USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=12 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 180:sc= 0 USER MOD Set 1.2: A 24 LYS NZ :NH3+ 180:sc= 0 (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+ -146:sc= 0.545 (180deg=0.0151) USER MOD Single : A 15 LYS NZ :NH3+ 133:sc= 1.24 (180deg=0.672) USER MOD Single : A 17 LYS NZ :NH3+ -160:sc= -0.0176 (180deg=-0.0936) USER MOD Single : A 20 SER OG : rot 180:sc= 0 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 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= -0.465 USER MOD Single : A 36 SER OG : rot -86:sc= 0.769 USER MOD Single : A 41 ASN : amide:sc= -1.44 K(o=-1.4,f=-7.3!) USER MOD Single : A 43 ASN : amide:sc= 3.17 K(o=3.2,f=-6.9!) USER MOD Single : A 46 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0058) USER MOD Single : A 47 THR OG1 : rot -170:sc= 0.65 USER MOD Single : A 54 THR OG1 : rot 75:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.754 -8.338 7.170 1.00 0.59 N ATOM 12 CA ALA A 2 6.315 -9.272 6.148 1.00 0.57 C ATOM 13 C ALA A 2 7.163 -9.063 4.897 1.00 0.55 C ATOM 14 O ALA A 2 7.817 -8.029 4.752 1.00 0.74 O ATOM 15 CB ALA A 2 4.834 -9.034 5.854 1.00 0.65 C ATOM 0 HA ALA A 2 6.437 -10.301 6.487 1.00 0.57 H new ATOM 0 HB1 ALA A 2 4.498 -9.732 5.087 1.00 0.65 H new ATOM 0 HB2 ALA A 2 4.253 -9.187 6.764 1.00 0.65 H new ATOM 0 HB3 ALA A 2 4.693 -8.012 5.501 1.00 0.65 H new ATOM 21 N LYS A 3 7.154 -10.046 3.995 1.00 0.49 N ATOM 22 CA LYS A 3 7.936 -10.005 2.768 1.00 0.49 C ATOM 23 C LYS A 3 7.376 -8.935 1.841 1.00 0.44 C ATOM 24 O LYS A 3 8.095 -8.045 1.387 1.00 0.45 O ATOM 25 CB LYS A 3 7.921 -11.400 2.112 1.00 0.61 C ATOM 26 CG LYS A 3 9.223 -11.753 1.371 1.00 0.63 C ATOM 27 CD LYS A 3 9.238 -11.162 -0.048 1.00 2.69 C ATOM 28 CE LYS A 3 10.579 -11.339 -0.779 1.00 3.94 C ATOM 29 NZ LYS A 3 10.984 -12.754 -0.930 1.00 4.26 N ATOM 0 H LYS A 3 6.599 -10.896 4.100 1.00 0.49 H new ATOM 0 HA LYS A 3 8.972 -9.744 2.985 1.00 0.49 H new ATOM 0 HB2 LYS A 3 7.737 -12.151 2.881 1.00 0.61 H new ATOM 0 HB3 LYS A 3 7.089 -11.452 1.410 1.00 0.61 H new ATOM 0 HG2 LYS A 3 10.077 -11.376 1.933 1.00 0.63 H new ATOM 0 HG3 LYS A 3 9.331 -12.836 1.317 1.00 0.63 H new ATOM 0 HD2 LYS A 3 8.450 -11.632 -0.636 1.00 2.69 H new ATOM 0 HD3 LYS A 3 9.003 -10.099 0.008 1.00 2.69 H new ATOM 0 HE2 LYS A 3 10.509 -10.881 -1.766 1.00 3.94 H new ATOM 0 HE3 LYS A 3 11.355 -10.803 -0.233 1.00 3.94 H new ATOM 0 HZ1 LYS A 3 11.895 -12.803 -1.430 1.00 4.26 H new ATOM 0 HZ2 LYS A 3 11.081 -13.189 0.009 1.00 4.26 H new ATOM 0 HZ3 LYS A 3 10.261 -13.266 -1.476 1.00 4.26 H new ATOM 43 N TYR A 4 6.073 -9.024 1.585 1.00 0.41 N ATOM 44 CA TYR A 4 5.405 -8.141 0.644 1.00 0.40 C ATOM 45 C TYR A 4 5.486 -6.666 1.040 1.00 0.32 C ATOM 46 O TYR A 4 5.345 -5.795 0.187 1.00 0.36 O ATOM 47 CB TYR A 4 3.961 -8.584 0.463 1.00 0.44 C ATOM 48 CG TYR A 4 3.129 -8.685 1.725 1.00 0.40 C ATOM 49 CD1 TYR A 4 2.457 -7.552 2.216 1.00 0.50 C ATOM 50 CD2 TYR A 4 2.899 -9.943 2.315 1.00 0.51 C ATOM 51 CE1 TYR A 4 1.513 -7.683 3.248 1.00 0.72 C ATOM 52 CE2 TYR A 4 1.991 -10.065 3.379 1.00 0.50 C ATOM 53 CZ TYR A 4 1.268 -8.943 3.820 1.00 0.63 C ATOM 54 OH TYR A 4 0.322 -9.091 4.789 1.00 0.90 O ATOM 0 H TYR A 4 5.457 -9.708 2.024 1.00 0.41 H new ATOM 0 HA TYR A 4 5.932 -8.220 -0.307 1.00 0.40 H new ATOM 0 HB2 TYR A 4 3.471 -7.886 -0.215 1.00 0.44 H new ATOM 0 HB3 TYR A 4 3.960 -9.558 -0.027 1.00 0.44 H new ATOM 0 HD1 TYR A 4 2.667 -6.578 1.799 1.00 0.50 H new ATOM 0 HD2 TYR A 4 3.421 -10.814 1.949 1.00 0.51 H new ATOM 0 HE1 TYR A 4 0.976 -6.816 3.602 1.00 0.72 H new ATOM 0 HE2 TYR A 4 1.848 -11.022 3.859 1.00 0.50 H new ATOM 0 HH TYR A 4 0.285 -10.029 5.070 1.00 0.90 H new ATOM 64 N CYS A 5 5.762 -6.386 2.318 1.00 0.29 N ATOM 65 CA CYS A 5 5.987 -5.026 2.817 1.00 0.30 C ATOM 66 C CYS A 5 7.009 -4.264 1.968 1.00 0.31 C ATOM 67 O CYS A 5 6.986 -3.039 1.902 1.00 0.37 O ATOM 68 CB CYS A 5 6.464 -5.078 4.270 1.00 0.28 C ATOM 69 SG CYS A 5 6.592 -3.438 5.023 1.00 0.56 S ATOM 0 H CYS A 5 5.836 -7.102 3.040 1.00 0.29 H new ATOM 0 HA CYS A 5 5.038 -4.493 2.754 1.00 0.30 H new ATOM 0 HB2 CYS A 5 5.774 -5.688 4.853 1.00 0.28 H new ATOM 0 HB3 CYS A 5 7.436 -5.569 4.311 1.00 0.28 H new ATOM 74 N LYS A 6 7.923 -5.005 1.335 1.00 0.28 N ATOM 75 CA LYS A 6 8.972 -4.444 0.494 1.00 0.31 C ATOM 76 C LYS A 6 8.501 -3.989 -0.893 1.00 0.25 C ATOM 77 O LYS A 6 9.231 -3.256 -1.557 1.00 0.31 O ATOM 78 CB LYS A 6 10.140 -5.428 0.389 1.00 0.45 C ATOM 79 CG LYS A 6 10.584 -5.854 1.793 1.00 1.90 C ATOM 80 CD LYS A 6 11.920 -6.594 1.773 1.00 1.64 C ATOM 81 CE LYS A 6 12.008 -7.629 2.904 1.00 3.33 C ATOM 82 NZ LYS A 6 11.718 -7.042 4.227 1.00 4.84 N ATOM 0 H LYS A 6 7.951 -6.023 1.396 1.00 0.28 H new ATOM 0 HA LYS A 6 9.302 -3.530 0.988 1.00 0.31 H new ATOM 0 HB2 LYS A 6 9.841 -6.302 -0.189 1.00 0.45 H new ATOM 0 HB3 LYS A 6 10.972 -4.965 -0.141 1.00 0.45 H new ATOM 0 HG2 LYS A 6 10.668 -4.973 2.429 1.00 1.90 H new ATOM 0 HG3 LYS A 6 9.821 -6.495 2.235 1.00 1.90 H new ATOM 0 HD2 LYS A 6 12.047 -7.092 0.812 1.00 1.64 H new ATOM 0 HD3 LYS A 6 12.735 -5.877 1.870 1.00 1.64 H new ATOM 0 HE2 LYS A 6 11.306 -8.439 2.707 1.00 3.33 H new ATOM 0 HE3 LYS A 6 13.006 -8.068 2.915 1.00 3.33 H new ATOM 0 HZ1 LYS A 6 12.298 -7.513 4.950 1.00 4.84 H new ATOM 0 HZ2 LYS A 6 11.941 -6.026 4.212 1.00 4.84 H new ATOM 0 HZ3 LYS A 6 10.711 -7.172 4.451 1.00 4.84 H new ATOM 96 N LEU A 7 7.326 -4.420 -1.362 1.00 0.24 N ATOM 97 CA LEU A 7 6.852 -4.049 -2.692 1.00 0.29 C ATOM 98 C LEU A 7 6.603 -2.532 -2.743 1.00 0.30 C ATOM 99 O LEU A 7 6.213 -1.954 -1.731 1.00 0.33 O ATOM 100 CB LEU A 7 5.570 -4.826 -3.014 1.00 0.31 C ATOM 101 CG LEU A 7 5.790 -6.348 -3.097 1.00 0.34 C ATOM 102 CD1 LEU A 7 4.502 -7.117 -2.790 1.00 0.34 C ATOM 103 CD2 LEU A 7 6.244 -6.751 -4.504 1.00 0.47 C ATOM 0 H LEU A 7 6.690 -5.024 -0.840 1.00 0.24 H new ATOM 0 HA LEU A 7 7.605 -4.301 -3.439 1.00 0.29 H new ATOM 0 HB2 LEU A 7 4.822 -4.614 -2.250 1.00 0.31 H new ATOM 0 HB3 LEU A 7 5.166 -4.471 -3.962 1.00 0.31 H new ATOM 0 HG LEU A 7 6.554 -6.596 -2.360 1.00 0.34 H new ATOM 0 HD11 LEU A 7 4.693 -8.188 -2.857 1.00 0.34 H new ATOM 0 HD12 LEU A 7 4.163 -6.871 -1.784 1.00 0.34 H new ATOM 0 HD13 LEU A 7 3.732 -6.840 -3.510 1.00 0.34 H new ATOM 0 HD21 LEU A 7 6.394 -7.830 -4.543 1.00 0.47 H new ATOM 0 HD22 