USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=3 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 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 33 LYS NZ :NH3+ -145:sc= 1.27 (180deg=0) USER MOD Set 1.2: A 43 GLN : amide:sc= 1.06 K(o=2.3,f=-13!) USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 1.24 (180deg=1.23) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.228 K(o=-0.23,f=-1.6) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -166:sc= -0.0577 (180deg=-0.315) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -1.557 -0.366 15.413 1.00 6.87 N ATOM 2 CA LYS A 30 -2.025 -1.168 14.263 1.00 6.05 C ATOM 3 C LYS A 30 -2.847 -0.303 13.311 1.00 5.43 C ATOM 4 O LYS A 30 -3.304 0.778 13.691 1.00 5.79 O ATOM 5 CB LYS A 30 -2.856 -2.364 14.747 1.00 6.42 C ATOM 6 CG LYS A 30 -4.083 -1.980 15.563 1.00 6.80 C ATOM 7 CD LYS A 30 -4.738 -3.202 16.192 1.00 7.46 C ATOM 8 CE LYS A 30 -5.379 -4.109 15.152 1.00 8.19 C ATOM 9 NZ LYS A 30 -6.717 -3.619 14.728 1.00 8.70 N ATOM 0 HA LYS A 30 -1.154 -1.545 13.727 1.00 6.05 H new ATOM 0 HB2 LYS A 30 -3.176 -2.944 13.882 1.00 6.42 H new ATOM 0 HB3 LYS A 30 -2.221 -3.014 15.350 1.00 6.42 H new ATOM 0 HG2 LYS A 30 -3.796 -1.277 16.345 1.00 6.80 H new ATOM 0 HG3 LYS A 30 -4.802 -1.469 14.923 1.00 6.80 H new ATOM 0 HD2 LYS A 30 -3.991 -3.765 16.752 1.00 7.46 H new ATOM 0 HD3 LYS A 30 -5.495 -2.879 16.906 1.00 7.46 H new ATOM 0 HE2 LYS A 30 -4.727 -4.178 14.281 1.00 8.19 H new ATOM 0 HE3 LYS A 30 -5.475 -5.115 15.560 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 -7.079 -4.219 13.959 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 -7.372 -3.657 15.535 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 -6.637 -2.638 14.393 1.00 8.70 H new ATOM 23 N GLU A 31 -3.025 -0.789 12.084 1.00 4.89 N ATOM 24 CA GLU A 31 -3.805 -0.098 11.055 1.00 4.69 C ATOM 25 C GLU A 31 -3.155 1.220 10.637 1.00 4.24 C ATOM 26 O GLU A 31 -3.844 2.180 10.276 1.00 4.32 O ATOM 27 CB GLU A 31 -5.238 0.134 11.542 1.00 4.93 C ATOM 28 CG GLU A 31 -5.994 -1.156 11.806 1.00 5.36 C ATOM 29 CD GLU A 31 -7.265 -0.931 12.587 1.00 5.66 C ATOM 30 OE1 GLU A 31 -8.263 -0.480 11.992 1.00 5.95 O ATOM 31 OE2 GLU A 31 -7.267 -1.200 13.806 1.00 5.90 O ATOM 0 H GLU A 31 -2.631 -1.677 11.773 1.00 4.89 H new ATOM 0 HA GLU A 31 -3.831 -0.738 10.173 1.00 4.69 H new ATOM 0 HB2 GLU A 31 -5.213 0.727 12.456 1.00 4.93 H new ATOM 0 HB3 GLU A 31 -5.778 0.719 10.797 1.00 4.93 H new ATOM 0 HG2 GLU A 31 -6.235 -1.633 10.856 1.00 5.36 H new ATOM 0 HG3 GLU A 31 -5.351 -1.844 12.355 1.00 5.36 H new ATOM 38 N HIS A 32 -1.828 1.271 10.680 1.00 3.99 N ATOM 39 CA HIS A 32 -1.105 2.450 10.225 1.00 3.72 C ATOM 40 C HIS A 32 -0.672 2.259 8.777 1.00 3.28 C ATOM 41 O HIS A 32 0.421 1.770 8.495 1.00 3.48 O ATOM 42 CB HIS A 32 0.112 2.728 11.116 1.00 4.19 C ATOM 43 CG HIS A 32 0.740 4.073 10.876 1.00 4.51 C ATOM 44 ND1 HIS A 32 1.965 4.240 10.264 1.00 5.02 N ATOM 45 CD2 HIS A 32 0.310 5.318 11.192 1.00 4.92 C ATOM 46 CE1 HIS A 32 2.258 5.527 10.216 1.00 5.59 C ATOM 47 NE2 HIS A 32 1.271 6.203 10.771 1.00 5.58 N ATOM 0 H HIS A 32 -1.236 0.515 11.023 1.00 