HD1 TYR A 22 0.267 3.702 0.382 1.00 0.48 H new ATOM 0 HD2 TYR A 22 3.481 1.095 -0.795 1.00 0.50 H new ATOM 0 HE1 TYR A 22 1.554 5.661 -0.421 1.00 0.69 H new ATOM 0 HE2 TYR A 22 4.780 3.063 -1.582 1.00 0.68 H new ATOM 0 HH TYR A 22 3.657 6.371 -0.988 1.00 0.99 H new ATOM 375 N TYR A 23 2.969 0.473 2.562 1.00 0.18 N ATOM 376 CA TYR A 23 4.272 0.700 3.164 1.00 0.17 C ATOM 377 C TYR A 23 5.292 1.009 2.073 1.00 0.19 C ATOM 378 O TYR A 23 5.704 0.101 1.356 1.00 0.25 O ATOM 379 CB TYR A 23 4.669 -0.531 3.978 1.00 0.19 C ATOM 380 CG TYR A 23 5.851 -0.282 4.889 1.00 0.20 C ATOM 381 CD1 TYR A 23 7.158 -0.511 4.420 1.00 0.25 C ATOM 382 CD2 TYR A 23 5.653 0.036 6.241 1.00 0.30 C ATOM 383 CE1 TYR A 23 8.233 -0.540 5.327 1.00 0.33 C ATOM 384 CE2 TYR A 23 6.739 0.117 7.124 1.00 0.35 C ATOM 385 CZ TYR A 23 8.023 -0.224 6.680 1.00 0.36 C ATOM 386 OH TYR A 23 9.047 -0.300 7.574 1.00 0.54 O ATOM 0 H TYR A 23 2.874 -0.452 2.143 1.00 0.18 H new ATOM 0 HA TYR A 23 4.236 1.556 3.837 1.00 0.17 H new ATOM 0 HB2 TYR A 23 3.817 -0.854 4.577 1.00 0.19 H new ATOM 0 HB3 TYR A 23 4.908 -1.348 3.297 1.00 0.19 H new ATOM 0 HD1 TYR A 23 7.335 -0.664 3.366 1.00 0.25 H new ATOM 0 HD2 TYR A 23 4.653 0.220 6.606 1.00 0.30 H new ATOM 0 HE1 TYR A 23 9.222 -0.806 4.983 1.00 0.33 H new ATOM 0 HE2 TYR A 23 6.586 0.441 8.143 1.00 0.35 H new ATOM 0 HH TYR A 23 8.724 -0.046 8.464 1.00 0.54 H new ATOM 396 N LYS A 24 5.723 2.264 1.925 1.00 0.25 N ATOM 397 CA LYS A 24 6.730 2.565 0.918 1.00 0.33 C ATOM 398 C LYS A 24 8.092 2.122 1.436 1.00 0.31 C ATOM 399 O LYS A 24 8.741 2.868 2.166 1.00 0.37 O ATOM 400 CB LYS A 24 6.734 4.049 0.531 1.00 0.49 C ATOM 401 CG LYS A 24 7.764 4.294 -0.590 1.00 0.62 C ATOM 402 CD LYS A 24 7.250 5.220 -1.697 1.00 1.56 C ATOM 403 CE LYS A 24 6.992 6.639 -1.184 1.00 1.63 C ATOM 404 NZ LYS A 24 6.110 7.385 -2.101 1.00 2.44 N ATOM 0 H LYS A 24 5.400 3.062 2.473 1.00 0.25 H new ATOM 0 HA LYS A 24 6.490 2.016 0.007 1.00 0.33 H new ATOM 0 HB2 LYS A 24 5.741 4.350 0.197 1.00 0.49 H new ATOM 0 HB3 LYS A 24 6.977 4.660 1.400 1.00 0.49 H new ATOM 0 HG2 LYS A 24 8.666 4.725 -0.156 1.00 0.62 H new ATOM 0 HG3 LYS A 24 8.047 3.337 -1.029 1.00 0.62 H new ATOM 0 HD2 LYS A 24 7.978 5.254 -2.508 1.00 1.56 H new ATOM 0 HD3 LYS A 24 6.329 4.812 -2.113 1.00 1.56 H new ATOM 0 HE2 LYS A 24 6.537 6.594 -0.194 1.00 1.63 H new ATOM 0 HE3 LYS A 24 7.939 7.167 -1.076 1.00 1.63 H new ATOM 0 HZ1 LYS A 24 6.021 8.368 -1.774 1.00 2.44 H new ATOM 0 HZ2 LYS A 24 6.516 7.374 -3.058 1.00 2.44 H new ATOM 0 HZ3 LYS A 24 5.171 6.939 -2.118 1.00 2.44 H new ATOM 418 N TRP A 25 8.562 0.947 1.020 1.00 0.35 N ATOM 419 CA TRP A 25 9.849 0.415 1.451 1.00 0.36 C ATOM 420 C TRP A 25 11.010 1.347 1.091 1.00 0.41 C ATOM 421 O TRP A 25 12.021 1.376 1.784 1.00 0.49 O ATOM 422 CB TRP A 25 10.058 -0.981 0.870 1.00 0.40 C ATOM 423 CG TRP A 25 11.263 -1.689 1.416 1.00 0.44 C ATOM 424 CD1 TRP A 25 12.488 -1.679 0.856 1.00 0.53 C ATOM 425 CD2 TRP A 25 11.395 -2.480 2.634 1.00 0.47 C ATOM 426 NE1 TRP A 25 13.382 -2.347 1.665 1.00 0.59 N ATOM 427 CE2 TRP A 25 12.762 -2.857 2.787 1.00 0.58 C ATOM 428 CE3 TRP A 25 10.493 -2.953 3.607 1.00 0.50 C ATOM 429 CZ2 TRP A 25 13.215 -3.608 3.881 1.00 0.70 C ATOM 430 CZ3 TRP A 25 10.930 -3.708 4.709 1.00 0.65 C ATOM 431 CH2 TRP A 25 12.294 -4.017 4.858 1.00 0.74 C ATOM 0 H TRP A 25 8.059 0.338 0.374 1.00 0.35 H new ATOM 0 HA TRP A 25 9.835 0.345 2.539 1.00 0.36 H new ATOM 0 HB2 TRP A 25 9.172 -1.584 1.070 1.00 0.40 H new ATOM 0 HB3 TRP A 25 10.153 -0.903 -0.213 1.00 0.40 H new ATOM 0 HD1 TRP A 25 12.734 -1.216 -0.088 1.00 0.53 H new ATOM 0 HE1 TRP A 25 14.376 -2.451 1.460 1.00 0.59 H new ATOM 0 HE3 TRP A 25 9.441 -2.730 3.504 1.00 0.50 H new ATOM 0 HZ2 TRP A 25 14.259 -3.868 3.971 1.00 0.70 H new