LEU A 7 5.482 -6.465 -5.228 1.00 0.47 H new ATOM 0 HD23 LEU A 7 7.180 -6.246 -4.743 1.00 0.47 H new ATOM 115 N PRO A 8 6.832 -1.859 -3.882 1.00 0.32 N ATOM 116 CA PRO A 8 6.775 -0.407 -3.960 1.00 0.33 C ATOM 117 C PRO A 8 5.333 0.102 -4.048 1.00 0.32 C ATOM 118 O PRO A 8 4.376 -0.678 -4.033 1.00 0.30 O ATOM 119 CB PRO A 8 7.578 -0.065 -5.220 1.00 0.38 C ATOM 120 CG PRO A 8 7.278 -1.251 -6.135 1.00 0.42 C ATOM 121 CD PRO A 8 7.248 -2.426 -5.156 1.00 0.36 C ATOM 0 HA PRO A 8 7.183 0.070 -3.069 1.00 0.33 H new ATOM 0 HB2 PRO A 8 7.258 0.879 -5.661 1.00 0.38 H new ATOM 0 HB3 PRO A 8 8.644 0.026 -5.010 1.00 0.38 H new ATOM 0 HG2 PRO A 8 6.327 -1.132 -6.655 1.00 0.42 H new ATOM 0 HG3 PRO A 8 8.045 -1.379 -6.899 1.00 0.42 H new ATOM 0 HD2 PRO A 8 6.552 -3.196 -5.489 1.00 0.36 H new ATOM 0 HD3 PRO A 8 8.229 -2.895 -5.075 1.00 0.36 H new ATOM 129 N LEU A 9 5.193 1.429 -4.181 1.00 0.38 N ATOM 130 CA LEU A 9 3.931 2.074 -4.518 1.00 0.32 C ATOM 131 C LEU A 9 3.370 1.424 -5.780 1.00 0.41 C ATOM 132 O LEU A 9 4.065 1.301 -6.789 1.00 0.99 O ATOM 133 CB LEU A 9 4.133 3.584 -4.725 1.00 0.30 C ATOM 134 CG LEU A 9 2.848 4.340 -5.116 1.00 0.31 C ATOM 135 CD1 LEU A 9 1.674 4.080 -4.163 1.00 0.31 C ATOM 136 CD2 LEU A 9 3.134 5.846 -5.140 1.00 0.47 C ATOM 0 H LEU A 9 5.964 2.084 -4.055 1.00 0.38 H new ATOM 0 HA LEU A 9 3.224 1.947 -3.699 1.00 0.32 H new ATOM 0 HB2 LEU A 9 4.532 4.016 -3.807 1.00 0.30 H new ATOM 0 HB3 LEU A 9 4.883 3.737 -5.501 1.00 0.30 H new ATOM 0 HG LEU A 9 2.556 3.971 -6.099 1.00 0.31 H new ATOM 0 HD11 LEU A 9 0.802 4.643 -4.497 1.00 0.31 H new ATOM 0 HD12 LEU A 9 1.438 3.016 -4.158 1.00 0.31 H new ATOM 0 HD13 LEU A 9 1.946 4.396 -3.156 1.00 0.31 H new ATOM 0 HD21 LEU A 9 2.227 6.384 -5.416 1.00 0.47 H new ATOM 0 HD22 LEU A 9 3.462 6.170 -4.152 1.00 0.47 H new ATOM 0 HD23 LEU A 9 3.917 6.056 -5.869 1.00 0.47 H new ATOM 148 N ARG A 10 2.122 0.974 -5.698 1.00 0.39 N ATOM 149 CA ARG A 10 1.530 0.088 -6.671 1.00 0.34 C ATOM 150 C ARG A 10 0.089 0.533 -6.890 1.00 0.30 C ATOM 151 O ARG A 10 -0.856 -0.084 -6.406 1.00 0.36 O ATOM 152 CB ARG A 10 1.673 -1.331 -6.121 1.00 0.50 C ATOM 153 CG ARG A 10 1.182 -2.397 -7.096 1.00 0.60 C ATOM 154 CD ARG A 10 2.078 -2.603 -8.319 1.00 0.86 C ATOM 155 NE ARG A 10 1.253 -2.676 -9.538 1.00 1.41 N ATOM 156 CZ ARG A 10 1.513 -2.098 -10.720 1.00 2.09 C ATOM 157 NH1 ARG A 10 2.536 -1.246 -10.875 1.00 2.65 N ATOM 158 NH2 ARG A 10 0.715 -2.387 -11.749 1.00 3.16 N ATOM 0 H ARG A 10 1.490 1.224 -4.937 1.00 0.39 H new ATOM 0 HA ARG A 10 2.014 0.112 -7.647 1.00 0.34 H new ATOM 0 HB2 ARG A 10 2.720 -1.519 -5.882 1.00 0.50 H new ATOM 0 HB3 ARG A 10 1.113 -1.412 -5.189 1.00 0.50 H new ATOM 0 HG2 ARG A 10 1.093 -3.344 -6.564 1.00 0.60 H new ATOM 0 HG3 ARG A 10 0.182 -2.127 -7.436 1.00 0.60 H new ATOM 0 HD2 ARG A 10 2.791 -1.783 -8.401 1.00 0.86 H new ATOM 0 HD3 ARG A 10 2.658 -3.519 -8.206 1.00 0.86 H new ATOM 0 HE ARG A 10 0.395 -3.223 -9.476 1.00 1.41 H new ATOM 0 HH11 ARG A 10 3.139 -1.023 -10.083 1.00 2.65 H new ATOM 0 HH12 ARG A 10 2.712 -0.820 -11.785 1.00 2.65 H new ATOM 0 HH21 ARG A 10 -0.066 -3.031 -11.624 1.00 3.16 H new ATOM 0 HH22 ARG A 10 0.886 -1.964 -12.661 1.00 3.16 H new ATOM 172 N ILE A 11 -0.056 1.640 -7.616 1.00 0.30 N ATOM 173 CA ILE A 11 -1.347 2.253 -7.882 1.00 0.31 C ATOM 174 C ILE A 11 -2.190 1.310 -8.738 1.00 0.30 C ATOM 175 O ILE A 11 -3.384 1.168 -8.491 1.00 0.36 O ATOM 176 CB ILE A 11 -1.155 3.661 -8.474 1.00 0.37 C ATOM 177 CG1 ILE A 11 -0.266 4.509 -7.528 1.00 0.50 C ATOM 178 CG2 ILE A 11 -2.522 4.311 -8.746 1.00 0.42 C ATOM 179 CD1 ILE A 11 -0.957 5.692 -6.851 1.00 1.40 C ATOM 0 H ILE A 11 0.728 2.137 -8.038 1.00 0.30 H new ATOM 0 HA ILE A 11 -1.906 2.404 -6.958 1.00 0.31 H new ATOM 0 HB ILE A 11 -0.639 3.597 -9.432 1.00 0.37 H new ATOM 0 HG12 ILE A 11 0.135 3.855 -6.754 1.00 0.50 H new ATOM 0 HG13 ILE A 11 0.583 4.886 -8.098 1.00 0.50 H new ATOM 0 HG21 ILE A 11 -2.375 5.307 -9.165 1.00 0.42 H new ATOM 0 HG22 ILE A 11 -3.082 3.699 -9.453 1.00 0.42 H new ATOM 0 HG23 ILE A 11 -3.080 4.389 -7.813 1.00 0.42 H new ATOM 0 HD11 ILE A 11 -0.243 6.214 -6.213 1.00 1.40 H new ATOM 0 HD12 ILE A 11 -1.333 6.377 -7.611 1.00 1.40 H new ATOM 0 HD13 ILE A 11 -1.788 5.330 -6.245 1.00 1.40 H new ATOM 191 N GLY A 12 -1.562 0.624 -9.696 1.00 0.32 N ATOM 192 CA GLY A 12 -2.205 -0.367 -10.548 1.00 0.36 C ATOM 193 C GLY A 12 -2.788 0.286 -11.806 1.00 0.43 C ATOM 194 O GLY A 12 -3.069 1.483 -11.802 1.00 0.55 O ATOM 0 H GLY A 12 -0.571 0.748 -9.902 1.00 0.32 H new ATOM 0 HA2 GLY A 12 -1.482 -1.131 -10.832 1.00 0.36 H new ATOM 0 HA3 GLY A 12 -2.998 -0.869 -9.994 1.00 0.36 H new ATOM 198 N PRO A 13 -2.940 -0.467 -12.908 1.00 0.52 N ATOM 199 CA PRO A 13 -3.224 0.091 -14.223 1.00 0.61 C ATOM 200 C PRO A 13 -4.710 0.413 -14.436 1.00 0.62 C ATOM 201 O PRO A 13 -5.106 0.728 -15.559 1.00 0.93 O ATOM 202 CB PRO A 13 -2.723 -0.979 -15.203 1.00 0.79 C ATOM 203 CG PRO A 13 -2.989 -2.284 -14.453 1.00 0.83 C ATOM 204 CD PRO A 13 -2.700 -1.897 -13.004 1.00 0.65 C ATOM 0 HA PRO A 13 -2.731 1.053 -14.362 1.00 0.61 H new ATOM 0 HB2 PRO A 13 -3.260 -0.941 -16.151 1.00 0.79 H new ATOM 0 HB3 PRO A 13 -1.665 -0.853 -15.431 1.00 0.79 H new ATOM 0 HG2 PRO A 13 -4.016 -2.626 -14.585 1.00 0.83 H new ATOM 0 HG3 PRO A 13 -2.339 -3.089 -14.796 1.00 0.83 H new ATOM 0 HD2 PRO A 13 -3.345 -2.446 -12.319 1.00 0.65 H new ATOM 0 HD3 PRO A 13 -1.671 -2.138 -12.735 1.00 0.65 H new ATOM 212 N CYS A 14 -5.542 0.353 -13.389 1.00 0.47 N ATOM 213 CA CYS A 14 -6.987 0.521 -13.515 1.00 0.56 C ATOM 214 C CYS A 14 -7.343 1.995 -13.762 1.00 0.78 C ATOM 215 O CYS A 14 -6.466 2.818 -14.035 1.00 1.37 O ATOM 216 CB CYS A 14 -7.693 -0.077 -12.283 1.00 0.55 C ATOM 217 SG CYS A 14 -8.758 -1.486 -12.640 1.00 1.09 S ATOM 0 H CYS A 14 -5.228 0.186 -12.433 1.00 0.47 H new ATOM 0 HA CYS A 14 -7.347 -0.027 -14.386 1.00 0.56 H new ATOM 0 HB2 CYS A 14 -6.937 -0.384 -11.560 1.00 0.55 H new ATOM 0 HB3 CYS A 14 -8.290 0.702 -11.809 1.00 0.55 H new ATOM 222 N LYS A 15 -8.630 2.349 -13.698 1.00 0.87 N ATOM 223 CA LYS A 15 -9.123 3.709 -13.896 1.00 1.14 C ATOM 224 C LYS A 15 -10.181 3.999 -12.832 1.00 1.16 C ATOM 225 O LYS A 15 -11.352 4.227 -13.123 1.00 1.73 O ATOM 226 CB LYS A 15 -9.646 3.896 -15.333 1.00 1.48 C ATOM 227 CG LYS A 15 -8.539 3.818 -16.400 1.00 2.34 C ATOM 228 CD LYS A 