USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 78 HIS HE2 : A 78 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 61 LYS NZ :NH3+ 167:sc= 1.33 (180deg=1.12) USER MOD Single : A 67 LYS NZ :NH3+ 151:sc= -0.0396 (180deg=-1.05) USER MOD Single : A 68 GLN : amide:sc= -2.01! C(o=-2!,f=-3.7!) USER MOD Single : A 70 THR OG1 : rot -33:sc= 0.13 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -0.224 K(o=-0.22,f=-2.1!) USER MOD Single : A 76 LYS NZ :NH3+ -178:sc= 0.957 (180deg=0.78) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 168:sc= -0.0424 (180deg=-0.242) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 58 9.189 6.658 5.069 1.00 1.54 N ATOM 2 CA GLY A 58 10.192 5.738 4.487 1.00 1.10 C ATOM 3 C GLY A 58 9.578 4.444 4.023 1.00 0.80 C ATOM 4 O GLY A 58 8.366 4.384 3.820 1.00 0.71 O ATOM 0 HA2 GLY A 58 10.685 6.226 3.646 1.00 1.10 H new ATOM 0 HA3 GLY A 58 10.962 5.527 5.229 1.00 1.10 H new ATOM 8 N PRO A 59 10.415 3.404 3.823 1.00 0.80 N ATOM 9 CA PRO A 59 9.993 2.088 3.349 1.00 0.76 C ATOM 10 C PRO A 59 8.630 1.651 3.870 1.00 0.64 C ATOM 11 O PRO A 59 8.428 1.457 5.073 1.00 0.92 O ATOM 12 CB PRO A 59 11.085 1.179 3.902 1.00 1.20 C ATOM 13 CG PRO A 59 12.319 2.017 3.887 1.00 1.27 C ATOM 14 CD PRO A 59 11.876 3.457 4.005 1.00 1.04 C ATOM 0 HA PRO A 59 9.877 2.069 2.265 1.00 0.76 H new ATOM 0 HB2 PRO A 59 10.847 0.843 4.911 1.00 1.20 H new ATOM 0 HB3 PRO A 59 11.205 0.286 3.289 1.00 1.20 H new ATOM 0 HG2 PRO A 59 12.978 1.747 4.712 1.00 1.27 H new ATOM 0 HG3 PRO A 59 12.880 1.860 2.966 1.00 1.27 H new ATOM 0 HD2 PRO A 59 12.141 3.877 4.975 1.00 1.04 H new ATOM 0 HD3 PRO A 59 12.349 4.082 3.248 1.00 1.04 H new ATOM 22 N LEU A 60 7.705 1.498 2.938 1.00 0.38 N ATOM 23 CA LEU A 60 6.378 0.990 3.227 1.00 0.29 C ATOM 24 C LEU A 60 6.100 -0.266 2.419 1.00 0.31 C ATOM 25 O LEU A 60 5.854 -0.208 1.218 1.00 0.52 O ATOM 26 CB LEU A 60 5.320 2.059 2.960 1.00 0.29 C ATOM 27 CG LEU A 60 5.366 3.262 3.906 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.292 4.268 3.536 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.202 2.809 5.350 1.00 0.51 C ATOM 0 H LEU A 60 7.856 1.724 1.955 1.00 0.38 H new ATOM 0 HA LEU A 60 6.332 0.729 4.284 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.435 2.416 1.936 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.334 1.599 3.028 1.00 0.29 H new ATOM 0 HG LEU A 60 6.338 3.745 3.806 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.338 5.117 4.218 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.453 4.614 2.515 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.312 3.797 3.609 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.237 3.676 6.010 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.243 2.303 5.466 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.008 2.123 5.610 1.00 0.51 H new ATOM 41 N LYS A 61 6.145 -1.395 3.102 1.00 0.26 N ATOM 42 CA LYS A 61 6.063 -2.701 2.468 1.00 0.29 C ATOM 43 C LYS A 61 4.616 -3.095 2.185 1.00 0.27 C ATOM 44 O LYS A 61 3.771 -3.065 3.082 1.00 0.38 O ATOM 45 CB LYS A 61 6.705 -3.736 3.400 1.00 0.46 C ATOM 46 CG LYS A 61 6.602 -5.175 2.921 1.00 0.83 C ATOM 47 CD LYS A 61 7.664 -5.508 1.887 1.00 1.03 C ATOM 48 CE LYS A 61 7.644 -6.990 1.547 1.00 1.48 C ATOM 49 NZ LYS A 61 8.805 -7.390 0.711 1.00 1.99 N ATOM 0 H LYS A 61 6.240 -1.434 4.117 1.00 0.26 H new ATOM 0 HA LYS A 61 6.589 -2.662 1.514 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.758 -3.485 