ATOM 0 HZ3 TRP A 25 10.217 -4.052 5.443 1.00 0.65 H new ATOM 0 HH2 TRP A 25 12.632 -4.568 5.723 1.00 0.74 H new ATOM 442 N LYS A 26 10.865 2.144 0.029 1.00 0.43 N ATOM 443 CA LYS A 26 11.863 3.146 -0.317 1.00 0.48 C ATOM 444 C LYS A 26 12.076 4.149 0.833 1.00 0.44 C ATOM 445 O LYS A 26 13.175 4.681 0.972 1.00 0.59 O ATOM 446 CB LYS A 26 11.465 3.828 -1.636 1.00 0.58 C ATOM 447 CG LYS A 26 12.611 4.626 -2.283 1.00 0.84 C ATOM 448 CD LYS A 26 13.667 3.706 -2.923 1.00 1.73 C ATOM 449 CE LYS A 26 14.797 4.492 -3.608 1.00 2.62 C ATOM 450 NZ LYS A 26 15.699 5.157 -2.642 1.00 3.94 N ATOM 0 H LYS A 26 10.065 2.111 -0.603 1.00 0.43 H new ATOM 0 HA LYS A 26 12.827 2.660 -0.468 1.00 0.48 H new ATOM 0 HB2 LYS A 26 11.119 3.070 -2.338 1.00 0.58 H new ATOM 0 HB3 LYS A 26 10.625 4.498 -1.451 1.00 0.58 H new ATOM 0 HG2 LYS A 26 12.204 5.293 -3.043 1.00 0.84 H new ATOM 0 HG3 LYS A 26 13.086 5.253 -1.529 1.00 0.84 H new ATOM 0 HD2 LYS A 26 14.092 3.059 -2.156 1.00 1.73 H new ATOM 0 HD3 LYS A 26 13.184 3.058 -3.655 1.00 1.73 H new ATOM 0 HE2 LYS A 26 15.378 3.814 -4.233 1.00 2.62 H new ATOM 0 HE3 LYS A 26 14.363 5.242 -4.269 1.00 2.62 H new ATOM 0 HZ1 LYS A 26 16.441 5.672 -3.158 1.00 3.94 H new ATOM 0 HZ2 LYS A 26 15.154 5.826 -2.061 1.00 3.94 H new ATOM 0 HZ3 LYS A 26 16.137 4.442 -2.027 1.00 3.94 H new ATOM 464 N ALA A 27 11.035 4.400 1.641 1.00 0.35 N ATOM 465 CA ALA A 27 11.100 5.198 2.864 1.00 0.34 C ATOM 466 C ALA A 27 11.219 4.307 4.108 1.00 0.45 C ATOM 467 O ALA A 27 11.733 4.743 5.131 1.00 0.67 O ATOM 468 CB ALA A 27 9.841 6.065 2.968 1.00 0.38 C ATOM 0 H ALA A 27 10.099 4.041 1.452 1.00 0.35 H new ATOM 0 HA ALA A 27 11.988 5.829 2.817 1.00 0.34 H new ATOM 0 HB1 ALA A 27 9.885 6.662 3.879 1.00 0.38 H new ATOM 0 HB2 ALA A 27 9.782 6.726 2.103 1.00 0.38 H new ATOM 0 HB3 ALA A 27 8.959 5.425 2.996 1.00 0.38 H new ATOM 474 N LYS A 28 10.705 3.076 4.021 1.00 0.47 N ATOM 475 CA LYS A 28 10.407 2.183 5.129 1.00 0.52 C ATOM 476 C LYS A 28 9.382 2.825 6.069 1.00 0.44 C ATOM 477 O LYS A 28 9.645 2.973 7.260 1.00 0.54 O ATOM 478 CB LYS A 28 11.678 1.683 5.844 1.00 0.71 C ATOM 479 CG LYS A 28 12.446 0.641 5.013 1.00 0.98 C ATOM 480 CD LYS A 28 13.932 0.988 4.858 1.00 1.42 C ATOM 481 CE LYS A 28 14.666 0.944 6.209 1.00 2.00 C ATOM 482 NZ LYS A 28 16.104 1.247 6.068 1.00 2.86 N ATOM 0 H LYS A 28 10.475 2.658 3.119 1.00 0.47 H new ATOM 0 HA LYS A 28 9.948 1.280 4.727 1.00 0.52 H new ATOM 0 HB2 LYS A 28 12.331 2.530 6.053 1.00 0.71 H new ATOM 0 HB3 LYS A 28 11.404 1.247 6.805 1.00 0.71 H new ATOM 0 HG2 LYS A 28 12.353 -0.336 5.487 1.00 0.98 H new ATOM 0 HG3 LYS A 28 11.990 0.562 4.026 1.00 0.98 H new ATOM 0 HD2 LYS A 28 14.400 0.288 4.166 1.00 1.42 H new ATOM 0 HD3 LYS A 28 14.031 1.982 4.421 1.00 1.42 H new ATOM 0 HE2 LYS A 28 14.210 1.660 6.893 1.00 2.00 H new ATOM 0 HE3 LYS A 28 14.546 -0.043 6.655 1.00 2.00 H new ATOM 0 HZ1 LYS A 28 16.560 1.207 7.002 1.00 2.86 H new ATOM 0 HZ2 LYS A 28 16.546 0.549 5.436 1.00 2.86 H new ATOM 0 HZ3 LYS A 28 16.220 2.199 5.667 1.00 2.86 H new ATOM 496 N GLN A 29 8.196 3.173 5.551 1.00 0.40 N ATOM 497 CA GLN A 29 7.112 3.667 6.392 1.00 0.35 C ATOM 498 C GLN A 29 5.756 3.542 5.694 1.00 0.26 C ATOM 499 O GLN A 29 5.688 3.474 4.464 1.00 0.25 O ATOM 500 CB GLN A 29 7.395 5.117 6.822 1.00 0.43 C ATOM 501 CG GLN A 29 7.382 5.237 8.351 1.00 1.63 C ATOM 502 CD GLN A 29 7.837 6.614 8.824 1.00 1.78 C ATOM 503 OE1 GLN A 29 8.680 6.725 9.706 1.00 2.94 O ATOM 504 NE2 GLN A 29 7.286 7.679 8.247 1.00 1.41 N ATOM 0 H GLN A 29 7.969 3.120 4.558 1.00 0.40 H new ATOM 0 HA GLN A 29 7.063 3.047 7.287 1.00 0.35 H new ATOM 0 HB2 GLN A 29 8.363 5.435 6.435 1.00 0.43 H new ATOM 0 HB3 GLN A 29 6.646 5.782 6.393 1.00 0.43 H new ATOM 0 HG2 GLN A 29 6.375 5.042 8.721 1.00 