3.99 H new ATOM 0 HA HIS A 32 -1.769 3.312 10.290 1.00 3.72 H new ATOM 0 HB2 HIS A 32 -0.190 2.659 12.161 1.00 4.19 H new ATOM 0 HB3 HIS A 32 0.859 1.952 10.948 1.00 4.19 H new ATOM 0 HD2 HIS A 32 -0.618 5.568 11.684 1.00 4.92 H new ATOM 0 HE1 HIS A 32 3.155 5.954 9.793 1.00 5.59 H new ATOM 0 HE2 HIS A 32 1.229 7.217 10.871 1.00 5.58 H new ATOM 56 N LYS A 33 -1.549 2.646 7.868 1.00 2.89 N ATOM 57 CA LYS A 33 -1.292 2.522 6.441 1.00 2.52 C ATOM 58 C LYS A 33 -1.046 3.899 5.843 1.00 1.99 C ATOM 59 O LYS A 33 -1.330 4.913 6.482 1.00 2.02 O ATOM 60 CB LYS A 33 -2.492 1.868 5.748 1.00 2.75 C ATOM 61 CG LYS A 33 -3.743 2.730 5.793 1.00 3.08 C ATOM 62 CD LYS A 33 -4.904 2.098 5.051 1.00 3.49 C ATOM 63 CE LYS A 33 -6.082 3.055 4.975 1.00 3.96 C ATOM 64 NZ LYS A 33 -7.238 2.464 4.252 1.00 4.45 N ATOM 0 H LYS A 33 -2.456 3.054 8.095 1.00 2.89 H new ATOM 0 HA LYS A 33 -0.410 1.899 6.292 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -2.237 1.661 4.709 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -2.701 0.909 6.222 1.00 2.75 H new ATOM 0 HG2 LYS A 33 -4.028 2.900 6.831 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -3.525 3.706 5.359 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -4.590 1.820 4.045 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -5.207 1.180 5.555 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -6.389 3.332 5.984 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -5.772 3.972 4.473 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -7.728 3.207 3.714 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -6.900 1.729 3.598 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -7.897 2.041 4.937 1.00 4.45 H new ATOM 78 N CYS A 34 -0.512 3.937 4.633 1.00 1.69 N ATOM 79 CA CYS A 34 -0.348 5.196 3.929 1.00 1.29 C ATOM 80 C CYS A 34 -1.660 5.563 3.242 1.00 1.25 C ATOM 81 O CYS A 34 -2.613 4.776 3.266 1.00 1.64 O ATOM 82 CB CYS A 34 0.777 5.104 2.888 1.00 1.30 C ATOM 83 SG CYS A 34 0.465 3.926 1.551 1.00 1.39 S ATOM 0 H CYS A 34 -0.187 3.116 4.122 1.00 1.69 H new ATOM 0 HA CYS A 34 -0.078 5.967 4.651 1.00 1.29 H new ATOM 0 HB2 CYS A 34 0.937 6.092 2.455 1.00 1.30 H new ATOM 0 HB3 CYS A 34 1.701 4.824 3.394 1.00 1.30 H new ATOM 88 N PRO A 35 -1.749 6.761 2.644 1.00 1.27 N ATOM 89 CA PRO A 35 -2.867 7.110 1.764 1.00 1.57 C ATOM 90 C PRO A 35 -2.870 6.244 0.503 1.00 1.54 C ATOM 91 O PRO A 35 -2.279 5.163 0.478 1.00 1.89 O ATOM 92 CB PRO A 35 -2.599 8.578 1.410 1.00 2.10 C ATOM 93 CG PRO A 35 -1.137 8.756 1.632 1.00 2.23 C ATOM 94 CD PRO A 35 -0.800 7.878 2.797 1.00 1.55 C ATOM 0 HA PRO A 35 -3.837 6.952 2.235 1.00 1.57 H new ATOM 0 HB2 PRO A 35 -2.872 8.793 0.377 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -3.181 9.251 2.040 1.00 2.10 H new ATOM 0 HG2 PRO A 35 -0.568 8.470 0.747 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -0.896 9.798 1.843 1.00 2.23 H new ATOM 0 HD2 PRO A 35 0.235 7.538 2.762 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -0.934 8.396 3.747 1.00 1.55 H new ATOM 102 N HIS A 36 -3.518 6.699 -0.554 1.00 1.67 N ATOM 103 CA HIS A 36 -3.506 5.940 -1.796 1.00 2.05 C ATOM 104 