3.528 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.237 -3.660 4.382 1.00 0.46 H new ATOM 0 HG2 LYS A 61 6.701 -5.848 3.772 1.00 0.83 H new ATOM 0 HG3 LYS A 61 5.614 -5.345 2.493 1.00 0.83 H new ATOM 0 HD2 LYS A 61 7.495 -4.921 0.984 1.00 1.03 H new ATOM 0 HD3 LYS A 61 8.647 -5.231 2.267 1.00 1.03 H new ATOM 0 HE2 LYS A 61 7.644 -7.572 2.468 1.00 1.48 H new ATOM 0 HE3 LYS A 61 6.720 -7.228 1.020 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 8.874 -8.427 0.687 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 8.677 -7.029 -0.256 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 9.677 -6.994 1.116 1.00 1.99 H new ATOM 63 N CYS A 62 4.325 -3.475 0.941 1.00 0.23 N ATOM 64 CA CYS A 62 3.038 -4.045 0.632 1.00 0.24 C ATOM 65 C CYS A 62 3.110 -5.547 0.846 1.00 0.27 C ATOM 66 O CYS A 62 3.720 -6.260 0.056 1.00 0.33 O ATOM 67 CB CYS A 62 2.590 -3.757 -0.805 1.00 0.26 C ATOM 68 SG CYS A 62 0.953 -4.463 -1.117 1.00 0.46 S ATOM 0 H CYS A 62 4.962 -3.395 0.148 1.00 0.23 H new ATOM 0 HA CYS A 62 2.303 -3.585 1.292 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.566 -2.681 -0.975 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.312 -4.175 -1.507 1.00 0.26 H new ATOM 73 N ARG A 63 2.487 -6.013 1.913 1.00 0.46 N ATOM 74 CA ARG A 63 2.567 -7.416 2.308 1.00 0.55 C ATOM 75 C ARG A 63 1.962 -8.334 1.250 1.00 0.45 C ATOM 76 O ARG A 63 2.392 -9.474 1.085 1.00 0.52 O ATOM 77 CB ARG A 63 1.843 -7.619 3.636 1.00 0.77 C ATOM 78 CG ARG A 63 2.326 -6.689 4.731 1.00 1.41 C ATOM 79 CD ARG A 63 1.495 -6.836 5.990 1.00 1.67 C ATOM 80 NE ARG A 63 1.866 -5.855 7.001 1.00 2.32 N ATOM 81 CZ ARG A 63 1.280 -5.754 8.190 1.00 2.91 C ATOM 82 NH1 ARG A 63 0.285 -6.568 8.524 1.00 3.00 N ATOM 83 NH2 ARG A 63 1.688 -4.832 9.049 1.00 3.86 N ATOM 0 H ARG A 63 1.914 -5.437 2.530 1.00 0.46 H new ATOM 0 HA ARG A 63 3.621 -7.674 2.415 1.00 0.55 H new ATOM 0 HB2 ARG A 63 0.774 -7.468 3.486 1.00 0.77 H new ATOM 0 HB3 ARG A 63 1.976 -8.651 3.960 1.00 0.77 H new ATOM 0 HG2 ARG A 63 3.371 -6.902 4.956 1.00 1.41 H new ATOM 0 HG3 ARG A 63 2.279 -5.658 4.381 1.00 1.41 H new ATOM 0 HD2 ARG A 63 0.439 -6.723 5.744 1.00 1.67 H new ATOM 0 HD3 ARG A 63 1.622 -7.840 6.394 1.00 1.67 H new ATOM 0 HE ARG A 63 2.622 -5.206 6.783 1.00 2.32 H new ATOM 0 HH11 ARG A 63 -0.036 -7.278 7.866 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -0.158 -6.483 9.439 1.00 3.00 H new ATOM 0 HH21 ARG A 63 2.450 -4.202 8.797 1.00 3.86 H new ATOM 0 HH22 ARG A 63 1.240 -4.752 9.962 1.00 3.86 H new ATOM 97 N GLU A 64 0.976 -7.826 0.527 1.00 0.38 N ATOM 98 CA GLU A 64 0.234 -8.641 -0.424 1.00 0.35 C ATOM 99 C GLU A 64 0.937 -8.700 -1.776 1.00 0.30 C ATOM 100 O GLU A 64 0.770 -9.659 -2.531 1.00 0.40 O ATOM 101 CB GLU A 64 -1.183 -8.091 -0.583 1.00 0.43 C ATOM 102 CG GLU A 64 -1.892 -7.863 0.744 1.00 0.62 C ATOM 103 CD GLU A 64 -1.949 -9.110 1.606 1.00 1.39 C ATOM 104 OE1 GLU A 64 -0.998 -9.351 2.378 1.00 2.18 O ATOM 105 OE2 GLU A 64 -2.950 -9.849 1.520 1.00 1.91 O ATOM 0 H GLU A 64 0.671 -6.854 0.580 1.00 0.38 H new ATOM 0 HA GLU A 64 0.184 -9.658 -0.035 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -1.141 -7.150 -1.131 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.769 -8.785 -1.186 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -1.380 -7.072 1.292 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.906 -7.513 0.553 1.00 0.62 H new ATOM 112 N CYS A 65 1.719 -7.674 -2.081 1.00 0.22 N ATOM 113 