1.63 H new ATOM 0 HG3 GLN A 29 8.032 4.474 8.779 1.00 1.63 H new ATOM 0 HE21 GLN A 29 6.586 7.558 7.515 1.00 1.41 H new ATOM 0 HE22 GLN A 29 7.563 8.617 8.537 1.00 1.41 H new ATOM 513 N CYS A 30 4.687 3.518 6.499 1.00 0.25 N ATOM 514 CA CYS A 30 3.301 3.461 6.051 1.00 0.22 C ATOM 515 C CYS A 30 2.841 4.840 5.607 1.00 0.27 C ATOM 516 O CYS A 30 3.082 5.810 6.320 1.00 0.35 O ATOM 517 CB CYS A 30 2.381 2.979 7.176 1.00 0.26 C ATOM 518 SG CYS A 30 2.613 1.291 7.736 1.00 0.27 S ATOM 0 H CYS A 30 4.772 3.539 7.515 1.00 0.25 H new ATOM 0 HA CYS A 30 3.248 2.760 5.218 1.00 0.22 H new ATOM 0 HB2 CYS A 30 2.512 3.642 8.031 1.00 0.26 H new ATOM 0 HB3 CYS A 30 1.349 3.088 6.843 1.00 0.26 H new ATOM 523 N LEU A 31 2.165 4.919 4.458 1.00 0.25 N ATOM 524 CA LEU A 31 1.679 6.154 3.859 1.00 0.24 C ATOM 525 C LEU A 31 0.295 5.909 3.245 1.00 0.23 C ATOM 526 O LEU A 31 0.033 4.785 2.808 1.00 0.29 O ATOM 527 CB LEU A 31 2.625 6.573 2.726 1.00 0.28 C ATOM 528 CG LEU A 31 4.108 6.724 3.100 1.00 0.32 C ATOM 529 CD1 LEU A 31 4.877 7.027 1.815 1.00 0.43 C ATOM 530 CD2 LEU A 31 4.354 7.868 4.085 1.00 0.35 C ATOM 0 H LEU A 31 1.936 4.094 3.904 1.00 0.25 H new ATOM 0 HA LEU A 31 1.628 6.928 4.625 1.00 0.24 H new ATOM 0 HB2 LEU A 31 2.547 5.838 1.925 1.00 0.28 H new ATOM 0 HB3 LEU A 31 2.275 7.523 2.322 1.00 0.28 H new ATOM 0 HG LEU A 31 4.435 5.801 3.579 1.00 0.32 H new ATOM 0 HD11 LEU A 31 5.937 7.141 2.043 1.00 0.43 H new ATOM 0 HD12 LEU A 31 4.744 6.207 1.109 1.00 0.43 H new ATOM 0 HD13 LEU A 31 4.500 7.950 1.374 1.00 0.43 H new ATOM 0 HD21 LEU A 31 5.418 7.929 4.314 1.00 0.35 H new ATOM 0 HD22 LEU A 31 4.024 8.807 3.641 1.00 0.35 H new ATOM 0 HD23 LEU A 31 3.795 7.684 5.003 1.00 0.35 H new ATOM 542 N PRO A 32 -0.578 6.930 3.190 1.00 0.20 N ATOM 543 CA PRO A 32 -1.832 6.881 2.449 1.00 0.21 C ATOM 544 C PRO A 32 -1.564 7.022 0.946 1.00 0.22 C ATOM 545 O PRO A 32 -0.503 7.508 0.553 1.00 0.29 O ATOM 546 CB PRO A 32 -2.639 8.080 2.955 1.00 0.26 C ATOM 547 CG PRO A 32 -1.550 9.109 3.264 1.00 0.30 C ATOM 548 CD PRO A 32 -0.398 8.247 3.787 1.00 0.22 C ATOM 0 HA PRO A 32 -2.359 5.938 2.596 1.00 0.21 H new ATOM 0 HB2 PRO A 32 -3.339 8.444 2.203 1.00 0.26 H new ATOM 0 HB3 PRO A 32 -3.224 7.830 3.840 1.00 0.26 H new ATOM 0 HG2 PRO A 32 -1.262 9.671 2.375 1.00 0.30 H new ATOM 0 HG3 PRO A 32 -1.880 9.835 4.007 1.00 0.30 H new ATOM 0 HD2 PRO A 32 0.566 8.673 3.508 1.00 0.22 H new ATOM 0 HD3 PRO A 32 -0.418 8.188 4.875 1.00 0.22 H new ATOM 556 N PHE A 33 -2.532 6.637 0.109 1.00 0.20 N ATOM 557 CA PHE A 33 -2.514 6.859 -1.335 1.00 0.20 C ATOM 558 C PHE A 33 -3.869 6.458 -1.925 1.00 0.17 C ATOM 559 O PHE A 33 -4.700 5.897 -1.213 1.00 0.23 O ATOM 560 CB PHE A 33 -1.396 6.055 -2.011 1.00 0.24 C ATOM 561 CG PHE A 33 -1.655 4.564 -2.131 1.00 0.24 C ATOM 562 CD1 PHE A 33 -1.938 3.785 -0.994 1.00 0.32 C ATOM 563 CD2 PHE A 33 -1.625 3.954 -3.397 1.00 0.42 C ATOM 564 CE1 PHE A 33 -2.100 2.399 -1.111 1.00 0.36 C ATOM 565 CE2 PHE A 33 -1.771 2.564 -3.513 1.00 0.49 C ATOM 566 CZ PHE A 33 -1.969 1.784 -2.362 1.00 0.42 C ATOM 0 H PHE A 33 -3.370 6.150 0.428 1.00 0.20 H new ATOM 0 HA PHE A 33 -2.324 7.917 -1.518 1.00 0.20 H new ATOM 0 HB2 PHE A 33 -1.231 6.461 -3.009 1.00 0.24 H new ATOM 0 HB3 PHE A 33 -0.473 6.203 -1.450 1.00 0.24 H new ATOM 0 HD1 PHE A 33 -2.031 4.258 -0.027 1.00 0.32 H new ATOM 0 HD2 PHE A 33 -1.489 4.557 -4.283 1.00 0.42 H new ATOM 0 HE1 PHE A 33 -2.326 1.805 -0.238 1.00 0.36 H new ATOM 0 HE2 PHE A 33 -1.731 2.095 -4.485 1.00 0.49 H new ATOM 0 HZ PHE A 33 -2.020 0.708 -2.442 1.00 0.42 H new ATOM 576 N ASP A 34 -4.076 6.696 -3.225 1.00 0.19 N ATOM 577 CA ASP A 34 -5.206 6.170 -3.969 1.00 0.20 C ATOM 578 C ASP A 34 -4.740 4.875 -4.622 1.00 0.29 C ATOM 579 O ASP A 34 -3.795 4.908 -5.407 1.00 0.47 