15 -7.662 5.083 -16.436 1.00 3.06 C ATOM 229 CE LYS A 15 -6.266 4.789 -17.004 1.00 4.56 C ATOM 230 NZ LYS A 15 -5.366 4.187 -15.994 1.00 6.02 N ATOM 0 H LYS A 15 -9.374 1.679 -13.502 1.00 0.87 H new ATOM 0 HA LYS A 15 -8.315 4.431 -13.779 1.00 1.14 H new ATOM 0 HB2 LYS A 15 -10.396 3.133 -15.541 1.00 1.48 H new ATOM 0 HB3 LYS A 15 -10.145 4.862 -15.408 1.00 1.48 H new ATOM 0 HG2 LYS A 15 -7.910 2.950 -16.203 1.00 2.34 H new ATOM 0 HG3 LYS A 15 -8.993 3.667 -17.379 1.00 2.34 H new ATOM 0 HD2 LYS A 15 -8.149 5.846 -17.043 1.00 3.06 H new ATOM 0 HD3 LYS A 15 -7.567 5.489 -15.429 1.00 3.06 H new ATOM 0 HE2 LYS A 15 -6.357 4.114 -17.855 1.00 4.56 H new ATOM 0 HE3 LYS A 15 -5.825 5.714 -17.376 1.00 4.56 H new ATOM 0 HZ1 LYS A 15 -4.882 3.364 -16.407 1.00 6.02 H new ATOM 0 HZ2 LYS A 15 -4.660 4.890 -15.695 1.00 6.02 H new ATOM 0 HZ3 LYS A 15 -5.923 3.883 -15.170 1.00 6.02 H new ATOM 244 N ARG A 16 -9.731 3.972 -11.579 1.00 0.63 N ATOM 245 CA ARG A 16 -10.458 4.352 -10.379 1.00 0.55 C ATOM 246 C ARG A 16 -9.464 5.030 -9.429 1.00 0.45 C ATOM 247 O ARG A 16 -8.288 5.154 -9.768 1.00 0.56 O ATOM 248 CB ARG A 16 -11.078 3.099 -9.742 1.00 0.74 C ATOM 249 CG ARG A 16 -12.495 2.839 -10.254 1.00 1.10 C ATOM 250 CD ARG A 16 -13.072 1.593 -9.563 1.00 1.57 C ATOM 251 NE ARG A 16 -14.447 1.802 -9.080 1.00 2.39 N ATOM 252 CZ ARG A 16 -15.543 1.862 -9.852 1.00 3.41 C ATOM 253 NH1 ARG A 16 -15.418 1.812 -11.183 1.00 4.05 N ATOM 254 NH2 ARG A 16 -16.753 1.975 -9.291 1.00 4.52 N ATOM 0 H ARG A 16 -8.783 3.662 -11.366 1.00 0.63 H new ATOM 0 HA ARG A 16 -11.269 5.043 -10.606 1.00 0.55 H new ATOM 0 HB2 ARG A 16 -10.450 2.234 -9.957 1.00 0.74 H new ATOM 0 HB3 ARG A 16 -11.099 3.216 -8.658 1.00 0.74 H new ATOM 0 HG2 ARG A 16 -13.129 3.703 -10.056 1.00 1.10 H new ATOM 0 HG3 ARG A 16 -12.482 2.695 -11.334 1.00 1.10 H new ATOM 0 HD2 ARG A 16 -13.059 0.756 -10.261 1.00 1.57 H new ATOM 0 HD3 ARG A 16 -12.433 1.318 -8.724 1.00 1.57 H new ATOM 0 HE ARG A 16 -14.577 1.910 -8.074 1.00 2.39 H new ATOM 0 HH11 ARG A 16 -14.493 1.729 -11.606 1.00 4.05 H new ATOM 0 HH12 ARG A 16 -16.247 1.857 -11.775 1.00 4.05 H new ATOM 0 HH21 ARG A 16 -16.843 2.016 -8.276 1.00 4.52 H new ATOM 0 HH22 ARG A 16 -17.585 2.021 -9.879 1.00 4.52 H new ATOM 268 N LYS A 17 -9.944 5.474 -8.262 1.00 0.41 N ATOM 269 CA LYS A 17 -9.150 6.100 -7.212 1.00 0.48 C ATOM 270 C LYS A 17 -9.829 5.820 -5.865 1.00 0.48 C ATOM 271 O LYS A 17 -10.811 6.485 -5.528 1.00 0.86 O ATOM 272 CB LYS A 17 -8.983 7.602 -7.494 1.00 0.80 C ATOM 273 CG LYS A 17 -10.249 8.284 -8.039 1.00 1.76 C ATOM 274 CD LYS A 17 -10.053 9.801 -8.175 1.00 2.25 C ATOM 275 CE LYS A 17 -9.707 10.502 -6.850 1.00 2.94 C ATOM 276 NZ LYS A 17 -10.535 10.034 -5.718 1.00 4.23 N ATOM 0 H LYS A 17 -10.932 5.402 -8.019 1.00 0.41 H new ATOM 0 HA LYS A 17 -8.144 5.682 -7.182 1.00 0.48 H new ATOM 0 HB2 LYS A 17 -8.682 8.102 -6.574 1.00 0.80 H new ATOM 0 HB3 LYS A 17 -8.173 7.738 -8.211 1.00 0.80 H new ATOM 0 HG2 LYS A 17 -10.503 7.860 -9.010 1.00 1.76 H new ATOM 0 HG3 LYS A 17 -11.088 8.082 -7.373 1.00 1.76 H new ATOM 0 HD2 LYS A 17 -9.258 9.992 -8.895 1.00 2.25 H new ATOM 0 HD3 LYS A 17 -10.964 10.241 -8.581 1.00 2.25 H new ATOM 0 HE2 LYS A 17 -8.655 10.332 -6.619 1.00 2.94 H new ATOM 0 HE3 LYS A 17 -9.838 11.578 -6.969 1.00 2.94 H new ATOM 0 HZ1 LYS A 17 -10.513 10.741 -4.956 1.00 4.23 H new ATOM 0 HZ2 LYS A 17 -11.516 9.900 -6.037 1.00 4.23 H new ATOM 0 HZ3 LYS A 17 -10.160 9.131 -5.363 1.00 4.23 H new ATOM 290 N ILE A 18 -9.347 4.797 -5.155 1.00 0.29 N ATOM 291 CA ILE A 18 -9.845 4.311 -3.877 1.00 0.29 C ATOM 292 C ILE A 18 -8.739 4.531 -2.833 1.00 0.25 C ATOM 293 O ILE A 18 -7.667 3.946 -2.983 1.00 0.30 O ATOM 294 CB ILE A 18 -10.169 2.804 -3.987 1.00 0.33 C ATOM 295 CG1 ILE A 18 -11.174 2.532 -5.124 1.00 0.38 C ATOM 296 CG2 ILE A 18 -10.727 2.280 -2.655 1.00 0.49 C ATOM 297 CD1 ILE A 18 -11.389 1.037 -5.385 1.00 0.61 C ATOM 0 H ILE A 18 -8.548 4.255 -5.483 1.00 0.29 H new ATOM 0 HA ILE A 18 -10.753 4.841 -3.589 1.00 0.29 H new ATOM 0 HB ILE A 18 -9.243 2.278 -4.218 1.00 0.33 H new ATOM 0 HG12 ILE A 18 -12.130 2.993 -4.875 1.00 0.38 H new ATOM 0 HG13 ILE A 18 -10.818 3.008 -6.038 1.00 0.38 H new ATOM 0 HG21 ILE A 18 -10.951 1.217 -2.747 1.00 0.49 H new ATOM 0 HG22 ILE A 18 -9.988 2.428 -1.867 1.00 0.49 H new ATOM 0 HG23 ILE A 18 -11.639 2.822 -2.404 1.00 0.49 H new ATOM 0 HD11 ILE A 18 -12.106 0.909 -6.196 1.00 0.61 H new ATOM 0 HD12 ILE A 18 -10.441 0.576 -5.663 1.00 0.61 H new ATOM 0 HD13 ILE A 18 -11.773 0.562 -4.482 1.00 0.61 H new ATOM 309 N PRO A 19 -8.964 5.299 -1.757 1.00 0.24 N ATOM 310 CA PRO A 19 -7.935 5.547 -0.762 1.00 0.29 C ATOM 311 C PRO A 19 -7.470 4.234 -0.121 1.00 0.36 C ATOM 312 O PRO A 19 -8.268 3.321 0.095 1.00 0.67 O ATOM 313 CB PRO A 19 -8.543 6.525 0.245 1.00 0.43 C ATOM 314 CG PRO A 19 -10.050 6.334 0.075 1.00 0.43 C ATOM 315 CD PRO A 19 -10.199 5.973 -1.403 1.00 0.34 C ATOM 0 HA PRO A 19 -7.036 5.981 -1.200 1.00 0.29 H new ATOM 0 HB2 PRO A 19 -8.224 6.301 1.263 1.00 0.43 H new ATOM 0 HB3 PRO A 19 -8.244 7.552 0.036 1.00 0.43 H new ATOM 0 HG2 PRO A 19 -10.430 5.543 0.722 1.00 0.43 H new ATOM 0 HG3 PRO A 19 -10.600 7.241 0.324 1.00 0.43 H new ATOM 0 HD2 PRO A 19 -11.061 5.326 -1.565 1.00 0.34 H new ATOM 0 HD3 PRO A 19 -10.350 6.864 -2.013 1.00 0.34 H new ATOM 323 N SER A 20 -6.171 4.103 0.148 1.00 0.24 N ATOM 324 CA SER A 20 -5.577 2.998 0.888 1.00 0.24 C ATOM 325 C SER A 20 -4.304 3.529 1.548 1.00 0.20 C ATOM 326 O SER A 20 -3.945 4.687 1.348 1.00 0.17 O ATOM 327 CB SER A 20 -5.245 1.816 -0.043 1.00 0.31 C ATOM 328 OG SER A 20 -6.363 1.399 -0.806 1.00 0.38 O ATOM 0 H SER A 20 -5.481 4.790 -0.156 1.00 0.24 H new ATOM 0 HA SER A 20 -6.279 2.626 1.634 1.00 0.24 H new ATOM 0 HB2 SER A 20 -4.436 2.103 -0.715 1.00 0.31 H new ATOM 0 HB3 SER A 20 -4.882 0.978 0.553 1.00 0.31 H new ATOM 0 HG SER A 20 -6.105 0.649 -1.382 1.00 0.38 H new ATOM 334 N PHE A 21 -3.604 2.674 2.293 1.00 0.25 N ATOM 335 CA PHE A 21 -2.271 2.918 2.811 1.00 0.25 C ATOM 336 C PHE A 21 -1.366 1.805 2.301 1.00 0.28 C ATOM 337 O PHE A 21 -1.841 0.689 2.096 1.00 0.32 O ATOM 338 CB PHE A 21 -2.274 2.942 4.347 1.00 0.31 C ATOM 339 CG PHE A 21 -3.128 4.029 4.968 1.00 0.22 C ATOM 340 CD1 PHE A 21 -4.523 3.867 5.046 1.00 0.28 C ATOM 341 CD2 PHE A 21 -2.536 5.204 5.463 1.00 0.21 C ATOM 