C HIS A 36 -2.199 6.174 -2.537 1.00 1.57 C ATOM 105 O HIS A 36 -1.751 5.328 -3.311 1.00 1.95 O ATOM 106 CB HIS A 36 -4.698 6.295 -2.688 1.00 2.81 C ATOM 107 CG HIS A 36 -6.021 5.937 -2.080 1.00 3.37 C ATOM 108 ND1 HIS A 36 -6.677 4.754 -2.338 1.00 3.96 N ATOM 109 CD2 HIS A 36 -6.811 6.620 -1.224 1.00 3.98 C ATOM 110 CE1 HIS A 36 -7.811 4.727 -1.665 1.00 4.68 C ATOM 111 NE2 HIS A 36 -7.917 5.847 -0.979 1.00 4.73 N ATOM 0 H HIS A 36 -4.048 7.570 -0.582 1.00 1.67 H new ATOM 0 HA HIS A 36 -3.590 4.883 -1.543 1.00 2.05 H new ATOM 0 HB2 HIS A 36 -4.680 7.364 -2.898 1.00 2.81 H new ATOM 0 HB3 HIS A 36 -4.594 5.781 -3.643 1.00 2.81 H new ATOM 0 HD2 HIS A 36 -6.609 7.596 -0.808 1.00 3.98 H new ATOM 0 HE1 HIS A 36 -8.531 3.922 -1.675 1.00 4.68 H new ATOM 0 HE2 HIS A 36 -8.693 6.098 -0.367 1.00 4.73 H new ATOM 120 N CYS A 37 -1.584 7.325 -2.254 1.00 0.99 N ATOM 121 CA CYS A 37 -0.332 7.732 -2.884 1.00 0.65 C ATOM 122 C CYS A 37 -0.511 7.905 -4.397 1.00 0.71 C ATOM 123 O CYS A 37 -1.635 7.882 -4.904 1.00 1.17 O ATOM 124 CB CYS A 37 0.785 6.721 -2.582 1.00 0.87 C ATOM 125 SG CYS A 37 1.310 6.666 -0.845 1.00 1.15 S ATOM 0 H CYS A 37 -1.944 8.000 -1.580 1.00 0.99 H new ATOM 0 HA CYS A 37 -0.042 8.696 -2.465 1.00 0.65 H new ATOM 0 HB2 CYS A 37 0.447 5.728 -2.877 1.00 0.87 H new ATOM 0 HB3 CYS A 37 1.650 6.960 -3.201 1.00 0.87 H new ATOM 130 N ASP A 38 0.589 8.106 -5.106 1.00 0.86 N ATOM 131 CA ASP A 38 0.548 8.232 -6.561 1.00 1.39 C ATOM 132 C ASP A 38 0.172 6.901 -7.209 1.00 1.35 C ATOM 133 O ASP A 38 -0.740 6.835 -8.035 1.00 1.67 O ATOM 134 CB ASP A 38 1.903 8.716 -7.080 1.00 1.93 C ATOM 135 CG ASP A 38 2.026 8.639 -8.590 1.00 2.68 C ATOM 136 OD1 ASP A 38 1.376 9.440 -9.292 1.00 3.17 O ATOM 137 OD2 ASP A 38 2.792 7.783 -9.078 1.00 3.24 O ATOM 0 H ASP A 38 1.522 8.186 -4.701 1.00 0.86 H new ATOM 0 HA ASP A 38 -0.215 8.964 -6.826 1.00 1.39 H new ATOM 0 HB2 ASP A 38 2.060 9.746 -6.761 1.00 1.93 H new ATOM 0 HB3 ASP A 38 2.693 8.118 -6.626 1.00 1.93 H new ATOM 142 N LYS A 39 0.869 5.842 -6.815 1.00 1.12 N ATOM 143 CA LYS A 39 0.597 4.502 -7.323 1.00 1.22 C ATOM 144 C LYS A 39 -0.325 3.764 -6.361 1.00 1.24 C ATOM 145 O LYS A 39 0.115 3.276 -5.323 1.00 1.35 O ATOM 146 CB LYS A 39 1.907 3.730 -7.507 1.00 1.34 C ATOM 147 CG LYS A 39 2.840 4.374 -8.515 1.00 1.42 C ATOM 148 CD LYS A 39 4.207 3.711 -8.529 1.00 1.58 C ATOM 149 CE LYS A 39 4.137 2.265 -8.987 1.00 2.13 C ATOM 150 NZ LYS A 39 5.491 1.675 -9.153 1.00 2.64 N ATOM 0 H LYS A 39 1.633 5.886 -6.140 1.00 1.12 H new ATOM 0 HA LYS A 39 0.105 4.581 -8.292 1.00 1.22 H new ATOM 0 HB2 LYS A 39 2.416 3.655 -6.546 1.00 1.34 H new ATOM 0 HB3 LYS A 39 1.681 2.713 -7.828 1.00 1.34 H new ATOM 0 HG2 LYS A 39 2.397 4.313 -9.509 1.00 1.42 H new ATOM 0 HG3 LYS A 39 2.953 5.432 -8.280 1.00 1.42 H new ATOM 0 HD2 LYS A 39 4.872 4.268 -9.189 1.00 1.58 H new ATOM 0 HD3 LYS A 39 4.640 3.754 -7.530 1.00 1.58 H new ATOM 0 HE2 LYS A 39 3.572 1.680 -8.261 1.00 2.13 H new ATOM 0 HE3 LYS A 39 3.597 2.208 -9.932 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 5.403 0.687 -9.466 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 6.022 