O ATOM 580 CB ASP A 34 -5.583 7.158 -5.076 1.00 0.40 C ATOM 581 CG ASP A 34 -6.137 8.469 -4.562 1.00 0.95 C ATOM 582 OD1 ASP A 34 -7.201 8.451 -3.910 1.00 1.12 O ATOM 583 OD2 ASP A 34 -5.550 9.515 -4.916 1.00 2.52 O ATOM 0 H ASP A 34 -3.449 7.269 -3.790 1.00 0.19 H new ATOM 0 HA ASP A 34 -6.063 6.009 -3.315 1.00 0.20 H new ATOM 0 HB2 ASP A 34 -4.702 7.360 -5.685 1.00 0.40 H new ATOM 0 HB3 ASP A 34 -6.322 6.693 -5.729 1.00 0.40 H new ATOM 588 N TYR A 35 -5.388 3.744 -4.341 1.00 0.26 N ATOM 589 CA TYR A 35 -5.238 2.563 -5.176 1.00 0.24 C ATOM 590 C TYR A 35 -6.151 2.718 -6.385 1.00 0.26 C ATOM 591 O TYR A 35 -7.183 3.380 -6.293 1.00 0.30 O ATOM 592 CB TYR A 35 -5.610 1.296 -4.395 1.00 0.23 C ATOM 593 CG TYR A 35 -5.498 -0.014 -5.173 1.00 0.22 C ATOM 594 CD1 TYR A 35 -4.434 -0.230 -6.060 1.00 0.29 C ATOM 595 CD2 TYR A 35 -6.444 -1.037 -5.000 1.00 0.32 C ATOM 596 CE1 TYR A 35 -4.339 -1.413 -6.805 1.00 0.33 C ATOM 597 CE2 TYR A 35 -6.257 -2.289 -5.619 1.00 0.40 C ATOM 598 CZ TYR A 35 -5.229 -2.465 -6.559 1.00 0.38 C ATOM 599 OH TYR A 35 -5.137 -3.619 -7.284 1.00 0.59 O ATOM 0 H TYR A 35 -6.016 3.626 -3.546 1.00 0.26 H new ATOM 0 HA TYR A 35 -4.200 2.466 -5.494 1.00 0.24 H new ATOM 0 HB2 TYR A 35 -4.970 1.232 -3.515 1.00 0.23 H new ATOM 0 HB3 TYR A 35 -6.634 1.399 -4.037 1.00 0.23 H new ATOM 0 HD1 TYR A 35 -3.674 0.529 -6.171 1.00 0.29 H new ATOM 0 HD2 TYR A 35 -7.318 -0.864 -4.390 1.00 0.32 H new ATOM 0 HE1 TYR A 35 -3.581 -1.513 -7.567 1.00 0.33 H new ATOM 0 HE2 TYR A 35 -6.906 -3.115 -5.370 1.00 0.40 H new ATOM 0 HH TYR A 35 -6.024 -4.029 -7.360 1.00 0.59 H new ATOM 609 N SER A 36 -5.813 2.071 -7.499 1.00 0.30 N ATOM 610 CA SER A 36 -6.743 1.948 -8.598 1.00 0.37 C ATOM 611 C SER A 36 -7.771 0.873 -8.232 1.00 0.48 C ATOM 612 O SER A 36 -8.866 1.172 -7.770 1.00 0.94 O ATOM 613 CB SER A 36 -5.995 1.683 -9.910 1.00 0.39 C ATOM 614 OG SER A 36 -5.335 0.430 -9.920 1.00 0.42 O ATOM 0 H SER A 36 -4.907 1.630 -7.655 1.00 0.30 H new ATOM 0 HA SER A 36 -7.285 2.878 -8.768 1.00 0.37 H new ATOM 0 HB2 SER A 36 -6.700 1.724 -10.740 1.00 0.39 H new ATOM 0 HB3 SER A 36 -5.264 2.475 -10.073 1.00 0.39 H new ATOM 0 HG SER A 36 -4.453 0.521 -9.503 1.00 0.42 H new ATOM 620 N GLY A 37 -7.415 -0.394 -8.431 1.00 0.55 N ATOM 621 CA GLY A 37 -8.297 -1.512 -8.142 1.00 0.59 C ATOM 622 C GLY A 37 -7.719 -2.822 -8.665 1.00 0.62 C ATOM 623 O GLY A 37 -7.746 -3.834 -7.968 1.00 1.07 O ATOM 0 H GLY A 37 -6.504 -0.670 -8.798 1.00 0.55 H new ATOM 0 HA2 GLY A 37 -8.454 -1.585 -7.066 1.00 0.59 H new ATOM 0 HA3 GLY A 37 -9.272 -1.335 -8.596 1.00 0.59 H new ATOM 627 N CYS A 38 -7.174 -2.800 -9.883 1.00 0.51 N ATOM 628 CA CYS A 38 -6.514 -3.941 -10.502 1.00 0.56 C ATOM 629 C CYS A 38 -5.011 -3.694 -10.601 1.00 0.56 C ATOM 630 O CYS A 38 -4.562 -2.552 -10.664 1.00 1.13 O ATOM 631 CB CYS A 38 -7.110 -4.266 -11.877 1.00 1.03 C ATOM 632 SG CYS A 38 -6.983 -3.021 -13.189 1.00 1.53 S ATOM 0 H CYS A 38 -7.182 -1.969 -10.475 1.00 0.51 H new ATOM 0 HA CYS A 38 -6.683 -4.810 -9.866 1.00 0.56 H new ATOM 0 HB2 CYS A 38 -6.634 -5.178 -12.238 1.00 1.03 H new ATOM 0 HB3 CYS A 38 -8.167 -4.492 -11.735 1.00 1.03 H new ATOM 637 N GLY A 39 -4.245 -4.787 -10.595 1.00 0.56 N ATOM 638 CA GLY A 39 -2.802 -4.798 -10.781 1.00 0.65 C ATOM 639 C GLY A 39 -2.016 -4.064 -9.693 1.00 0.88 C ATOM 640 O GLY A 39 -0.898 -3.618 -9.958 1.00 1.65 O ATOM 0 H GLY A 39 -4.632 -5.720 -10.455 1.00 0.56 H new ATOM 0 HA2 GLY A 39 -2.462 -5.833 -10.822 1.00 0.65 H new ATOM 0 HA3 GLY A 39 -2.569 -4.348 -11.746 1.00 0.65 H new ATOM 644 N GLY A 40 -2.555 -3.984 -8.469 1.00 0.58 N ATOM 645 CA GLY A 40 -1.811 -3.547 -7.297 1.00 0.64 C ATOM 646 C GLY A 40 -0.730 -4.562 -6.924 1.00 0.81 C ATOM 647 O GLY A 40 0.011 -5.065 -7.767 1.00 1.46 O ATOM 0 H