342 CE1 PHE A 21 -5.322 4.875 5.612 1.00 0.35 C ATOM 343 CE2 PHE A 21 -3.333 6.213 6.032 1.00 0.26 C ATOM 344 CZ PHE A 21 -4.726 6.045 6.113 1.00 0.34 C ATOM 0 H PHE A 21 -3.970 1.760 2.559 1.00 0.25 H new ATOM 0 HA PHE A 21 -1.912 3.890 2.472 1.00 0.25 H new ATOM 0 HB2 PHE A 21 -2.622 1.975 4.710 1.00 0.31 H new ATOM 0 HB3 PHE A 21 -1.248 3.063 4.696 1.00 0.31 H new ATOM 0 HD1 PHE A 21 -4.982 2.965 4.670 1.00 0.28 H new ATOM 0 HD2 PHE A 21 -1.465 5.332 5.406 1.00 0.21 H new ATOM 0 HE1 PHE A 21 -6.394 4.751 5.662 1.00 0.35 H new ATOM 0 HE2 PHE A 21 -2.875 7.117 6.407 1.00 0.26 H new ATOM 0 HZ PHE A 21 -5.338 6.814 6.560 1.00 0.34 H new ATOM 354 N TYR A 22 -0.081 2.090 2.097 1.00 0.29 N ATOM 355 CA TYR A 22 0.937 1.110 1.772 1.00 0.30 C ATOM 356 C TYR A 22 2.167 1.419 2.607 1.00 0.26 C ATOM 357 O TYR A 22 2.248 2.496 3.201 1.00 0.27 O ATOM 358 CB TYR A 22 1.291 1.149 0.283 1.00 0.40 C ATOM 359 CG TYR A 22 2.157 2.303 -0.185 1.00 0.42 C ATOM 360 CD1 TYR A 22 1.698 3.629 -0.086 1.00 0.40 C ATOM 361 CD2 TYR A 22 3.426 2.043 -0.736 1.00 0.52 C ATOM 362 CE1 TYR A 22 2.496 4.687 -0.546 1.00 0.48 C ATOM 363 CE2 TYR A 22 4.219 3.103 -1.208 1.00 0.58 C ATOM 364 CZ TYR A 22 3.746 4.421 -1.128 1.00 0.57 C ATOM 365 OH TYR A 22 4.507 5.455 -1.597 1.00 0.68 O ATOM 0 H TYR A 22 0.285 3.040 2.157 1.00 0.29 H new ATOM 0 HA TYR A 22 0.562 0.110 1.991 1.00 0.30 H new ATOM 0 HB2 TYR A 22 1.800 0.219 0.030 1.00 0.40 H new ATOM 0 HB3 TYR A 22 0.362 1.169 -0.286 1.00 0.40 H new ATOM 0 HD1 TYR A 22 0.729 3.833 0.345 1.00 0.40 H new ATOM 0 HD2 TYR A 22 3.791 1.028 -0.796 1.00 0.52 H new ATOM 0 HE1 TYR A 22 2.149 5.706 -0.453 1.00 0.48 H new ATOM 0 HE2 TYR A 22 5.192 2.903 -1.632 1.00 0.58 H new ATOM 0 HH TYR A 22 5.343 5.104 -1.968 1.00 0.68 H new ATOM 375 N TYR A 23 3.127 0.497 2.618 1.00 0.25 N ATOM 376 CA TYR A 23 4.405 0.717 3.264 1.00 0.24 C ATOM 377 C TYR A 23 5.430 1.115 2.205 1.00 0.28 C ATOM 378 O TYR A 23 5.865 0.277 1.419 1.00 0.36 O ATOM 379 CB TYR A 23 4.809 -0.532 4.044 1.00 0.23 C ATOM 380 CG TYR A 23 5.976 -0.276 4.968 1.00 0.24 C ATOM 381 CD1 TYR A 23 7.290 -0.387 4.476 1.00 0.27 C ATOM 382 CD2 TYR A 23 5.768 -0.005 6.329 1.00 0.32 C ATOM 383 CE1 TYR A 23 8.379 -0.302 5.360 1.00 0.35 C ATOM 384 CE2 TYR A 23 6.859 0.183 7.191 1.00 0.38 C ATOM 385 CZ TYR A 23 8.164 0.003 6.713 1.00 0.39 C ATOM 386 OH TYR A 23 9.217 0.128 7.566 1.00 0.54 O ATOM 0 H TYR A 23 3.035 -0.419 2.179 1.00 0.25 H new ATOM 0 HA TYR A 23 4.343 1.531 3.986 1.00 0.24 H new ATOM 0 HB2 TYR A 23 3.958 -0.886 4.626 1.00 0.23 H new ATOM 0 HB3 TYR A 23 5.069 -1.327 3.345 1.00 0.23 H new ATOM 0 HD1 TYR A 23 7.461 -0.537 3.420 1.00 0.27 H new ATOM 0 HD2 TYR A 23 4.762 0.059 6.716 1.00 0.32 H new ATOM 0 HE1 TYR A 23 9.382 -0.472 4.998 1.00 0.35 H new ATOM 0 HE2 TYR A 23 6.694 0.466 8.220 1.00 0.38 H new ATOM 0 HH TYR A 23 8.887 0.342 8.464 1.00 0.54 H new ATOM 396 N LYS A 24 5.820 2.389 2.161 1.00 0.26 N ATOM 397 CA LYS A 24 6.795 2.852 1.188 1.00 0.34 C ATOM 398 C LYS A 24 8.173 2.354 1.617 1.00 0.32 C ATOM 399 O LYS A 24 8.875 3.060 2.333 1.00 0.37 O ATOM 400 CB LYS A 24 6.714 4.382 1.094 1.00 0.46 C ATOM 401 CG LYS A 24 7.577 4.965 -0.036 1.00 0.66 C ATOM 402 CD LYS A 24 7.445 6.496 -0.051 1.00 1.43 C ATOM 403 CE LYS A 24 8.235 7.154 -1.188 1.00 1.38 C ATOM 404 NZ LYS A 24 7.598 6.929 -2.504 1.00 1.97 N ATOM 0 H LYS A 24 5.473 3.114 2.789 1.00 0.26 H new ATOM 0 HA LYS A 24 6.595 2.458 0.192 1.00 0.34 H new ATOM 0 HB2 LYS A 24 5.676 4.676 0.938 1.00 0.46 H new ATOM 0 HB3 LYS A 24 7.029 4.815 2.043 1.00 0.46 H new ATOM 0 HG2 LYS A 24 8.620 4.682 0.107 1.00 0.66 H new ATOM 0 HG3 LYS A 24 7.263 4.554 -0.995 1.00 0.66 H new ATOM 0 HD2 LYS A 24 6.393 6.764 -0.145 1.00 1.43 H new ATOM 0 HD3 LYS A 24 7.791 6.894 0.903 1.00 1.43 H new ATOM 0 HE2 LYS A 24 8.315 8.225 -1.002 1.00 1.38 H new ATOM 0 HE3 LYS A 24 9.250 6.756 -1.203 1.00 1.38 H new ATOM 0 HZ1 LYS A 24 8.162 7.390 -3.246 1.00 1.97 H new ATOM 0 HZ2 LYS A 24 7.544 5.908 -2.694 1.00 1.97 H new ATOM 0 HZ3 LYS A 24 6.639 7.331 -2.499 1.00 1.97 H new ATOM 418 N TRP A 25 8.587 1.158 1.184 1.00 0.34 N ATOM 419 CA TRP A 25 9.835 0.547 1.640 1.00 0.32 C ATOM 420 C TRP A 25 11.040 1.431 1.323 1.00 0.32 C ATOM 421 O TRP A 25 11.980 1.498 2.105 1.00 0.34 O ATOM 422 CB TRP A 25 10.004 -0.865 1.066 1.00 0.38 C ATOM 423 CG TRP A 25 11.152 -1.644 1.652 1.00 0.42 C ATOM 424 CD1 TRP A 25 12.386 -1.757 1.115 1.00 0.50 C ATOM 425 CD2 TRP A 25 11.207 -2.403 2.899 1.00 0.50 C ATOM 426 NE1 TRP A 25 13.218 -2.438 1.980 1.00 0.57 N ATOM 427 CE2 TRP A 25 12.545 -2.848 3.110 1.00 0.59 C ATOM 428 CE3 TRP A 25 10.248 -2.823 3.843 1.00 0.55 C ATOM 429 CZ2 TRP A 25 12.927 -3.575 4.248 1.00 0.74 C ATOM 430 CZ3 TRP A 25 10.613 -3.548 4.993 1.00 0.73 C ATOM 431 CH2 TRP A 25 11.961 -3.881 5.220 1.00 0.84 C ATOM 0 H TRP A 25 8.069 0.592 0.512 1.00 0.34 H new ATOM 0 HA TRP A 25 9.780 0.455 2.725 1.00 0.32 H new ATOM 0 HB2 TRP A 25 9.082 -1.423 1.230 1.00 0.38 H new ATOM 0 HB3 TRP A 25 10.145 -0.791 -0.012 1.00 0.38 H new ATOM 0 HD1 TRP A 25 12.679 -1.371 0.150 1.00 0.50 H new ATOM 0 HE1 TRP A 25 14.207 -2.616 1.805 1.00 0.57 H new ATOM 0 HE3 TRP A 25 9.208 -2.583 3.680 1.00 0.55 H new ATOM 0 HZ2 TRP A 25 13.951 -3.895 4.375 1.00 0.74 H new ATOM 0 HZ3 TRP A 25 9.857 -3.849 5.703 1.00 0.73 H new ATOM 0 HH2 TRP A 25 12.252 -4.370 6.138 1.00 0.84 H new ATOM 442 N LYS A 26 10.996 2.154 0.201 1.00 0.35 N ATOM 443 CA LYS A 26 12.061 3.072 -0.186 1.00 0.41 C ATOM 444 C LYS A 26 12.139 4.311 0.729 1.00 0.52 C ATOM 445 O LYS A 26 13.064 5.105 0.587 1.00 0.90 O ATOM 446 CB LYS A 26 11.913 3.403 -1.682 1.00 0.68 C ATOM 447 CG LYS A 26 13.232 3.922 -2.292 1.00 0.87 C ATOM 448 CD LYS A 26 13.281 3.776 -3.825 1.00 1.69 C ATOM 449 CE LYS A 26 12.604 4.924 -4.589 1.00 2.29 C ATOM 450 NZ LYS A 26 13.470 6.120 -4.689 1.00 3.22 N ATOM 0 H LYS A 26 10.221 2.117 -0.461 1.00 0.35 H new ATOM 0 HA LYS A 26 13.027 2.588 -0.045 1.00 0.41 H new ATOM 0 HB2 LYS A 26 11.590 2.512 -2.220 1.00 0.68 H new ATOM 0 HB3 LYS A 26 11.133 4.154 -1.812 1.00 0.68 H new ATOM 0 HG2 LYS A 26 13.361 4.972 -2.028 1.00 0.87 H new ATOM 0 HG3 LYS A 26 14.068 3.378 -1.853 1.00 0.87 H new ATOM 0 HD2 LYS A 26 14.323 3.710 -4.139 1.00 1.69 H new ATOM 0 HD3 LYS A 26 12.803 2.837 -4.105 1.00 1.69 H new ATOM 0 HE2 LYS A 26 12.340 