CA CYS A 65 2.461 -7.634 -3.334 1.00 0.23 C ATOM 114 C CYS A 65 3.914 -8.044 -3.140 1.00 0.24 C ATOM 115 O CYS A 65 4.471 -8.801 -3.934 1.00 0.32 O ATOM 116 CB CYS A 65 2.426 -6.225 -3.905 1.00 0.22 C ATOM 117 SG CYS A 65 0.836 -5.711 -4.544 1.00 0.32 S ATOM 0 H CYS A 65 1.856 -6.861 -1.481 1.00 0.22 H new ATOM 0 HA CYS A 65 1.989 -8.338 -4.019 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.732 -5.526 -3.127 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.163 -6.154 -4.705 1.00 0.22 H new ATOM 122 N GLY A 66 4.515 -7.552 -2.070 1.00 0.22 N ATOM 123 CA GLY A 66 5.914 -7.812 -1.820 1.00 0.30 C ATOM 124 C GLY A 66 6.758 -6.583 -2.089 1.00 0.30 C ATOM 125 O GLY A 66 7.940 -6.538 -1.746 1.00 0.40 O ATOM 0 H GLY A 66 4.055 -6.974 -1.367 1.00 0.22 H new ATOM 0 HA2 GLY A 66 6.048 -8.129 -0.786 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.252 -8.634 -2.452 1.00 0.30 H new ATOM 129 N LYS A 67 6.133 -5.579 -2.689 1.00 0.26 N ATOM 130 CA LYS A 67 6.790 -4.336 -3.014 1.00 0.29 C ATOM 131 C LYS A 67 6.846 -3.440 -1.790 1.00 0.31 C ATOM 132 O LYS A 67 6.386 -3.809 -0.712 1.00 0.65 O ATOM 133 CB LYS A 67 6.063 -3.641 -4.162 1.00 0.42 C ATOM 134 CG LYS A 67 4.591 -3.395 -3.888 1.00 0.58 C ATOM 135 CD LYS A 67 3.802 -3.246 -5.176 1.00 0.70 C ATOM 136 CE LYS A 67 3.850 -1.833 -5.742 1.00 0.89 C ATOM 137 NZ LYS A 67 5.164 -1.496 -6.348 1.00 1.28 N ATOM 0 H LYS A 67 5.151 -5.612 -2.962 1.00 0.26 H new ATOM 0 HA LYS A 67 7.811 -4.546 -3.333 1.00 0.29 H new ATOM 0 HB2 LYS A 67 6.550 -2.688 -4.366 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.160 -4.247 -5.063 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.185 -4.222 -3.305 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.478 -2.494 -3.285 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.193 -3.942 -5.918 1.00 0.70 H new ATOM 0 HD3 LYS A 67 2.764 -3.524 -4.994 1.00 0.70 H new ATOM 0 HE2 LYS A 67 3.070 -1.722 -6.495 1.00 0.89 H new ATOM 0 HE3 LYS A 67 3.629 -1.121 -4.947 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 5.027 -0.799 -7.107 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 5.790 -1.097 -5.620 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 5.596 -2.356 -6.742 1.00 1.28 H new ATOM 151 N GLN A 68 7.389 -2.266 -1.981 1.00 0.34 N ATOM 152 CA GLN A 68 7.674 -1.356 -0.878 1.00 0.33 C ATOM 153 C GLN A 68 7.836 0.075 -1.396 1.00 0.35 C ATOM 154 O GLN A 68 8.411 0.290 -2.464 1.00 0.45 O ATOM 155 CB GLN A 68 8.939 -1.819 -0.154 1.00 0.48 C ATOM 156 CG GLN A 68 9.225 -1.067 1.129 1.00 1.24 C ATOM 157 CD GLN A 68 10.327 -1.711 1.940 1.00 1.31 C ATOM 158 OE1 GLN A 68 10.071 -2.570 2.784 1.00 1.77 O ATOM 159 NE2 GLN A 68 11.560 -1.307 1.691 1.00 1.50 N ATOM 0 H GLN A 68 7.649 -1.905 -2.899 1.00 0.34 H new ATOM 0 HA GLN A 68 6.841 -1.365 -0.176 1.00 0.33 H new ATOM 0 HB2 GLN A 68 8.847 -2.881 0.072 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.791 -1.708 -0.825 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.505 -0.041 0.891 1.00 1.24 H new ATOM 0 HG3 GLN A 68 8.316 -1.019 1.729 1.00 1.24 H new ATOM 0 HE21 GLN A 68 11.729 -0.592 0.983 1.00 1.50 H new ATOM 0 HE22 GLN A 68 12.343 -1.710 2.207 1.00 1.50 H new ATOM 168 N PHE A 69 7.330 1.049 -0.648 1.00 0.33 N ATOM 169 CA PHE A 69 7.336 2.439 -1.104 1.00 0.39 C ATOM 170 C PHE A 69 8.149 3.325 -0.174 1.00 0.49 C ATOM 171 O PHE A 69 8.604 2.885 0.873 1.00 0.87 O ATOM 172 CB PHE A 69 5.906 2.975 -1.187 1.00 0.41 C ATOM 