GLY A 40 -3.526 -4.224 -8.271 1.00 0.58 H new ATOM 0 HA2 GLY A 40 -1.353 -2.578 -7.493 1.00 0.64 H new ATOM 0 HA3 GLY A 40 -2.494 -3.412 -6.458 1.00 0.64 H new ATOM 651 N ASN A 41 -0.653 -4.847 -5.626 1.00 0.47 N ATOM 652 CA ASN A 41 0.130 -5.878 -4.985 1.00 0.43 C ATOM 653 C ASN A 41 -0.438 -6.041 -3.569 1.00 0.46 C ATOM 654 O ASN A 41 -1.373 -5.315 -3.211 1.00 0.68 O ATOM 655 CB ASN A 41 1.601 -5.459 -4.967 1.00 0.42 C ATOM 656 CG ASN A 41 1.866 -4.211 -4.121 1.00 0.41 C ATOM 657 OD1 ASN A 41 1.206 -3.956 -3.123 1.00 0.50 O ATOM 658 ND2 ASN A 41 2.802 -3.380 -4.539 1.00 0.45 N ATOM 0 H ASN A 41 -1.188 -4.309 -4.944 1.00 0.47 H new ATOM 0 HA ASN A 41 0.077 -6.829 -5.515 1.00 0.43 H new ATOM 0 HB2 ASN A 41 2.202 -6.284 -4.583 1.00 0.42 H new ATOM 0 HB3 ASN A 41 1.931 -5.273 -5.989 1.00 0.42 H new ATOM 0 HD21 ASN A 41 2.981 -2.515 -4.029 1.00 0.45 H new ATOM 0 HD22 ASN A 41 3.346 -3.603 -5.372 1.00 0.45 H new ATOM 665 N ALA A 42 0.174 -6.912 -2.758 1.00 0.36 N ATOM 666 CA ALA A 42 -0.296 -7.232 -1.406 1.00 0.36 C ATOM 667 C ALA A 42 -0.024 -6.125 -0.378 1.00 0.32 C ATOM 668 O ALA A 42 -0.557 -6.158 0.729 1.00 0.49 O ATOM 669 CB ALA A 42 0.342 -8.552 -0.956 1.00 0.39 C ATOM 0 H ALA A 42 1.018 -7.419 -3.025 1.00 0.36 H new ATOM 0 HA ALA A 42 -1.381 -7.325 -1.455 1.00 0.36 H new ATOM 0 HB1 ALA A 42 -0.002 -8.798 0.049 1.00 0.39 H new ATOM 0 HB2 ALA A 42 0.055 -9.348 -1.643 1.00 0.39 H new ATOM 0 HB3 ALA A 42 1.427 -8.449 -0.953 1.00 0.39 H new ATOM 675 N ASN A 43 0.801 -5.140 -0.726 1.00 0.28 N ATOM 676 CA ASN A 43 1.129 -4.010 0.130 1.00 0.28 C ATOM 677 C ASN A 43 -0.052 -3.035 0.166 1.00 0.30 C ATOM 678 O ASN A 43 0.001 -1.970 -0.449 1.00 0.41 O ATOM 679 CB ASN A 43 2.401 -3.323 -0.399 1.00 0.31 C ATOM 680 CG ASN A 43 3.073 -2.480 0.676 1.00 0.25 C ATOM 681 OD1 ASN A 43 2.483 -2.176 1.710 1.00 0.27 O ATOM 682 ND2 ASN A 43 4.311 -2.067 0.437 1.00 0.25 N ATOM 0 H ASN A 43 1.269 -5.108 -1.632 1.00 0.28 H new ATOM 0 HA ASN A 43 1.319 -4.353 1.147 1.00 0.28 H new ATOM 0 HB2 ASN A 43 3.100 -4.078 -0.759 1.00 0.31 H new ATOM 0 HB3 ASN A 43 2.147 -2.692 -1.251 1.00 0.31 H new ATOM 0 HD21 ASN A 43 4.795 -1.483 1.120 1.00 0.25 H new ATOM 0 HD22 ASN A 43 4.779 -2.333 -0.429 1.00 0.25 H new ATOM 689 N ARG A 44 -1.156 -3.416 0.819 1.00 0.29 N ATOM 690 CA ARG A 44 -2.363 -2.589 0.842 1.00 0.30 C ATOM 691 C ARG A 44 -3.199 -2.822 2.098 1.00 0.29 C ATOM 692 O ARG A 44 -3.472 -3.961 2.464 1.00 0.40 O ATOM 693 CB ARG A 44 -3.176 -2.834 -0.438 1.00 0.47 C ATOM 694 CG ARG A 44 -3.563 -1.507 -1.099 1.00 0.41 C ATOM 695 CD ARG A 44 -3.906 -1.684 -2.581 1.00 0.41 C ATOM 696 NE ARG A 44 -2.814 -2.374 -3.299 1.00 1.29 N ATOM 697 CZ ARG A 44 -1.818 -1.761 -3.946 1.00 2.98 C ATOM 698 NH1 ARG A 44 -1.998 -0.563 -4.489 1.00 3.98 N ATOM 699 NH2 ARG A 44 -0.628 -2.338 -4.056 1.00 3.92 N ATOM 0 H ARG A 44 -1.236 -4.291 1.337 1.00 0.29 H new ATOM 0 HA ARG A 44 -2.062 -1.542 0.873 1.00 0.30 H new ATOM 0 HB2 ARG A 44 -2.593 -3.436 -1.135 1.00 0.47 H new ATOM 0 HB3 ARG A 44 -4.075 -3.403 -0.200 1.00 0.47 H new ATOM 0 HG2 ARG A 44 -4.419 -1.078 -0.577 1.00 0.41 H new ATOM 0 HG3 ARG A 44 -2.741 -0.799 -0.999 1.00 0.41 H new ATOM 0 HD2 ARG A 44 -4.829 -2.256 -2.679 1.00 0.41 H new ATOM 0 HD3 ARG A 44 -4.086 -0.710 -3.035 1.00 0.41 H new ATOM 0 HE ARG A 44 -2.821 -3.394 -3.301 1.00 1.29 H new ATOM 0 HH11 ARG A 44 -2.904 -0.100 -4.415 1.00 3.98 H new ATOM 0 HH12 ARG A 44 -1.230 -0.105 -4.980 1.00 3.98 H new ATOM 0 HH21 ARG A 44 -0.467 -3.257 -3.645 1.00 3.92 H new ATOM 0 HH22 ARG A 44 0.126 -1.862 -4.552 1.00 3.92 H new ATOM 713 N PHE A 45 -3.602 -1.721 2.736 1.00 0.23 N ATOM 714 CA PHE A 45 -4.290 -1.681 4.015 1.00 0.25 C ATOM 715 C PHE A 45 -5.355 -0.601 3.948 1.00 0.22 C ATOM 716 O PHE A 45 -5.139 