4.585 -5.591 1.00 2.29 H new ATOM 0 HE3 LYS A 26 11.674 5.192 -4.088 1.00 2.29 H new ATOM 0 HZ1 LYS A 26 12.971 6.867 -5.212 1.00 3.22 H new ATOM 0 HZ2 LYS A 26 13.702 6.461 -3.734 1.00 3.22 H new ATOM 0 HZ3 LYS A 26 14.347 5.873 -5.191 1.00 3.22 H new ATOM 464 N ALA A 27 11.191 4.470 1.664 1.00 0.36 N ATOM 465 CA ALA A 27 11.262 5.390 2.800 1.00 0.39 C ATOM 466 C ALA A 27 11.326 4.638 4.141 1.00 0.41 C ATOM 467 O ALA A 27 11.825 5.182 5.120 1.00 0.63 O ATOM 468 CB ALA A 27 10.037 6.307 2.794 1.00 0.40 C ATOM 0 H ALA A 27 10.321 3.938 1.645 1.00 0.36 H new ATOM 0 HA ALA A 27 12.175 5.976 2.697 1.00 0.39 H new ATOM 0 HB1 ALA A 27 10.091 6.992 3.640 1.00 0.40 H new ATOM 0 HB2 ALA A 27 10.015 6.878 1.866 1.00 0.40 H new ATOM 0 HB3 ALA A 27 9.132 5.705 2.871 1.00 0.40 H new ATOM 474 N LYS A 28 10.789 3.413 4.188 1.00 0.34 N ATOM 475 CA LYS A 28 10.540 2.602 5.369 1.00 0.36 C ATOM 476 C LYS A 28 9.492 3.244 6.286 1.00 0.42 C ATOM 477 O LYS A 28 9.771 3.504 7.454 1.00 0.71 O ATOM 478 CB LYS A 28 11.842 2.215 6.095 1.00 0.45 C ATOM 479 CG LYS A 28 12.666 1.201 5.291 1.00 0.67 C ATOM 480 CD LYS A 28 13.980 0.908 6.025 1.00 1.16 C ATOM 481 CE LYS A 28 14.632 -0.380 5.504 1.00 2.16 C ATOM 482 NZ LYS A 28 15.999 -0.555 6.040 1.00 3.10 N ATOM 0 H LYS A 28 10.499 2.935 3.335 1.00 0.34 H new ATOM 0 HA LYS A 28 10.107 1.659 5.035 1.00 0.36 H new ATOM 0 HB2 LYS A 28 12.439 3.110 6.271 1.00 0.45 H new ATOM 0 HB3 LYS A 28 11.602 1.795 7.072 1.00 0.45 H new ATOM 0 HG2 LYS A 28 12.099 0.280 5.158 1.00 0.67 H new ATOM 0 HG3 LYS A 28 12.874 1.594 4.296 1.00 0.67 H new ATOM 0 HD2 LYS A 28 14.667 1.745 5.895 1.00 1.16 H new ATOM 0 HD3 LYS A 28 13.789 0.815 7.094 1.00 1.16 H new ATOM 0 HE2 LYS A 28 14.019 -1.237 5.783 1.00 2.16 H new ATOM 0 HE3 LYS A 28 14.668 -0.355 4.415 1.00 2.16 H new ATOM 0 HZ1 LYS A 28 16.408 -1.435 5.667 1.00 3.10 H new ATOM 0 HZ2 LYS A 28 16.590 0.251 5.753 1.00 3.10 H new ATOM 0 HZ3 LYS A 28 15.961 -0.604 7.078 1.00 3.10 H new ATOM 496 N GLN A 29 8.267 3.458 5.779 1.00 0.29 N ATOM 497 CA GLN A 29 7.164 3.982 6.585 1.00 0.35 C ATOM 498 C GLN A 29 5.804 3.692 5.927 1.00 0.27 C ATOM 499 O GLN A 29 5.732 3.560 4.704 1.00 0.24 O ATOM 500 CB GLN A 29 7.382 5.488 6.817 1.00 0.48 C ATOM 501 CG GLN A 29 6.423 6.066 7.864 1.00 1.76 C ATOM 502 CD GLN A 29 6.949 7.364 8.467 1.00 1.67 C ATOM 503 OE1 GLN A 29 7.048 7.494 9.682 1.00 2.42 O ATOM 504 NE2 GLN A 29 7.301 8.336 7.631 1.00 1.40 N ATOM 0 H GLN A 29 8.019 3.273 4.807 1.00 0.29 H new ATOM 0 HA GLN A 29 7.151 3.478 7.551 1.00 0.35 H new ATOM 0 HB2 GLN A 29 8.410 5.658 7.138 1.00 0.48 H new ATOM 0 HB3 GLN A 29 7.250 6.020 5.875 1.00 0.48 H new ATOM 0 HG2 GLN A 29 5.451 6.248 7.404 1.00 1.76 H new ATOM 0 HG3 GLN A 29 6.269 5.334 8.657 1.00 1.76 H new ATOM 0 HE21 GLN A 29 7.208 8.201 6.624 1.00 1.40 H new ATOM 0 HE22 GLN A 29 7.664 9.216 7.996 1.00 1.40 H new ATOM 513 N CYS A 30 4.737 3.597 6.737 1.00 0.29 N ATOM 514 CA CYS A 30 3.357 3.452 6.264 1.00 0.29 C ATOM 515 C CYS A 30 2.822 4.817 5.842 1.00 0.31 C ATOM 516 O CYS A 30 2.982 5.771 6.598 1.00 0.35 O ATOM 517 CB CYS A 30 2.454 2.923 7.381 1.00 0.34 C ATOM 518 SG CYS A 30 2.734 1.231 7.928 1.00 0.37 S ATOM 0 H CYS A 30 4.814 3.619 7.754 1.00 0.29 H new ATOM 0 HA CYS A 30 3.356 2.753 5.427 1.00 0.29 H new ATOM 0 HB2 CYS A 30 2.563 3.580 8.244 1.00 0.34 H new ATOM 0 HB3 CYS A 30 1.420 3.004 7.047 1.00 0.34 H new ATOM 523 N LEU A 31 2.175 4.914 4.675 1.00 0.32 N ATOM 524 CA LEU A 31 1.713 6.170 4.081 1.00 0.32 C ATOM 525 C LEU A 31 0.379 5.943 3.363 1.00 0.28 C ATOM 526 O LEU A 31 0.168 4.834 2.869 1.00 0.32 O ATOM 527 CB LEU A 31 2.704 6.662 3.016 1.00 0.35 C ATOM 528 CG LEU A 31 4.167 6.825 3.447 1.00 0.34 C ATOM 529 CD1 LEU A 31 4.964 7.253 2.214 1.00 0.41 C ATOM 530 CD2 LEU A 31 4.376 7.893 4.521 1.00 0.34 C ATOM 0 H LEU A 31 1.953 4.098 4.104 1.00 0.32 H new ATOM 0 HA LEU A 31 1.617 6.899 4.886 1.00 0.32 H new ATOM 0 HB2 LEU A 31 2.674 5.966 2.178 1.00 0.35 H new ATOM 0 HB3 LEU A 31 2.351 7.624 2.644 1.00 0.35 H new ATOM 0 HG LEU A 31 4.490 5.873 3.867 1.00 0.34 H new ATOM 0 HD11 LEU A 31 6.012 7.379 2.484 1.00 0.41 H new ATOM 0 HD12 LEU A 31 4.877 6.489 1.442 1.00 0.41 H new ATOM 0 HD13 LEU A 31 4.571 8.197 1.836 1.00 0.41 H new ATOM 0 HD21 LEU A 31 5.434 7.951 4.775 1.00 0.34 H new ATOM 0 HD22 LEU A 31 4.040 8.859 4.144 1.00 0.34 H new ATOM 0 HD23 LEU A 31 3.803 7.631 5.411 1.00 0.34 H new ATOM 542 N PRO A 32 -0.493 6.965 3.270 1.00 0.23 N ATOM 543 CA PRO A 32 -1.722 6.925 2.483 1.00 0.20 C ATOM 544 C PRO A 32 -1.429 7.019 0.978 1.00 0.23 C ATOM 545 O PRO A 32 -0.359 7.484 0.588 1.00 0.32 O ATOM 546 CB PRO A 32 -2.530 8.144 2.941 1.00 0.22 C ATOM 547 CG PRO A 32 -1.457 9.148 3.357 1.00 0.28 C ATOM 548 CD PRO A 32 -0.342 8.263 3.915 1.00 0.24 C ATOM 0 HA PRO A 32 -2.258 5.988 2.633 1.00 0.20 H new ATOM 0 HB2 PRO A 32 -3.156 8.535 2.139 1.00 0.22 H new ATOM 0 HB3 PRO A 32 -3.192 7.898 3.771 1.00 0.22 H new ATOM 0 HG2 PRO A 32 -1.113 9.742 2.511 1.00 0.28 H new ATOM 0 HG3 PRO A 32 -1.829 9.846 4.107 1.00 0.28 H new ATOM 0 HD2 PRO A 32 0.638 8.691 3.704 1.00 0.24 H new ATOM 0 HD3 PRO A 32 -0.423 8.171 4.998 1.00 0.24 H new ATOM 556 N PHE A 33 -2.394 6.625 0.133 1.00 0.20 N ATOM 557 CA PHE A 33 -2.409 6.865 -1.311 1.00 0.21 C ATOM 558 C PHE A 33 -3.806 6.547 -1.872 1.00 0.19 C ATOM 559 O PHE A 33 -4.669 6.139 -1.097 1.00 0.24 O ATOM 560 CB PHE A 33 -1.310 6.053 -2.009 1.00 0.24 C ATOM 561 CG PHE A 33 -1.613 4.584 -2.233 1.00 0.24 C ATOM 562 CD1 PHE A 33 -1.661 3.674 -1.162 1.00 0.30 C ATOM 563 CD2 PHE A 33 -1.769 4.112 -3.545 1.00 0.40 C ATOM 564 CE1 PHE A 33 -1.739 2.293 -1.421 1.00 0.47 C ATOM 565 CE2 PHE A 33 -1.788 2.735 -3.806 1.00 0.54 C ATOM 566 CZ PHE A 33 -1.723 1.823 -2.746 1.00 0.58 C ATOM 0 H PHE A 33 -3.215 6.111 0.453 1.00 0.20 H new ATOM 0 HA PHE A 33 -2.197 7.916 -1.506 1.00 0.21 H new ATOM 0 HB2 PHE A 33 -1.104 6.513 -2.975 1.00 0.24 H new ATOM 0 HB3 PHE A 33 -0.397 6.130 -1.418 1.00 0.24 H new ATOM 0 HD1 PHE A 33 -1.638 4.034 -0.144 1.00 0.30 H new ATOM 0 HD2 PHE A 33 -1.875 4.814 -4.359 1.00 0.40 H new ATOM 0 HE1 PHE A 33 -1.811 1.594 -0.601 1.00 0.47 H new ATOM 0 HE2 PHE A 33 -1.853 2.378 -4.823 1.00 0.54 H new ATOM 0 HZ PHE A 33 -1.661 0.763 -2.945 1.00 0.58 H new ATOM 576 N ASP A 34 -4.032 6.710 -3.189 1.00 0.19 N ATOM 