173 CG PHE A 69 5.072 2.335 -2.258 1.00 0.40 C ATOM 174 CD1 PHE A 69 5.088 2.824 -3.553 1.00 0.51 C ATOM 175 CD2 PHE A 69 4.278 1.240 -1.968 1.00 0.41 C ATOM 176 CE1 PHE A 69 4.332 2.226 -4.541 1.00 0.59 C ATOM 177 CE2 PHE A 69 3.521 0.637 -2.951 1.00 0.49 C ATOM 178 CZ PHE A 69 3.514 1.174 -4.238 1.00 0.55 C ATOM 0 H PHE A 69 6.912 0.906 0.272 1.00 0.33 H new ATOM 0 HA PHE A 69 7.796 2.458 -2.092 1.00 0.39 H new ATOM 0 HB2 PHE A 69 5.417 2.826 -0.224 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.942 4.050 -1.364 1.00 0.41 H new ATOM 0 HD1 PHE A 69 5.698 3.682 -3.793 1.00 0.51 H new ATOM 0 HD2 PHE A 69 4.250 0.853 -0.960 1.00 0.41 H new ATOM 0 HE1 PHE A 69 4.387 2.590 -5.556 1.00 0.59 H new ATOM 0 HE2 PHE A 69 2.938 -0.244 -2.726 1.00 0.49 H new ATOM 0 HZ PHE A 69 2.863 0.759 -4.994 1.00 0.55 H new ATOM 188 N THR A 70 8.340 4.568 -0.582 1.00 0.41 N ATOM 189 CA THR A 70 8.952 5.574 0.266 1.00 0.50 C ATOM 190 C THR A 70 7.963 6.722 0.481 1.00 0.38 C ATOM 191 O THR A 70 8.167 7.598 1.318 1.00 0.51 O ATOM 192 CB THR A 70 10.274 6.103 -0.347 1.00 0.73 C ATOM 193 OG1 THR A 70 10.919 7.015 0.554 1.00 1.77 O ATOM 194 CG2 THR A 70 10.030 6.792 -1.685 1.00 1.10 C ATOM 0 H THR A 70 8.076 4.906 -1.507 1.00 0.41 H new ATOM 0 HA THR A 70 9.198 5.119 1.225 1.00 0.50 H new ATOM 0 HB THR A 70 10.923 5.243 -0.515 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.241 7.512 1.058 1.00 1.77 H new ATOM 0 HG21 THR A 70 10.977 7.151 -2.087 1.00 1.10 H new ATOM 0 HG22 THR A 70 9.584 6.083 -2.383 1.00 1.10 H new ATOM 0 HG23 THR A 70 9.354 7.635 -1.542 1.00 1.10 H new ATOM 202 N THR A 71 6.879 6.700 -0.285 1.00 0.35 N ATOM 203 CA THR A 71 5.821 7.687 -0.152 1.00 0.26 C ATOM 204 C THR A 71 4.672 7.114 0.675 1.00 0.20 C ATOM 205 O THR A 71 4.164 6.026 0.389 1.00 0.21 O ATOM 206 CB THR A 71 5.302 8.092 -1.543 1.00 0.36 C ATOM 207 OG1 THR A 71 6.409 8.440 -2.385 1.00 0.90 O ATOM 208 CG2 THR A 71 4.335 9.267 -1.461 1.00 0.85 C ATOM 0 H THR A 71 6.712 6.002 -1.010 1.00 0.35 H new ATOM 0 HA THR A 71 6.223 8.566 0.352 1.00 0.26 H new ATOM 0 HB THR A 71 4.764 7.242 -1.963 1.00 0.36 H new ATOM 0 HG1 THR A 71 6.078 8.696 -3.271 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.990 9.525 -2.462 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.481 8.993 -0.842 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.842 10.125 -1.020 1.00 0.85 H new ATOM 216 N SER A 72 4.263 7.868 1.690 1.00 0.22 N ATOM 217 CA SER A 72 3.263 7.410 2.645 1.00 0.29 C ATOM 218 C SER A 72 1.880 7.336 2.010 1.00 0.27 C ATOM 219 O SER A 72 1.207 6.312 2.100 1.00 0.31 O ATOM 220 CB SER A 72 3.238 8.343 3.855 1.00 0.40 C ATOM 221 OG SER A 72 4.546 8.543 4.363 1.00 1.42 O ATOM 0 H SER A 72 4.614 8.808 1.872 1.00 0.22 H new ATOM 0 HA SER A 72 3.535 6.405 2.967 1.00 0.29 H new ATOM 0 HB2 SER A 72 2.802 9.301 3.572 1.00 0.40 H new ATOM 0 HB3 SER A 72 2.602 7.921 4.633 1.00 0.40 H new ATOM 0 HG SER A 72 4.508 9.144 5.136 1.00 1.42 H new ATOM 227 N GLY A 73 1.466 8.421 1.367 1.00 0.27 N ATOM 228 CA GLY A 73 0.163 8.456 0.727 1.00 0.32 C ATOM 229 C GLY A 73 0.031 7.436 -0.378 1.00 0.28 C ATOM 230 O GLY A 73 -1.044 6.876 -0.582 1.00 0.32 O ATOM 0 H GLY A 73 2.010 9.279 1.277 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.610 8.278 1.475 1.00 0.32 H new ATOM 0 HA3 GLY A 73 -0.011 9.452 0.320 1.00 0.32 H new ATOM 234 N ASN A 74 1.129 7.178 -1.078 1.00 0.25 N ATOM 235 CA ASN A 74 1.127 6.208 -2.164 1.00 0.26 