0.437 3.325 1.00 0.21 O ATOM 717 CB PHE A 45 -3.270 -1.365 5.110 1.00 0.27 C ATOM 718 CG PHE A 45 -2.165 -2.396 5.208 1.00 0.35 C ATOM 719 CD1 PHE A 45 -2.360 -3.555 5.980 1.00 0.49 C ATOM 720 CD2 PHE A 45 -0.987 -2.251 4.447 1.00 0.35 C ATOM 721 CE1 PHE A 45 -1.355 -4.532 6.046 1.00 0.59 C ATOM 722 CE2 PHE A 45 0.021 -3.226 4.518 1.00 0.48 C ATOM 723 CZ PHE A 45 -0.155 -4.354 5.337 1.00 0.59 C ATOM 0 H PHE A 45 -3.446 -0.790 2.350 1.00 0.23 H new ATOM 0 HA PHE A 45 -4.762 -2.638 4.239 1.00 0.25 H new ATOM 0 HB2 PHE A 45 -2.830 -0.387 4.917 1.00 0.27 H new ATOM 0 HB3 PHE A 45 -3.784 -1.300 6.069 1.00 0.27 H new ATOM 0 HD1 PHE A 45 -3.284 -3.693 6.522 1.00 0.49 H new ATOM 0 HD2 PHE A 45 -0.860 -1.389 3.809 1.00 0.35 H new ATOM 0 HE1 PHE A 45 -1.504 -5.421 6.642 1.00 0.59 H new ATOM 0 HE2 PHE A 45 0.929 -3.109 3.945 1.00 0.48 H new ATOM 0 HZ PHE A 45 0.634 -5.086 5.422 1.00 0.59 H new ATOM 733 N LYS A 46 -6.499 -0.829 4.597 1.00 0.29 N ATOM 734 CA LYS A 46 -7.503 0.215 4.731 1.00 0.32 C ATOM 735 C LYS A 46 -7.070 1.277 5.739 1.00 0.31 C ATOM 736 O LYS A 46 -7.601 2.385 5.686 1.00 0.35 O ATOM 737 CB LYS A 46 -8.878 -0.367 5.098 1.00 0.42 C ATOM 738 CG LYS A 46 -9.743 -0.691 3.869 1.00 1.53 C ATOM 739 CD LYS A 46 -10.572 0.504 3.353 1.00 2.71 C ATOM 740 CE LYS A 46 -9.720 1.658 2.796 1.00 4.54 C ATOM 741 NZ LYS A 46 -10.523 2.682 2.104 1.00 5.57 N ATOM 0 H LYS A 46 -6.747 -1.718 5.031 1.00 0.29 H new ATOM 0 HA LYS A 46 -7.599 0.698 3.759 1.00 0.32 H new ATOM 0 HB2 LYS A 46 -8.737 -1.275 5.685 1.00 0.42 H new ATOM 0 HB3 LYS A 46 -9.409 0.343 5.732 1.00 0.42 H new ATOM 0 HG2 LYS A 46 -9.097 -1.046 3.066 1.00 1.53 H new ATOM 0 HG3 LYS A 46 -10.419 -1.509 4.119 1.00 1.53 H new ATOM 0 HD2 LYS A 46 -11.248 0.155 2.573 1.00 2.71 H new ATOM 0 HD3 LYS A 46 -11.192 0.882 4.166 1.00 2.71 H new ATOM 0 HE2 LYS A 46 -9.171 2.125 3.614 1.00 4.54 H new ATOM 0 HE3 LYS A 46 -8.980 1.255 2.104 1.00 4.54 H new ATOM 0 HZ1 LYS A 46 -9.904 3.458 1.795 1.00 5.57 H new ATOM 0 HZ2 LYS A 46 -10.987 2.258 1.275 1.00 5.57 H new ATOM 0 HZ3 LYS A 46 -11.246 3.053 2.753 1.00 5.57 H new ATOM 755 N THR A 47 -6.136 0.962 6.643 1.00 0.31 N ATOM 756 CA THR A 47 -5.719 1.894 7.684 1.00 0.32 C ATOM 757 C THR A 47 -4.198 1.946 7.798 1.00 0.30 C ATOM 758 O THR A 47 -3.505 0.949 7.565 1.00 0.35 O ATOM 759 CB THR A 47 -6.366 1.550 9.037 1.00 0.39 C ATOM 760 OG1 THR A 47 -5.788 0.382 9.573 1.00 0.61 O ATOM 761 CG2 THR A 47 -7.885 1.364 8.934 1.00 0.42 C ATOM 0 H THR A 47 -5.655 0.063 6.670 1.00 0.31 H new ATOM 0 HA THR A 47 -6.066 2.886 7.396 1.00 0.32 H new ATOM 0 HB THR A 47 -6.180 2.397 9.697 1.00 0.39 H new ATOM 0 HG1 THR A 47 -6.207 0.175 10.434 1.00 0.61 H new ATOM 0 HG21 THR A 47 -8.290 1.123 9.917 1.00 0.42 H new ATOM 0 HG22 THR A 47 -8.340 2.285 8.570 1.00 0.42 H new ATOM 0 HG23 THR A 47 -8.106 0.552 8.242 1.00 0.42 H new ATOM 769 N ILE A 48 -3.688 3.112 8.208 1.00 0.31 N ATOM 770 CA ILE A 48 -2.302 3.265 8.619 1.00 0.30 C ATOM 771 C ILE A 48 -1.990 2.278 9.732 1.00 0.28 C ATOM 772 O ILE A 48 -0.889 1.752 9.771 1.00 0.31 O ATOM 773 CB ILE A 48 -2.022 4.710 9.087 1.00 0.34 C ATOM 774 CG1 ILE A 48 -0.523 5.015 9.201 1.00 0.62 C ATOM 775 CG2 ILE A 48 -2.593 4.977 10.479 1.00 0.32 C ATOM 776 CD1 ILE A 48 0.091 5.391 7.864 1.00 1.10 C ATOM 0 H ILE A 48 -4.231 3.973 8.262 1.00 0.31 H new ATOM 0 HA ILE A 48 -1.658 3.059 7.764 1.00 0.30 H new ATOM 0 HB ILE A 48 -2.492 5.335 8.328 1.00 0.34 H new ATOM 0 HG12 ILE A 48 -0.373 5.830 9.909 1.00 0.62 H new ATOM 0 HG13 ILE A 48 -0.007 4.144 9.603 1.00 0.62 H new ATOM 0 HG21 ILE A 48 -2.375 6.004 10.771 1.00 0.32 H new ATOM 0 HG22 ILE A 48 -3.672 4.826 10.465 1.00 0.32 H new ATOM 0 HG23 ILE A 48 -2.140 4.292 11.196 1.00 0.32 H new ATOM 0 HD11 ILE A 48 1.153 