2.218 -9.864 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 5.997 1.706 -8.245 1.00 2.64 H new ATOM 164 N LYS A 40 -1.600 3.692 -6.710 1.00 1.35 N ATOM 165 CA LYS A 40 -2.613 3.144 -5.816 1.00 1.51 C ATOM 166 C LYS A 40 -2.898 1.677 -6.129 1.00 1.39 C ATOM 167 O LYS A 40 -2.682 1.216 -7.252 1.00 1.52 O ATOM 168 CB LYS A 40 -3.896 3.968 -5.930 1.00 1.95 C ATOM 169 CG LYS A 40 -4.463 4.001 -7.336 1.00 2.36 C ATOM 170 CD LYS A 40 -5.571 5.028 -7.468 1.00 2.82 C ATOM 171 CE LYS A 40 -6.067 5.110 -8.898 1.00 3.15 C ATOM 172 NZ LYS A 40 -6.996 6.250 -9.097 1.00 3.47 N ATOM 0 H LYS A 40 -1.961 4.007 -7.610 1.00 1.35 H new ATOM 0 HA LYS A 40 -2.235 3.197 -4.795 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -4.645 3.557 -5.253 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -3.695 4.988 -5.602 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -3.667 4.231 -8.044 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -4.847 3.015 -7.597 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -6.397 4.764 -6.807 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -5.207 6.005 -7.149 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -5.216 5.213 -9.572 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -6.572 4.180 -9.161 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -7.312 6.271 -10.087 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -7.820 6.139 -8.473 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -6.507 7.140 -8.871 1.00 3.47 H new ATOM 186 N PHE A 41 -3.379 0.953 -5.124 1.00 1.36 N ATOM 187 CA PHE A 41 -3.661 -0.470 -5.253 1.00 1.38 C ATOM 188 C PHE A 41 -4.880 -0.846 -4.416 1.00 1.23 C ATOM 189 O PHE A 41 -5.364 -0.037 -3.624 1.00 1.33 O ATOM 190 CB PHE A 41 -2.456 -1.294 -4.790 1.00 1.59 C ATOM 191 CG PHE A 41 -1.240 -1.157 -5.658 1.00 1.50 C ATOM 192 CD1 PHE A 41 -1.166 -1.811 -6.874 1.00 1.78 C ATOM 193 CD2 PHE A 41 -0.174 -0.371 -5.260 1.00 1.77 C ATOM 194 CE1 PHE A 41 -0.054 -1.686 -7.680 1.00 2.12 C ATOM 195 CE2 PHE A 41 0.944 -0.239 -6.061 1.00 2.08 C ATOM 196 CZ PHE A 41 1.019 -0.908 -7.254 1.00 2.17 C ATOM 0 H PHE A 41 -3.583 1.335 -4.201 1.00 1.36 H new ATOM 0 HA PHE A 41 -3.864 -0.685 -6.302 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -2.197 -0.997 -3.774 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -2.743 -2.345 -4.751 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -1.991 -2.429 -7.197 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -0.216 0.145 -4.312 1.00 1.77 H new ATOM 0 HE1 PHE A 41 -0.016 -2.188 -8.635 1.00 2.12 H new ATOM 0 HE2 PHE A 41 1.761 0.393 -5.746 1.00 2.08 H new ATOM 0 HZ PHE A 41 1.908 -0.832 -7.862 1.00 2.17 H new ATOM 206 N ASN A 42 -5.369 -2.071 -4.598 1.00 1.22 N ATOM 207 CA ASN A 42 -6.480 -2.582 -3.798 1.00 1.27 C ATOM 208 C ASN A 42 -5.958 -3.129 -2.476 1.00 1.10 C ATOM 209 O ASN A 42 -4.895 -3.747 -2.430 1.00 0.82 O ATOM 210 CB ASN A 42 -7.252 -3.660 -4.560 1.00 1.38 C ATOM 211 CG ASN A 42 -8.064 -3.087 -5.708 1.00 1.96 C ATOM 212 OD1 ASN A 42 -7.572 -2.945 -6.830 1.00 2.62 O ATOM 213 ND2 ASN A 42 -9.318 -2.756 -5.441 1.00 2.54 N ATOM 0 H ASN A 