C ATOM 236 C ASN A 74 0.750 4.830 -1.629 1.00 0.21 C ATOM 237 O ASN A 74 -0.207 4.219 -2.097 1.00 0.24 O ATOM 238 CB ASN A 74 2.504 6.155 -2.840 1.00 0.33 C ATOM 239 CG ASN A 74 2.497 5.389 -4.157 1.00 0.89 C ATOM 240 OD1 ASN A 74 1.704 4.473 -4.362 1.00 1.81 O ATOM 241 ND2 ASN A 74 3.382 5.766 -5.066 1.00 1.45 N ATOM 0 H ASN A 74 2.030 7.626 -0.913 1.00 0.25 H new ATOM 0 HA ASN A 74 0.390 6.515 -2.906 1.00 0.26 H new ATOM 0 HB2 ASN A 74 2.852 7.172 -3.020 1.00 0.33 H new ATOM 0 HB3 ASN A 74 3.218 5.690 -2.160 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.420 5.292 -5.968 1.00 1.45 H new ATOM 0 HD22 ASN A 74 4.026 6.530 -4.864 1.00 1.45 H new ATOM 248 N LEU A 75 1.478 4.368 -0.616 1.00 0.18 N ATOM 249 CA LEU A 75 1.250 3.044 -0.050 1.00 0.18 C ATOM 250 C LEU A 75 -0.071 2.998 0.715 1.00 0.16 C ATOM 251 O LEU A 75 -0.741 1.966 0.756 1.00 0.19 O ATOM 252 CB LEU A 75 2.414 2.662 0.873 1.00 0.22 C ATOM 253 CG LEU A 75 2.452 1.215 1.380 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.768 1.114 2.732 1.00 0.38 C ATOM 255 CD2 LEU A 75 1.806 0.268 0.385 1.00 0.36 C ATOM 0 H LEU A 75 2.231 4.892 -0.171 1.00 0.18 H new ATOM 0 HA LEU A 75 1.192 2.325 -0.867 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.346 2.860 0.344 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.392 3.324 1.739 1.00 0.22 H new ATOM 0 HG LEU A 75 3.496 0.922 1.491 1.00 0.22 H new ATOM 0 HD11 LEU A 75 1.802 0.082 3.081 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.281 1.756 3.448 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.729 1.432 2.639 1.00 0.38 H new ATOM 0 HD21 LEU A 75 1.848 -0.750 0.772 1.00 0.36 H new ATOM 0 HD22 LEU A 75 0.766 0.555 0.232 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.340 0.318 -0.564 1.00 0.36 H new ATOM 267 N LYS A 76 -0.458 4.113 1.318 1.00 0.16 N ATOM 268 CA LYS A 76 -1.688 4.143 2.088 1.00 0.21 C ATOM 269 C LYS A 76 -2.898 3.959 1.175 1.00 0.18 C ATOM 270 O LYS A 76 -3.803 3.189 1.489 1.00 0.19 O ATOM 271 CB LYS A 76 -1.812 5.443 2.880 1.00 0.32 C ATOM 272 CG LYS A 76 -2.874 5.394 3.969 1.00 1.06 C ATOM 273 CD LYS A 76 -2.486 4.447 5.101 1.00 0.95 C ATOM 274 CE LYS A 76 -3.157 3.086 4.966 1.00 1.26 C ATOM 275 NZ LYS A 76 -4.611 3.147 5.279 1.00 1.93 N ATOM 0 H LYS A 76 0.054 4.995 1.289 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.658 3.316 2.798 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -0.849 5.675 3.334 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -2.045 6.256 2.193 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -3.028 6.395 4.371 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -3.822 5.074 3.537 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -1.404 4.318 5.110 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -2.761 4.893 6.057 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -3.020 2.714 3.951 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -2.672 2.375 5.635 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -5.022 2.194 5.208 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -4.743 3.510 6.245 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -5.085 3.780 4.603 1.00 1.93 H new ATOM 289 N ARG A 77 -2.913 4.660 0.044 1.00 0.19 N ATOM 290 CA ARG A 77 -3.976 4.472 -0.948 1.00 0.22 C ATOM 291 C ARG A 77 -3.835 3.102 -1.604 1.00 0.19 C ATOM 292 O ARG A 77 -4.821 2.463 -1.978 1.00 0.23 O ATOM 293 CB ARG A 77 -3.925 5.552 -2.026 1.00 0.30 C ATOM 294 CG ARG A 