577 CA ASP A 34 -5.266 6.307 -3.865 1.00 0.26 C ATOM 578 C ASP A 34 -4.889 5.122 -4.741 1.00 0.31 C ATOM 579 O ASP A 34 -4.189 5.288 -5.737 1.00 0.48 O ATOM 580 CB ASP A 34 -5.845 7.436 -4.751 1.00 0.38 C ATOM 581 CG ASP A 34 -7.153 8.054 -4.261 1.00 0.65 C ATOM 582 OD1 ASP A 34 -8.062 7.273 -3.913 1.00 1.83 O ATOM 583 OD2 ASP A 34 -7.285 9.294 -4.348 1.00 1.71 O ATOM 0 H ASP A 34 -3.348 7.132 -3.817 1.00 0.19 H new ATOM 0 HA ASP A 34 -6.034 6.065 -3.130 1.00 0.26 H new ATOM 0 HB2 ASP A 34 -5.099 8.227 -4.834 1.00 0.38 H new ATOM 0 HB3 ASP A 34 -6.004 7.041 -5.754 1.00 0.38 H new ATOM 588 N TYR A 35 -5.320 3.925 -4.371 1.00 0.30 N ATOM 589 CA TYR A 35 -5.158 2.738 -5.184 1.00 0.30 C ATOM 590 C TYR A 35 -6.144 2.789 -6.352 1.00 0.29 C ATOM 591 O TYR A 35 -7.231 3.334 -6.200 1.00 0.30 O ATOM 592 CB TYR A 35 -5.418 1.519 -4.300 1.00 0.32 C ATOM 593 CG TYR A 35 -5.339 0.219 -5.060 1.00 0.33 C ATOM 594 CD1 TYR A 35 -4.171 -0.081 -5.779 1.00 0.43 C ATOM 595 CD2 TYR A 35 -6.456 -0.635 -5.141 1.00 0.43 C ATOM 596 CE1 TYR A 35 -4.149 -1.172 -6.655 1.00 0.48 C ATOM 597 CE2 TYR A 35 -6.383 -1.799 -5.923 1.00 0.61 C ATOM 598 CZ TYR A 35 -5.253 -2.032 -6.719 1.00 0.60 C ATOM 599 OH TYR A 35 -5.241 -3.085 -7.574 1.00 0.91 O ATOM 0 H TYR A 35 -5.797 3.753 -3.486 1.00 0.30 H new ATOM 0 HA TYR A 35 -4.150 2.678 -5.593 1.00 0.30 H new ATOM 0 HB2 TYR A 35 -4.692 1.504 -3.487 1.00 0.32 H new ATOM 0 HB3 TYR A 35 -6.404 1.609 -3.845 1.00 0.32 H new ATOM 0 HD1 TYR A 35 -3.289 0.530 -5.656 1.00 0.43 H new ATOM 0 HD2 TYR A 35 -7.363 -0.396 -4.605 1.00 0.43 H new ATOM 0 HE1 TYR A 35 -3.285 -1.350 -7.279 1.00 0.48 H new ATOM 0 HE2 TYR A 35 -7.194 -2.512 -5.911 1.00 0.61 H new ATOM 0 HH TYR A 35 -6.082 -3.581 -7.494 1.00 0.91 H new ATOM 609 N SER A 36 -5.801 2.224 -7.515 1.00 0.37 N ATOM 610 CA SER A 36 -6.718 2.247 -8.643 1.00 0.50 C ATOM 611 C SER A 36 -7.916 1.326 -8.377 1.00 0.62 C ATOM 612 O SER A 36 -9.000 1.781 -8.022 1.00 1.02 O ATOM 613 CB SER A 36 -5.987 1.940 -9.959 1.00 0.51 C ATOM 614 OG SER A 36 -5.514 0.604 -10.016 1.00 0.48 O ATOM 0 H SER A 36 -4.912 1.756 -7.691 1.00 0.37 H new ATOM 0 HA SER A 36 -7.120 3.254 -8.757 1.00 0.50 H new ATOM 0 HB2 SER A 36 -6.661 2.120 -10.796 1.00 0.51 H new ATOM 0 HB3 SER A 36 -5.147 2.625 -10.073 1.00 0.51 H new ATOM 0 HG SER A 36 -4.636 0.549 -9.584 1.00 0.48 H new ATOM 620 N GLY A 37 -7.724 0.022 -8.571 1.00 0.69 N ATOM 621 CA GLY A 37 -8.786 -0.968 -8.450 1.00 0.83 C ATOM 622 C GLY A 37 -8.332 -2.381 -8.822 1.00 0.67 C ATOM 623 O GLY A 37 -8.859 -3.351 -8.284 1.00 1.05 O ATOM 0 H GLY A 37 -6.819 -0.377 -8.818 1.00 0.69 H new ATOM 0 HA2 GLY A 37 -9.158 -0.970 -7.426 1.00 0.83 H new ATOM 0 HA3 GLY A 37 -9.619 -0.679 -9.091 1.00 0.83 H new ATOM 627 N CYS A 38 -7.370 -2.503 -9.742 1.00 0.46 N ATOM 628 CA CYS A 38 -6.862 -3.771 -10.253 1.00 0.56 C ATOM 629 C CYS A 38 -5.344 -3.676 -10.434 1.00 0.49 C ATOM 630 O CYS A 38 -4.771 -2.602 -10.248 1.00 0.97 O ATOM 631 CB CYS A 38 -7.582 -4.163 -11.551 1.00 1.14 C ATOM 632 SG CYS A 38 -7.431 -3.065 -12.989 1.00 1.21 S ATOM 0 H CYS A 38 -6.912 -1.694 -10.162 1.00 0.46 H new ATOM 0 HA CYS A 38 -7.066 -4.564 -9.534 1.00 0.56 H new ATOM 0 HB2 CYS A 38 -7.221 -5.148 -11.846 1.00 1.14 H new ATOM 0 HB3 CYS A 38 -8.643 -4.268 -11.323 1.00 1.14 H new ATOM 637 N GLY A 39 -4.673 -4.808 -10.683 1.00 0.50 N ATOM 638 CA GLY A 39 -3.219 -4.933 -10.818 1.00 0.55 C ATOM 639 C GLY A 39 -2.404 -4.237 -9.719 1.00 0.72 C ATOM 640 O GLY A 39 -1.373 -3.609 -10.002 1.00 1.56 O ATOM 0 H GLY A 39 -5.152 -5.701 -10.801 1.00 0.50 H new ATOM 0 HA2 GLY A 39 -2.960 -5.992 -10.827 1.00 0.55 H new ATOM 0 HA3 GLY A 39 -2.922 -4.524 -11.784 1.00 0.55 H new ATOM 644 N GLY A 40 -2.858 -4.386 -8.468 1.00 0.41 N ATOM 645 CA GLY A 40 -2.157 -3.938 -7.273 1.00 0.37 C ATOM 646 C GLY A 40 -1.176 -5.005 -6.789 1.00 0.45 C ATOM 647 O GLY A 40 -0.791 -5.888 -7.552 1.00 0.93 O ATOM 0 H GLY A 40 -3.750 -4.836 -8.261 1.00 0.41 H new ATOM 0 HA2 GLY A 40 -1.620 -3.013 -7.486 1.00 0.37 H new ATOM 0 HA3 GLY A 40 -2.877 -3.715 -6.485 1.00 0.37 H new ATOM 651 N ASN A 41 -0.788 -4.929 -5.512 1.00 0.39 N ATOM 652 CA ASN A 41 0.029 -5.923 -4.825 1.00 0.37 C ATOM 653 C ASN A 41 -0.533 -6.167 -3.418 1.00 0.36 C ATOM 654 O ASN A 41 -1.632 -5.702 -3.105 1.00 0.42 O ATOM 655 CB ASN A 41 1.495 -5.462 -4.796 1.00 0.36 C ATOM 656 CG ASN A 41 1.729 -4.192 -3.977 1.00 0.36 C ATOM 657 OD1 ASN A 41 0.949 -3.842 -3.100 1.00 0.39 O ATOM 658 ND2 ASN A 41 2.808 -3.478 -4.263 1.00 0.42 N ATOM 0 H ASN A 41 -1.045 -4.146 -4.912 1.00 0.39 H new ATOM 0 HA ASN A 41 -0.003 -6.872 -5.361 1.00 0.37 H new ATOM 0 HB2 ASN A 41 2.110 -6.264 -4.388 1.00 0.36 H new ATOM 0 HB3 ASN A 41 1.832 -5.291 -5.818 1.00 0.36 H new ATOM 0 HD21 ASN A 41 3.002 -2.619 -3.749 1.00 0.42 H new ATOM 0 HD22 ASN A 41 3.445 -3.788 -4.997 1.00 0.42 H new ATOM 665 N ALA A 42 0.236 -6.871 -2.578 1.00 0.34 N ATOM 666 CA ALA A 42 -0.135 -7.198 -1.205 1.00 0.33 C ATOM 667 C ALA A 42 0.180 -6.059 -0.222 1.00 0.32 C ATOM 668 O ALA A 42 -0.331 -6.051 0.896 1.00 0.45 O ATOM 669 CB ALA A 42 0.584 -8.491 -0.797 1.00 0.41 C ATOM 0 H ALA A 42 1.151 -7.234 -2.844 1.00 0.34 H new ATOM 0 HA ALA A 42 -1.215 -7.341 -1.164 1.00 0.33 H new ATOM 0 HB1 ALA A 42 0.316 -8.748 0.228 1.00 0.41 H new ATOM 0 HB2 ALA A 42 0.285 -9.300 -1.464 1.00 0.41 H new ATOM 0 HB3 ALA A 42 1.662 -8.345 -0.865 1.00 0.41 H new ATOM 675 N ASN A 43 1.016 -5.091 -0.610 1.00 0.38 N ATOM 676 CA ASN A 43 1.415 -3.987 0.255 1.00 0.42 C ATOM 677 C ASN A 43 0.328 -2.916 0.236 1.00 0.49 C ATOM 678 O ASN A 43 0.549 -1.811 -0.251 1.00 0.68 O ATOM 679 CB ASN A 43 2.758 -3.415 -0.225 1.00 0.46 C ATOM 680 CG ASN A 43 3.388 -2.472 0.789 1.00 0.40 C ATOM 681 OD1 ASN A 43 2.832 -2.196 1.847 1.00 0.40 O ATOM 682 ND2 ASN A 43 4.562 -1.948 0.468 1.00 0.39 N ATOM 0 H ASN A 43 1.435 -5.055 -1.539 1.00 0.38 H new ATOM 0 HA ASN A 43 1.540 -4.340 1.279 1.00 0.42 H new ATOM 0 HB2 ASN A 43 3.446 -4.235 -0.429 1.00 0.46 H new ATOM 0 HB3 ASN A 43 2.607 -2.884 -1.165 1.00 0.46 H new ATOM 0 HD21 ASN A 43 5.023 -1.300 1.107 1.00 0.39 H new ATOM 0 HD22 ASN A 43 5.005 -2.193 -0.418 1.00 0.39 H new ATOM 689 N ARG A 44 -0.873 -3.253 0.706 1.00 0.43 N ATOM 690 CA ARG A 44 -2.026 -2.380 0.577 1.00 0.47 C ATOM 691 C ARG A 44 -3.016 -2.675 1.701 1.00 0.41 C ATOM 692 O ARG