5.598 7.997 1.00 1.10 H new ATOM 0 HD12 ILE A 48 -0.033 4.567 7.162 1.00 1.10 H new ATOM 0 HD13 ILE A 48 -0.405 6.279 7.473 1.00 1.10 H new ATOM 788 N GLU A 49 -2.924 2.054 10.658 1.00 0.29 N ATOM 789 CA GLU A 49 -2.641 1.256 11.831 1.00 0.35 C ATOM 790 C GLU A 49 -2.518 -0.208 11.451 1.00 0.33 C ATOM 791 O GLU A 49 -1.663 -0.892 12.001 1.00 0.36 O ATOM 792 CB GLU A 49 -3.686 1.512 12.921 1.00 0.47 C ATOM 793 CG GLU A 49 -3.791 3.020 13.200 1.00 2.03 C ATOM 794 CD GLU A 49 -3.762 3.334 14.683 1.00 2.84 C ATOM 795 OE1 GLU A 49 -4.795 3.102 15.341 1.00 3.53 O ATOM 796 OE2 GLU A 49 -2.671 3.773 15.116 1.00 3.83 O ATOM 0 H GLU A 49 -3.876 2.416 10.610 1.00 0.29 H new ATOM 0 HA GLU A 49 -1.680 1.552 12.252 1.00 0.35 H new ATOM 0 HB2 GLU A 49 -4.655 1.123 12.607 1.00 0.47 H new ATOM 0 HB3 GLU A 49 -3.410 0.983 13.833 1.00 0.47 H new ATOM 0 HG2 GLU A 49 -2.969 3.537 12.705 1.00 2.03 H new ATOM 0 HG3 GLU A 49 -4.715 3.404 12.768 1.00 2.03 H new ATOM 803 N GLU A 50 -3.310 -0.683 10.485 1.00 0.34 N ATOM 804 CA GLU A 50 -3.162 -2.053 10.025 1.00 0.36 C ATOM 805 C GLU A 50 -1.813 -2.199 9.311 1.00 0.31 C ATOM 806 O GLU A 50 -1.047 -3.116 9.617 1.00 0.37 O ATOM 807 CB GLU A 50 -4.361 -2.470 9.164 1.00 0.45 C ATOM 808 CG GLU A 50 -4.529 -3.996 9.140 1.00 1.20 C ATOM 809 CD GLU A 50 -5.064 -4.508 10.477 1.00 2.36 C ATOM 810 OE1 GLU A 50 -6.298 -4.421 10.652 1.00 2.94 O ATOM 811 OE2 GLU A 50 -4.234 -4.935 11.309 1.00 3.69 O ATOM 0 H GLU A 50 -4.043 -0.147 10.019 1.00 0.34 H new ATOM 0 HA GLU A 50 -3.158 -2.739 10.872 1.00 0.36 H new ATOM 0 HB2 GLU A 50 -5.269 -2.009 9.553 1.00 0.45 H new ATOM 0 HB3 GLU A 50 -4.227 -2.101 8.147 1.00 0.45 H new ATOM 0 HG2 GLU A 50 -5.212 -4.278 8.339 1.00 1.20 H new ATOM 0 HG3 GLU A 50 -3.571 -4.468 8.923 1.00 1.20 H new ATOM 818 N CYS A 51 -1.482 -1.256 8.412 1.00 0.24 N ATOM 819 CA CYS A 51 -0.160 -1.248 7.785 1.00 0.22 C ATOM 820 C CYS A 51 0.927 -1.299 8.850 1.00 0.20 C ATOM 821 O CYS A 51 1.786 -2.184 8.836 1.00 0.24 O ATOM 822 CB CYS A 51 0.042 -0.041 6.855 1.00 0.21 C ATOM 823 SG CYS A 51 1.728 0.143 6.240 1.00 0.24 S ATOM 0 H CYS A 51 -2.103 -0.505 8.111 1.00 0.24 H new ATOM 0 HA CYS A 51 -0.091 -2.139 7.161 1.00 0.22 H new ATOM 0 HB2 CYS A 51 -0.635 -0.133 6.006 1.00 0.21 H new ATOM 0 HB3 CYS A 51 -0.239 0.866 7.389 1.00 0.21 H new ATOM 828 N ARG A 52 0.876 -0.355 9.790 1.00 0.19 N ATOM 829 CA ARG A 52 1.882 -0.242 10.822 1.00 0.24 C ATOM 830 C ARG A 52 1.936 -1.527 11.642 1.00 0.28 C ATOM 831 O ARG A 52 3.018 -2.028 11.894 1.00 0.34 O ATOM 832 CB ARG A 52 1.607 1.024 11.639 1.00 0.37 C ATOM 833 CG ARG A 52 2.803 1.464 12.492 1.00 0.56 C ATOM 834 CD ARG A 52 2.668 2.957 12.821 1.00 0.75 C ATOM 835 NE ARG A 52 1.364 3.265 13.439 1.00 1.40 N ATOM 836 CZ ARG A 52 1.087 3.185 14.759 1.00 2.63 C ATOM 837 NH1 ARG A 52 2.076 2.834 15.590 1.00 2.79 N ATOM 838 NH2 ARG A 52 -0.128 3.438 15.271 1.00 4.14 N ATOM 0 H ARG A 52 0.136 0.345 9.849 1.00 0.19 H new ATOM 0 HA ARG A 52 2.880 -0.130 10.398 1.00 0.24 H new ATOM 0 HB2 ARG A 52 1.334 1.834 10.962 1.00 0.37 H new ATOM 0 HB3 ARG A 52 0.750 0.850 12.289 1.00 0.37 H new ATOM 0 HG2 ARG A 52 2.844 0.879 13.411 1.00 0.56 H new ATOM 0 HG3 ARG A 52 3.734 1.281 11.956 1.00 0.56 H new ATOM 0 HD2 ARG A 52 3.470 3.255 13.497 1.00 0.75 H new ATOM 0 HD3 ARG A 52 2.786 3.542 11.909 1.00 0.75 H new ATOM 0 HE ARG A 52 0.610 3.562 12.819 1.00 1.40 H new ATOM 0 HH11 ARG A 52 3.006 2.636 15.221 1.00 2.79 H new ATOM 0 HH12 ARG A 52 1.900 2.765 16.592 1.00 2.79 H new ATOM 0 HH21 ARG A 52 -0.896 3.705 14.655 1.00 4.14 H new ATOM 0 HH22 ARG A 52 -0.284 3.363 16.276 1.00 4.14 H new ATOM 852 N ARG A 53 0.800 -2.104 12.020 1.00 0.31 N ATOM 853 CA ARG A 53 0.775 -3.314 12.832 1.00 0.41 C ATOM 854 C ARG A 53 1.314 -4.528 12.066 1.00 0.41 C ATOM 855 O ARG A 53 1.791 -5.475 12.685 1.00 0.55 O ATOM 856 CB ARG A 53 -0.651 -3.536 13.352 1.00 0.55 C ATOM 857 CG ARG A 53 -0.692 -4.549 14.501 1.00 1.27 C ATOM 858 CD ARG A 53 -2.118 -4.644 15.050 1.00 2.23 C ATOM 859 NE ARG A 53 -2.165 -5.511 16.236 1.00 2.84 N ATOM 860 CZ ARG A 53 -3.274 -5.771 16.945 1.00 3.94 C ATOM 861 NH1 ARG A 53 -4.449 -5.271 16.547 1.00 4.77 N ATOM 862 NH2 ARG A 53 -3.201 -6.526 18.048 1.00 4.83 N ATOM 0 H ARG A 53 -0.124 -1.748 11.774 1.00 0.31 H new ATOM 0 HA ARG A 53 1.442 -3.188 13.685 1.00 0.41 H new ATOM 0 HB2 ARG A 53 -1.065 -2.586 13.691 1.00 0.55 H new ATOM 0 HB3 ARG A 53 -1.284 -3.887 12.537 1.00 0.55 H new ATOM 0 HG2 ARG A 53 -0.361 -5.526 14.150 1.00 1.27 H new ATOM 0 HG3 ARG A 53 -0.006 -4.245 15.292 1.00 1.27 H new ATOM 0 HD2 ARG A 53 -2.480 -3.649 15.307 1.00 2.23 H new ATOM 0 HD3 ARG A 53 -2.783 -5.036 14.281 1.00 2.23 H new ATOM 0 HE ARG A 53 -1.294 -5.945 16.541 1.00 2.84 H new ATOM 0 HH11 ARG A 53 -4.500 -4.694 15.707 1.00 4.77 H new ATOM 0 HH12 ARG A 53 -5.294 -5.466 17.083 1.00 4.77 H new ATOM 0 HH21 ARG A 53 -2.303 -6.903 18.349 1.00 4.83 H new ATOM 0 HH22 ARG A 53 -4.044 -6.724 18.587 1.00 4.83 H new ATOM 876 N THR A 54 1.212 -4.522 10.732 1.00 0.33 N ATOM 877 CA THR A 54 1.669 -5.639 9.913 1.00 0.40 C ATOM 878 C THR A 54 3.162 -5.520 9.586 1.00 0.47 C ATOM 879 O THR A 54 3.909 -6.495 9.668 1.00 0.57 O ATOM 880 CB THR A 54 0.805 -5.722 8.647 1.00 0.55 C ATOM 881 OG1 THR A 54 -0.561 -5.762 9.014 1.00 0.62 O ATOM 882 CG2 THR A 54 1.096 -6.992 7.844 1.00 0.88 C ATOM 0 H THR A 54 0.814 -3.749 10.199 1.00 0.33 H new ATOM 0 HA THR A 54 1.554 -6.567 10.473 1.00 0.40 H new ATOM 0 HB THR A 54 1.036 -4.848 8.039 1.00 0.55 H new ATOM 0 HG1 THR A 54 -0.861 -4.861 9.258 1.00 0.62 H new ATOM 0 HG21 THR A 54 0.465 -7.014 6.956 1.00 0.88 H new ATOM 0 HG22 THR A 54 2.144 -7.001 7.544 1.00 0.88 H new ATOM 0 HG23 THR A 54 0.887 -7.867 8.459 1.00 0.88 H new ATOM 890 N CYS A 55 3.608 -4.333 9.176 1.00 0.46 N ATOM 891 CA CYS A 55 4.994 -4.096 8.780 1.00 0.50 C ATOM 892 C CYS A 55 5.867 -3.816 10.007 1.00 0.48 C ATOM 893 O CYS A 55 6.985 -4.329 10.093 1.00 0.58 O ATOM 894 CB CYS A 55 5.059 -2.923 7.793 1.00 0.61 C ATOM 895 SG CYS A 55 4.850 -3.299 6.029 1.00 1.96 S ATOM 0 H CYS A 55 3.015 -3.506 9.109 1.00 0.46 H new ATOM 0 HA CYS A 55 5.378 -4.991 8.291 1.00 0.50 H new ATOM 0 HB2 CYS A 55 4.292 -2.202 8.076 1.00 0.61 H new ATOM 0 HB3 CYS A 55 6.023 -2.430 7.920 1.00 0.61 H new ATOM 900 N VAL A 56 5.365 -2.989 10.926 1.00 0.53 N ATOM 901 CA VAL A 56 6.028 -2.525 12.141 1.00 0.56 C ATOM 902 C VAL A 56 5.420 -3.290 13.329 1.00 0.61 C ATOM 903 O VAL A 56 4.484 -4.071 13.160 1.00 0.70 O ATOM 904 CB VAL A 56 5.856 -0.985 12.263 1.00 0.51 C ATOM 905 CG1 VAL A 56 6.797 -0.328 13.281 1.00 0.63 C ATOM 906 CG2 VAL A 56 6.048 -0.284 10.909 1.00 0.50 C ATOM 0 H VAL A 56 4.426 -2.603 10.834 1.00 0.53 H new ATOM 0 HA VAL A 56 7.100 -2.721 12.120 1.00 0.56 H new ATOM 0 HB VAL A 56 4.834 -0.857 12.619 1.00 0.51 H new ATOM 0 HG11 VAL A 56 6.614 0.746 13.306 1.00 0.63 H new ATOM 0 HG12 VAL A 56 6.615 -0.750 14.269 1.00 0.63 H new ATOM 0 HG13 VAL A 56 7.832 -0.513 12.992 1.00 0.63 H new ATOM 0 HG21 VAL A 56 5.920 0.791 11.035 1.00 0.50 H new ATOM 0 HG22 VAL A 56 7.050 -0.489 10.532 1.00 0.50 H new ATOM 0 HG23 VAL A 56 5.310 -0.657 10.199 1.00 0.50 H new ATOM 916 N GLY A 57 5.957 -3.086 14.529 1.00 0.77 N ATOM 917 CA GLY A 57 5.553 -3.739 15.760 1.00 1.04 C ATOM 918 C GLY A 57 6.823 -3.922 16.579 1.00 2.85 C ATOM 919 O GLY A 57 7.820 -3.294 16.217 1.00 3.99 O ATOM 0 H GLY A 57 6.723 -2.427 14.671 1.00 0.77 H new ATOM 0 HA2 GLY A 57 4.825 -3.135 16.301 1.00 1.04 H new ATOM 0 HA3 GLY A 57 5.080 -4.699 15.554 1.00 1.04 H new