77 -3.991 6.970 -1.492 1.00 1.10 C ATOM 295 CD ARG A 77 -3.935 7.982 -2.621 1.00 1.76 C ATOM 296 NE ARG A 77 -2.862 7.680 -3.567 1.00 2.34 N ATOM 297 CZ ARG A 77 -1.832 8.485 -3.821 1.00 3.09 C ATOM 298 NH1 ARG A 77 -1.705 9.637 -3.173 1.00 3.40 N ATOM 299 NH2 ARG A 77 -0.919 8.125 -4.714 1.00 3.92 N ATOM 0 H ARG A 77 -2.212 5.356 -0.210 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.933 4.542 -0.431 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.005 5.434 -2.599 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -4.753 5.398 -2.718 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.911 7.105 -0.924 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -3.163 7.142 -0.804 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -4.890 7.994 -3.146 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -3.786 8.980 -2.208 1.00 1.76 H new ATOM 0 HE ARG A 77 -2.905 6.792 -4.067 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -2.398 9.909 -2.476 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -0.914 10.249 -3.372 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -1.008 7.234 -5.203 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -0.129 8.739 -4.911 1.00 3.92 H new ATOM 313 N HIS A 78 -2.592 2.673 -1.738 1.00 0.17 N ATOM 314 CA HIS A 78 -2.257 1.361 -2.270 1.00 0.21 C ATOM 315 C HIS A 78 -2.903 0.259 -1.424 1.00 0.17 C ATOM 316 O HIS A 78 -3.603 -0.615 -1.939 1.00 0.20 O ATOM 317 CB HIS A 78 -0.731 1.229 -2.281 1.00 0.26 C ATOM 318 CG HIS A 78 -0.191 0.009 -2.947 1.00 0.29 C ATOM 319 ND1 HIS A 78 0.051 -0.079 -4.295 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.209 -1.169 -2.412 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.583 -1.275 -4.542 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.701 -1.988 -3.428 1.00 0.35 N ATOM 0 H HIS A 78 -1.778 3.230 -1.478 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.641 1.254 -3.285 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.313 2.106 -2.776 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.376 1.245 -1.251 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.143 0.645 -4.987 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.156 -1.432 -1.366 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.880 -1.620 -5.521 1.00 0.49 H new ATOM 330 N LEU A 79 -2.690 0.324 -0.119 1.00 0.18 N ATOM 331 CA LEU A 79 -3.271 -0.648 0.797 1.00 0.21 C ATOM 332 C LEU A 79 -4.757 -0.381 1.011 1.00 0.21 C ATOM 333 O LEU A 79 -5.495 -1.262 1.456 1.00 0.25 O ATOM 334 CB LEU A 79 -2.532 -0.641 2.135 1.00 0.32 C ATOM 335 CG LEU A 79 -1.063 -1.067 2.069 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.509 -1.263 3.471 1.00 0.51 C ATOM 337 CD2 LEU A 79 -0.908 -2.343 1.252 1.00 0.48 C ATOM 0 H LEU A 79 -2.119 1.040 0.331 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.164 -1.635 0.346 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.584 0.363 2.556 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.055 -1.303 2.825 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.497 -0.277 1.577 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.536 -1.566 3.410 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.584 -0.328 4.026 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.081 -2.036 3.984 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.144 -2.628 1.218 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.486 -3.143 1.714 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.271 -2.172 0.238 1.00 0.48 H new ATOM 349 N ARG A 80 -5.189 0.836 0.693 1.00 0.23 N ATOM 350 CA ARG A 80 -6.596 1.207 0.796 1.00 0.29 C ATOM 351 C ARG A 80 -7.442 0.280 -0.064 1.00 0.25 C ATOM 352 O ARG A 80 -8.442 -0.266 0.393 1.00 0.36 O ATOM 353 CB ARG A 80 -6.806 2.657 0.354 1.00 0.40 C ATOM 354 CG ARG A 80 -8.195 3.205 0.648 1.00 0.84 C ATOM 355 CD ARG A 80 -8.404 4.573 0.012 1.00 1.12 C ATOM 356 NE ARG A 80 -8.515 4.483 -1.445 1.00 1.84 N ATOM 357 CZ ARG A 80 -8.111 5.430 -2.297 1.00 2.49 C ATOM 358 NH1 ARG A 80 -7.559 6.551 -1.846 1.00 2.61 N ATOM 359 NH2 ARG A 80 -8.270 5.251 -3.606 1.00 3.41 N ATOM 0 H ARG A 80 -4.581 1.585 0.360 1.00 0.23 H new ATOM 0 HA ARG A 80 -6.902 1.113 1.838 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.067 3.287 0.850 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.619 2.729 -0.717 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -8.947 2.511 0.274 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.337 3.279 1.726 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -9.307 5.029 0.418 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -7.572 5.227 0.274 1.00 1.12 H new ATOM 0 HE ARG A 80 -8.930 3.638 -1.838 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -7.441 6.694 -0.843 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -7.253 7.269 -2.503 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -8.699 4.394 -3.955 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -7.963 5.971 -4.260 1.00 3.41 H new ATOM 373 N ILE A 81 -7.019 0.086 -1.308 1.00 0.21 N ATOM 374 CA ILE A 81 -7.733 -0.794 -2.227 1.00 0.27 C ATOM 375 C ILE A 81 -7.442 -2.260 -1.917 1.00 0.25 C ATOM 376 O ILE A 81 -8.253 -3.137 -2.219 1.00 0.36 O ATOM 377 CB ILE A 81 -7.388 -0.496 -3.702 1.00 0.43 C ATOM 378 CG1 ILE A 81 -5.888 -0.667 -3.953 1.00 1.35 C ATOM 379 CG2 ILE A 81 -7.837 0.911 -4.074 1.00 1.13 C ATOM 380 CD1 ILE A 81 -5.486 -0.482 -5.398 1.00 1.83 C ATOM 0 H ILE A 81 -6.187 0.525 -1.703 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.796 -0.601 -2.083 1.00 0.27 H new ATOM 0 HB ILE A 81 -7.920 -1.209 -4.332 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -5.342 0.050 -3.339 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -5.586 -1.662 -3.626 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -7.588 1.109 -5.117 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -8.915 0.997 -3.936 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -7.330 1.635 -3.436 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -4.409 -0.618 -5.496 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -6.003 -1.216 -6.016 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -5.756 0.522 -5.725 1.00 1.83 H new ATOM 392 N HIS A 82 -6.287 -2.523 -1.306 1.00 0.20 N ATOM 393 CA HIS A 82 -5.935 -3.882 -0.895 1.00 0.26 C ATOM 394 C HIS A 82 -6.877 -4.391 0.192 1.00 0.33 C ATOM 395 O HIS A 82 -7.388 -5.510 0.112 1.00 0.45 O ATOM 396 CB HIS A 82 -4.487 -3.954 -0.397 1.00 0.27 C ATOM 397 CG HIS A 82 -3.486 -4.251 -1.472 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.356 -5.480 -2.084 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.549 -3.453 -2.043 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.366 -5.383 -2.986 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.861 -4.179 -3.005 1.00 0.35 N ATOM 0 H HIS A 82 -5.583 -1.818 -1.086 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.036 -4.519 -1.774 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.228 -3.006 0.074 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.416 -4.722 0.373 1.00 0.27 H new ATOM 0 HD1 HIS A 82 -3.912 -6.312 -1.887 1.00 0.31 H new ATOM 0 HD2 HIS A 82 -2.368 -2.419 -1.790 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -2.031 -6.195 -3.614 1.00 0.33 H new ATOM 409 N SER A 83 -7.107 -3.565 1.201 1.00 0.37 N ATOM 410 CA SER A 83 -7.944 -3.954 2.325 1.00 0.51 C ATOM 411 C SER A 83 -9.408 -3.605 2.076 1.00 0.53 C ATOM 412 O SER A 83 -10.310 -4.215 2.648 1.00 0.71 O ATOM 413 CB SER A 83 -7.455 -3.270 3.601 1.00 0.68 C ATOM 414 OG SER A 83 -6.085 -3.557 3.835 1.00 1.21 O ATOM 0 H SER A 83 -6.726 -2.621 1.264 1.00 0.37 H new ATOM 0 HA SER A 83 -7.870 -5.035 2.441 1.00 0.51 H new ATOM 0 HB2 SER A 83 -7.596 -2.192 3.518 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.051 -3.605 4.450 1.00 0.68 H new ATOM 0 HG SER A 83 -5.792 -3.108 4.655 1.00 1.21 H new ATOM 420 N GLY A 84 -9.632 -2.628 1.206 1.00 0.61 N ATOM 421 CA GLY A 84 -10.979 -2.185 0.917 1.00 0.81 C ATOM 422 C GLY A 84 -11.489 -1.210 1.957 1.00 1.01 C ATOM 423 O GLY A 84 -12.696 -1.074 2.149 1.00 1.25 O ATOM 0 H GLY A 84 -8.901 -2.134 0.695 1.00 0.61 H new ATOM 0 HA2 GLY A 84 -11.003 -1.713 -0.065 1.00 0.81 H new ATOM 0 HA3 GLY A 84 -11.643 -3.048 0.872 1.00 0.81 H new ATOM 427 N GLU A 85 -10.561 -0.513 2.600 1.00 1.10 N ATOM 428 CA GLU A 85 -10.886 0.373 3.706 1.00 1.45 C ATOM 429 C GLU A 85 -11.545 1.661 3.222 1.00 1.94 C ATOM 430 O GLU A 85 -10.945 2.451 2.491 1.00 2.02 O ATOM 431 CB GLU A 85 -9.624 0.698 4.518 1.00 1.69 C ATOM 432 CG GLU A 85 -8.471 1.229 3.677 1.00 2.12 C ATOM 433 CD GLU A 85 -7.338 1.788 4.509 1.00 2.55 C ATOM 434 OE1 GLU A 85 -7.470 2.920 5.014 1.00 2.80 O ATOM 435 OE2 GLU A 85 -6.298 1.110 4.650 1.00 3.18 O ATOM 0 H GLU A 85 -9.568 -0.547 2.370 1.00 1.10 H new ATOM 0 HA GLU A 85 -11.600 -0.147 4.345 1.00 1.45 H new ATOM 0 HB2 GLU A 85 -9.874 1.435 5.281 1.00 1.69 H new ATOM 0 HB3 GLU A 85 -9.297 -0.202 5.039 1.00 1.69 H new ATOM 0 HG2 GLU A 85 -8.089 0.426 3.047 1.00 2.12 H new ATOM 0 HG3 GLU A 85 -8.843 2.007 3.011 1.00 2.12 H new ATOM 442 N LYS A 86 -12.792 1.853 3.609 1.00 2.53 N ATOM 443 CA LYS A 86 -13.478 3.110 3.360 1.00 3.23 C ATOM 444 C LYS A 86 -13.438 3.969 4.615 1.00 3.64 C ATOM 445 O LYS A 86 -12.416 4.646 4.841 1.00 4.05 O ATOM 446 CB LYS A 86 -14.929 2.876 2.927 1.00 3.84 C ATOM 447 CG LYS A 86 -15.069 2.274 1.538 1.00 4.55 C ATOM 448 CD LYS A 86 -16.526 2.216 1.109 1.00 5.10 C ATOM 449 CE LYS A 86 -16.678 1.664 -0.301 1.00 5.53 C ATOM 450 NZ LYS A 86 -16.103 0.302 -0.427 1.00 6.25 N ATOM 0 H LYS A 86 -13.352 1.155 4.098 1.00 2.53 H new ATOM 0 HA LYS A 86 -12.967 3.626 2.547 1.00 3.23 H new ATOM 0 HB2 LYS A 86 -15.411 2.216 3.648 1.00 3.84 H new ATOM 0 HB3 LYS A 86 -15.464 3.825 2.956 1.00 3.84 H new ATOM 0 HG2 LYS A 86 -14.500 2.867 0.822 1.00 4.55 H new ATOM 0 HG3 LYS A 86 -14.644 1.270 1.529 1.00 4.55 H new ATOM 0 HD2 LYS A 86 -17.086 1.592 1.806 1.00 5.10 H new ATOM 0 HD3 LYS A 86 -16.959 3.215 1.157 1.00 5.10 H new ATOM 0 HE2 LYS A 86 -17.734 1.638 -0.569 1.00 5.53 H new ATOM 0 HE3 LYS A 86 -16.186 2.333 -1.008 1.00 5.53 H new ATOM 0 HZ1 LYS A 86 -16.401 -0.118 -1.330 1.00 6.25 H new ATOM 0 HZ2 LYS A 86 -15.065 0.359 -0.398 1.00 6.25 H new ATOM 0 HZ3 LYS A 86 -16.439 -0.291 0.359 1.00 6.25 H new TER 464 LYS A 86 HETATM 465 ZN ZN A 201 0.110 -3.986 -3.211 1.00 0.38 ZN