A 44 -3.477 -3.803 1.850 1.00 0.53 O ATOM 693 CB ARG A 44 -2.638 -2.562 -0.812 1.00 0.74 C ATOM 694 CG ARG A 44 -3.712 -1.504 -1.080 1.00 0.31 C ATOM 695 CD ARG A 44 -4.076 -1.489 -2.563 1.00 0.35 C ATOM 696 NE ARG A 44 -4.354 -2.841 -3.071 1.00 1.09 N ATOM 697 CZ ARG A 44 -5.539 -3.468 -3.036 1.00 3.01 C ATOM 698 NH1 ARG A 44 -6.619 -2.843 -2.556 1.00 4.20 N ATOM 699 NH2 ARG A 44 -5.630 -4.729 -3.476 1.00 3.91 N ATOM 0 H ARG A 44 -1.067 -4.134 1.183 1.00 0.43 H new ATOM 0 HA ARG A 44 -1.734 -1.334 0.673 1.00 0.47 H new ATOM 0 HB2 ARG A 44 -1.857 -2.493 -1.569 1.00 0.74 H new ATOM 0 HB3 ARG A 44 -3.074 -3.557 -0.894 1.00 0.74 H new ATOM 0 HG2 ARG A 44 -4.599 -1.715 -0.482 1.00 0.31 H new ATOM 0 HG3 ARG A 44 -3.350 -0.522 -0.777 1.00 0.31 H new ATOM 0 HD2 ARG A 44 -4.950 -0.856 -2.716 1.00 0.35 H new ATOM 0 HD3 ARG A 44 -3.259 -1.047 -3.133 1.00 0.35 H new ATOM 0 HE ARG A 44 -3.574 -3.348 -3.488 1.00 1.09 H new ATOM 0 HH11 ARG A 44 -6.544 -1.885 -2.214 1.00 4.20 H new ATOM 0 HH12 ARG A 44 -7.518 -3.324 -2.532 1.00 4.20 H new ATOM 0 HH21 ARG A 44 -4.802 -5.205 -3.834 1.00 3.91 H new ATOM 0 HH22 ARG A 44 -6.527 -5.214 -3.453 1.00 3.91 H new ATOM 713 N PHE A 45 -3.321 -1.644 2.485 1.00 0.38 N ATOM 714 CA PHE A 45 -4.030 -1.707 3.748 1.00 0.38 C ATOM 715 C PHE A 45 -5.123 -0.653 3.723 1.00 0.35 C ATOM 716 O PHE A 45 -4.894 0.459 3.256 1.00 0.30 O ATOM 717 CB PHE A 45 -3.025 -1.419 4.864 1.00 0.37 C ATOM 718 CG PHE A 45 -1.841 -2.366 4.882 1.00 0.44 C ATOM 719 CD1 PHE A 45 -1.948 -3.610 5.527 1.00 0.55 C ATOM 720 CD2 PHE A 45 -0.644 -2.024 4.224 1.00 0.46 C ATOM 721 CE1 PHE A 45 -0.843 -4.477 5.578 1.00 0.66 C ATOM 722 CE2 PHE A 45 0.471 -2.876 4.301 1.00 0.60 C ATOM 723 CZ PHE A 45 0.372 -4.102 4.979 1.00 0.69 C ATOM 0 H PHE A 45 -3.062 -0.689 2.236 1.00 0.38 H new ATOM 0 HA PHE A 45 -4.481 -2.685 3.915 1.00 0.38 H new ATOM 0 HB2 PHE A 45 -2.660 -0.398 4.756 1.00 0.37 H new ATOM 0 HB3 PHE A 45 -3.537 -1.475 5.825 1.00 0.37 H new ATOM 0 HD1 PHE A 45 -2.882 -3.901 5.985 1.00 0.55 H new ATOM 0 HD2 PHE A 45 -0.583 -1.105 3.659 1.00 0.46 H new ATOM 0 HE1 PHE A 45 -0.927 -5.431 6.077 1.00 0.66 H new ATOM 0 HE2 PHE A 45 1.404 -2.588 3.839 1.00 0.60 H new ATOM 0 HZ PHE A 45 1.229 -4.756 5.040 1.00 0.69 H new ATOM 733 N LYS A 46 -6.309 -0.983 4.231 1.00 0.44 N ATOM 734 CA LYS A 46 -7.372 0.003 4.351 1.00 0.45 C ATOM 735 C LYS A 46 -7.023 1.058 5.404 1.00 0.44 C ATOM 736 O LYS A 46 -7.558 2.162 5.340 1.00 0.49 O ATOM 737 CB LYS A 46 -8.712 -0.683 4.649 1.00 0.49 C ATOM 738 CG LYS A 46 -9.240 -1.401 3.399 1.00 1.71 C ATOM 739 CD LYS A 46 -10.663 -1.940 3.625 1.00 2.16 C ATOM 740 CE LYS A 46 -10.714 -3.460 3.839 1.00 3.34 C ATOM 741 NZ LYS A 46 -10.415 -4.210 2.600 1.00 4.61 N ATOM 0 H LYS A 46 -6.553 -1.916 4.562 1.00 0.44 H new ATOM 0 HA LYS A 46 -7.474 0.522 3.398 1.00 0.45 H new ATOM 0 HB2 LYS A 46 -8.588 -1.399 5.461 1.00 0.49 H new ATOM 0 HB3 LYS A 46 -9.439 0.057 4.985 1.00 0.49 H new ATOM 0 HG2 LYS A 46 -9.239 -0.713 2.554 1.00 1.71 H new ATOM 0 HG3 LYS A 46 -8.574 -2.224 3.141 1.00 1.71 H new ATOM 0 HD2 LYS A 46 -11.098 -1.444 4.493 1.00 2.16 H new ATOM 0 HD3 LYS A 46 -11.282 -1.681 2.766 1.00 2.16 H new ATOM 0 HE2 LYS A 46 -9.999 -3.740 4.613 1.00 3.34 H new ATOM 0 HE3 LYS A 46 -11.703 -3.741 4.202 1.00 3.34 H new ATOM 0 HZ1 LYS A 46 -10.527 -5.229 2.775 1.00 4.61 H new ATOM 0 HZ2 LYS A 46 -11.070 -3.914 1.848 1.00 4.61 H new ATOM 0 HZ3 LYS A 46 -9.437 -4.015 2.304 1.00 4.61 H new ATOM 755 N THR A 47 -6.144 0.737 6.361 1.00 0.39 N ATOM 756 CA THR A 47 -5.815 1.651 7.446 1.00 0.35 C ATOM 757 C THR A 47 -4.306 1.736 7.663 1.00 0.26 C ATOM 758 O THR A 47 -3.569 0.771 7.435 1.00 0.31 O ATOM 759 CB THR A 47 -6.537 1.238 8.737 1.00 0.41 C ATOM 760 OG1 THR A 47 -5.981 0.044 9.249 1.00 0.46 O ATOM 761 CG2 THR A 47 -8.042 1.044 8.533 1.00 0.63 C ATOM 0 H THR A 47 -5.649 -0.154 6.400 1.00 0.39 H new ATOM 0 HA THR A 47 -6.161 2.646 7.165 1.00 0.35 H new ATOM 0 HB THR A 47 -6.398 2.054 9.447 1.00 0.41 H new ATOM 0 HG1 THR A 47 -6.545 -0.294 9.976 1.00 0.46 H new ATOM 0 HG21 THR A 47 -8.503 0.753 9.477 1.00 0.63 H new ATOM 0 HG22 THR A 47 -8.485 1.977 8.186 1.00 0.63 H new ATOM 0 HG23 THR A 47 -8.211 0.264 7.791 1.00 0.63 H new ATOM 769 N ILE A 48 -3.852 2.896 8.153 1.00 0.25 N ATOM 770 CA ILE A 48 -2.494 3.064 8.644 1.00 0.22 C ATOM 771 C ILE A 48 -2.211 2.053 9.739 1.00 0.25 C ATOM 772 O ILE A 48 -1.097 1.557 9.826 1.00 0.29 O ATOM 773 CB ILE A 48 -2.275 4.497 9.178 1.00 0.36 C ATOM 774 CG1 ILE A 48 -0.785 4.846 9.322 1.00 0.69 C ATOM 775 CG2 ILE A 48 -2.924 4.691 10.553 1.00 0.51 C ATOM 776 CD1 ILE A 48 -0.161 5.223 7.981 1.00 1.03 C ATOM 0 H ILE A 48 -4.422 3.740 8.217 1.00 0.25 H new ATOM 0 HA ILE A 48 -1.806 2.899 7.815 1.00 0.22 H new ATOM 0 HB ILE A 48 -2.737 5.153 8.440 1.00 0.36 H new ATOM 0 HG12 ILE A 48 -0.671 5.674 10.022 1.00 0.69 H new ATOM 0 HG13 ILE A 48 -0.251 3.995 9.745 1.00 0.69 H new ATOM 0 HG21 ILE A 48 -2.750 5.710 10.897 1.00 0.51 H new ATOM 0 HG22 ILE A 48 -3.997 4.512 10.478 1.00 0.51 H new ATOM 0 HG23 ILE A 48 -2.488 3.989 11.263 1.00 0.51 H new ATOM 0 HD11 ILE A 48 0.893 5.463 8.125 1.00 1.03 H new ATOM 0 HD12 ILE A 48 -0.251 4.385 7.289 1.00 1.03 H new ATOM 0 HD13 ILE A 48 -0.678 6.090 7.570 1.00 1.03 H new ATOM 788 N GLU A 49 -3.189 1.785 10.607 1.00 0.31 N ATOM 789 CA GLU A 49 -2.951 0.942 11.755 1.00 0.37 C ATOM 790 C GLU A 49 -2.750 -0.494 11.305 1.00 0.36 C ATOM 791 O GLU A 49 -1.882 -1.160 11.851 1.00 0.41 O ATOM 792 CB GLU A 49 -4.019 1.126 12.838 1.00 0.42 C ATOM 793 CG GLU A 49 -5.452 0.885 12.353 1.00 2.36 C ATOM 794 CD GLU A 49 -6.469 1.161 13.452 1.00 3.35 C ATOM 795 OE1 GLU A 49 -6.076 1.050 14.634 1.00 3.76 O ATOM 796 OE2 GLU A 49 -7.612 1.494 13.076 1.00 4.80 O ATOM 0 H GLU A 49 -4.142 2.141 10.529 1.00 0.31 H new ATOM 0 HA GLU A 49 -2.026 1.249 12.243 1.00 0.37 H new ATOM 0 HB2 GLU A 49 -3.807 0.444 13.662 1.00 0.42 H new ATOM 0 HB3 GLU A 49 -3.947 2.138 13.235 1.00 0.42 H new ATOM 0 HG2 GLU A 49 -5.659 1.525 11.496 1.00 2.36 H new ATOM 0 HG3 GLU A 49 -5.553 -0.146 12.013 1.00 2.36 H new ATOM 803 N GLU A 50 -3.468 -0.959 10.279 1.00 0.33 N ATOM 804 CA GLU A 50 -3.226 -2.293 9.752 1.00 0.35 C ATOM 805 C GLU A 50 -1.793 -2.375 9.196 1.00 0.27 C ATOM 806 O GLU A 50 -1.037 -3.284 9.550 1.00 0.34 O ATOM 807 CB GLU A 50 -4.302 -2.644 8.714 1.00 0.47 C ATOM 808 CG GLU A 50 -4.297 -4.131 8.343 1.00 1.44 C ATOM 809 CD GLU A 50 -5.013 -4.962 9.397 1.00 2.09 C ATOM 810 OE1 GLU A 50 -4.338 -5.355 10.372 1.00 3.38 O ATOM 811 OE2 GLU A 50 -6.231 -5.164 9.211 1.00 2.79 O ATOM 0 H GLU A 50 -4.207 -0.438 9.808 1.00 0.33 H new ATOM 0 HA GLU A 50 -3.301 -3.038 10.544 1.00 0.35 H new ATOM 0 HB2 GLU A 50 -5.282 -2.374 9.106 1.00 0.47 H new ATOM 0 HB3 GLU A 50 -4.143 -2.048 7.815 1.00 0.47 H new ATOM 0 HG2 GLU A 50 -4.781 -4.269 7.376 1.00 1.44 H new ATOM 0 HG3 GLU A 50 -3.269 -4.479 8.238 1.00 1.44 H new ATOM 818 N CYS A 51 -1.394 -1.398 8.364 1.00 0.19 N ATOM 819 CA CYS A 51 -0.021 -1.341 7.853 1.00 0.19 C ATOM 820 C CYS A 51 0.981 -1.361 9.008 1.00 0.22 C ATOM 821 O CYS A 51 1.895 -2.190 9.048 1.00 0.26 O ATOM 822 CB CYS A 51 0.205 -0.119 6.949 1.00 0.23 C ATOM 823 SG CYS A 51 1.910 0.082 6.400 1.00 0.35 S ATOM 0 H CYS A 51 -1.999 -0.645 8.036 1.00 0.19 H new ATOM 0 HA CYS A 51 0.139 -2.227 7.238 1.00 0.19 H new ATOM 0 HB2 CYS A 51 -0.440 -0.203 6.074 1.00 0.23 H new ATOM 0 HB3 CYS A 51 -0.101 0.779 7.486 1.00 0.23 H new ATOM 828 N ARG A 52 0.789 -0.449 9.964 1.00 0.28 N ATOM 829 CA ARG A 52 1.657 -0.322 11.121 1.00 0.47 C ATOM 830 C ARG A 52 1.741 -1.638 11.896 1.00 0.51 C ATOM 831 O ARG A 52 2.831 -2.052 12.273 1.00 0.64 O ATOM 832 CB ARG A 52 1.145 0.835 11.980 1.00 0.64 C ATOM 833 CG ARG A 52 2.071 1.192 13.152 1.00 1.07 C ATOM 834 CD ARG A 52 2.442 2.682 13.131 1.00 0.77 C ATOM 835 NE ARG A 52 1.257 3.558 13.053 1.00 1.22 N ATOM 836 CZ ARG A 52 0.441 3.868 14.073 1.00 2.39 C ATOM 837 NH1 ARG A 52 0.657 3.338 15.280 1.00 2.87 N ATOM 838 NH2 ARG A 52 -0.585 4.703 13.876 1.00 3.40 N ATOM 0 H ARG A 52 0.021 0.222 9.951 1.00 0.28 H new ATOM 0 HA ARG A 52 2.676 -0.100 10.806 1.00 0.47 H new ATOM 0 HB2 ARG A 52 1.016 1.715 11.349 1.00 0.64 H new ATOM 0 HB3 ARG A 52 0.161 0.577 12.372 1.00 0.64 H new ATOM 0 HG2 ARG A 52 1.580 0.950 14.094 1.00 1.07 H new ATOM 0 HG3 ARG A 52 2.977 0.588 13.101 1.00 1.07 H new ATOM 0 HD2 ARG A 52 3.011 2.924 14.029 1.00 0.77 H new ATOM 0 HD3 ARG A 52 3.092 2.879 12.279 1.00 0.77 H new ATOM 0 HE ARG A 52 1.038 3.964 12.143 1.00 1.22 H new ATOM 0 HH11 ARG A 52 1.440 2.700 15.424 1.00 2.87 H new ATOM 0 HH12 ARG A 52 0.039 3.571 16.057 1.00 2.87 H new ATOM 0 HH21 ARG A 52 -0.747 5.103 12.952 1.00 3.40 H new ATOM 0 HH22 ARG A 52 -1.206 4.940 14.650 1.00 3.40 H new ATOM 852 N ARG A 53 0.603 -2.294 12.125 1.00 0.50 N ATOM 853 CA ARG A 53 0.534 -3.555 12.851 1.00 0.63 C ATOM 854 C ARG A 53 1.296 -4.644 12.092 1.00 0.45 C ATOM 855 O ARG A 53 1.959 -5.478 12.700 1.00 0.47 O ATOM 856 CB ARG A 53 -0.934 -3.969 13.061 1.00 0.91 C ATOM 857 CG ARG A 53 -1.145 -4.790 14.340 1.00 1.43 C ATOM 858 CD ARG A 53 -1.496 -3.856 15.507 1.00 1.91 C ATOM 859 NE ARG A 53 -1.824 -4.613 16.724 1.00 2.59 N ATOM 860 CZ ARG A 53 -2.550 -4.141 17.753 1.00 3.58 C ATOM 861 NH1 ARG A 53 -2.999 -2.878 17.740 1.00 4.29 N ATOM 862 NH2 ARG A 53 -2.826 -4.933 18.795 1.00 4.55 N ATOM 0 H ARG A 53 -0.306 -1.958 11.806 1.00 0.50 H new ATOM 0 HA ARG A 53 0.999 -3.424 13.828 1.00 0.63 H new ATOM 0 HB2 ARG A 53 -1.556 -3.075 13.102 1.00 0.91 H new ATOM 0 HB3 ARG A 53 -1.269 -4.551 12.202 1.00 0.91 H new ATOM 0 HG2 ARG A 53 -1.945 -5.515 14.190 1.00 1.43 H new ATOM 0 HG3 ARG A 53 -0.242 -5.355 14.573 1.00 1.43 H new ATOM 0 HD2 ARG A 53 -0.656 -3.190 15.707 1.00 1.91 H new ATOM 0 HD3 ARG A 53 -2.342 -3.227 15.229 1.00 1.91 H new ATOM 0 HE ARG A 53 -1.474 -5.569 16.793 1.00 2.59 H new ATOM 0 HH11 ARG A 53 -2.790 -2.271 16.947 1.00 4.29 H new ATOM 0 HH12 ARG A 53 -3.549 -2.524 18.523 1.00 4.29 H new ATOM 0 HH21 ARG A 53 -2.486 -5.895 18.809 1.00 4.55 H new ATOM 0 HH22 ARG A 53 -3.377 -4.575 19.576 1.00 4.55 H new ATOM 876 N THR A 54 1.161 -4.661 10.764 1.00 0.38 N ATOM 877 CA THR A 54 1.723 -5.714 9.937 1.00 0.39 C ATOM 878 C THR A 54 3.245 -5.580 9.848 1.00 0.36 C ATOM 879 O THR A 54 3.968 -6.569 10.010 1.00 0.44 O ATOM 880 CB THR A 54 1.081 -5.675 8.543 1.00 0.42 C ATOM 881 OG1 THR A 54 -0.327 -5.804 8.636 1.00 0.48 O ATOM 882 CG2 THR A 54 1.597 -6.819 7.660 1.00 0.55 C ATOM 0 H THR A 54 0.659 -3.944 10.240 1.00 0.38 H new ATOM 0 HA THR A 54 1.505 -6.679 10.394 1.00 0.39 H new ATOM 0 HB THR A 54 1.347 -4.715 8.100 1.00 0.42 H new ATOM 0 HG1 THR A 54 -0.712 -4.962 8.958 1.00 0.48 H new ATOM 0 HG21 THR A 54 1.124 -6.764 6.680 1.00 0.55 H new ATOM 0 HG22 THR A 54 2.678 -6.732 7.547 1.00 0.55 H new ATOM 0 HG23 THR A 54 1.357 -7.775 8.126 1.00 0.55 H new ATOM 890 N CYS A 55 3.741 -4.382 9.513 1.00 0.30 N ATOM 891 CA CYS A 55 5.140 -4.216 9.116 1.00 0.32 C ATOM 892 C CYS A 55 6.031 -3.732 10.256 1.00 0.31 C ATOM 893 O CYS A 55 6.943 -4.461 10.657 1.00 0.57 O ATOM 894 CB CYS A 55 5.282 -3.437 7.813 1.00 0.40 C ATOM 895 SG CYS A 55 6.918 -3.674 7.073 1.00 1.48 S ATOM 0 H CYS A 55 3.196 -3.520 9.510 1.00 0.30 H new ATOM 0 HA CYS A 55 5.527 -5.209 8.888 1.00 0.32 H new ATOM 0 HB2 CYS A 55 4.514 -3.759 7.110 1.00 0.40 H new ATOM 0 HB3 CYS A 55 5.117 -2.376 8.002 1.00 0.40 H new ATOM 900 N VAL A 56 5.651 -2.608 10.870 1.00 0.35 N ATOM 901 CA VAL A 56 6.198 -2.142 12.141 1.00 0.34 C ATOM 902 C VAL A 56 5.654 -3.031 13.278 1.00 0.43 C ATOM 903 O VAL A 56 4.923 -3.988 13.021 1.00 0.52 O ATOM 904 CB VAL A 56 5.868 -0.643 12.324 1.00 0.36 C ATOM 905 CG1 VAL A 56 6.691 0.041 13.426 1.00 0.50 C ATOM 906 CG2 VAL A 56 6.094 0.133 11.017 1.00 0.42 C ATOM 0 H VAL A 56 4.939 -1.986 10.487 1.00 0.35 H new ATOM 0 HA VAL A 56 7.284 -2.228 12.158 1.00 0.34 H new ATOM 0 HB VAL A 56 4.819 -0.620 12.618 1.00 0.36 H new ATOM 0 HG11 VAL A 56 6.404 1.090 13.496 1.00 0.50 H new ATOM 0 HG12 VAL A 56 6.502 -0.451 14.380 1.00 0.50 H new ATOM 0 HG13 VAL A 56 7.752 -0.030 13.185 1.00 0.50 H new ATOM 0 HG21 VAL A 56 5.855 1.185 11.172 1.00 0.42 H new ATOM 0 HG22 VAL A 56 7.137 0.039 10.714 1.00 0.42 H new ATOM 0 HG23 VAL A 56 5.451 -0.274 10.236 1.00 0.42 H new ATOM 916 N GLY A 57 6.118 -2.815 14.511 1.00 0.62 N ATOM 917 CA GLY A 57 5.890 -3.693 15.645 1.00 1.13 C ATOM 918 C GLY A 57 7.256 -3.957 16.268 1.00 3.12 C ATOM 919 O GLY A 57 7.687 -5.109 16.238 1.00 4.60 O ATOM 0 H GLY A 57 6.679 -1.997 14.748 1.00 0.62 H new ATOM 0 HA2 GLY A 57 5.218 -3.229 16.366 1.00 1.13 H new ATOM 0 HA3 GLY A 57 5.422 -4.625 15.327 1.00 1.13 H new