42 -5.013 -2.728 -5.292 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.167 -1.761 -3.594 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -6.551 -4.400 -4.948 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -7.918 -4.181 -3.872 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -9.911 -2.369 -6.176 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -9.691 -2.888 -4.501 1.00 2.54 H new ATOM 220 N GLN A 43 -6.729 -2.938 -1.415 1.00 1.58 N ATOM 221 CA GLN A 43 -6.234 -3.110 -0.054 1.00 1.83 C ATOM 222 C GLN A 43 -6.118 -4.570 0.371 1.00 1.49 C ATOM 223 O GLN A 43 -5.574 -4.860 1.437 1.00 1.67 O ATOM 224 CB GLN A 43 -7.132 -2.364 0.936 1.00 2.54 C ATOM 225 CG GLN A 43 -7.337 -0.901 0.586 1.00 3.27 C ATOM 226 CD GLN A 43 -7.832 -0.089 1.763 1.00 3.84 C ATOM 227 OE1 GLN A 43 -7.040 0.489 2.504 1.00 4.35 O ATOM 228 NE2 GLN A 43 -9.139 -0.050 1.955 1.00 4.23 N ATOM 0 H GLN A 43 -7.709 -2.661 -1.471 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.227 -2.693 -0.045 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -8.102 -2.859 0.978 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -6.696 -2.433 1.933 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -6.397 -0.481 0.228 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -8.053 -0.823 -0.232 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -9.763 -0.544 1.317 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -9.524 0.474 2.741 1.00 4.23 H new ATOM 237 N VAL A 44 -6.614 -5.491 -0.439 1.00 1.21 N ATOM 238 CA VAL A 44 -6.598 -6.893 -0.044 1.00 1.03 C ATOM 239 C VAL A 44 -5.209 -7.500 -0.237 1.00 0.76 C ATOM 240 O VAL A 44 -4.485 -7.728 0.730 1.00 0.82 O ATOM 241 CB VAL A 44 -7.639 -7.717 -0.835 1.00 1.23 C ATOM 242 CG1 VAL A 44 -7.698 -9.151 -0.327 1.00 1.48 C ATOM 243 CG2 VAL A 44 -9.009 -7.061 -0.762 1.00 1.81 C ATOM 0 H VAL A 44 -7.024 -5.302 -1.354 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.859 -6.930 1.014 1.00 1.03 H new ATOM 0 HB VAL A 44 -7.328 -7.743 -1.879 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -8.438 -9.710 -0.900 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -6.720 -9.619 -0.443 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -7.978 -9.153 0.726 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -9.728 -7.656 -1.325 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -9.327 -6.997 0.279 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -8.956 -6.059 -1.187 1.00 1.81 H new ATOM 253 N GLY A 45 -4.837 -7.748 -1.479 1.00 0.72 N ATOM 254 CA GLY A 45 -3.523 -8.289 -1.765 1.00 0.88 C ATOM 255 C GLY A 45 -2.509 -7.208 -2.087 1.00 0.98 C ATOM 256 O GLY A 45 -1.389 -7.194 -1.563 1.00 1.05 O ATOM 0 H GLY A 45 -5.421 -7.585 -2.299 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -3.176 -8.865 -0.907 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.593 -8.980 -2.605 1.00 0.88 H new ATOM 260 N ASN A 46 -2.930 -6.284 -2.938 1.00 1.16 N ATOM 261 CA ASN A 46 -2.026 -5.314 -3.541 1.00 1.54 C ATOM 262 C ASN A 46 -1.479 -4.332 -2.509 1.00 1.33 C ATOM 263 O ASN A 46 -0.302 -3.988 -2.545 1.00 1.31 O ATOM 264 CB ASN A 46 -2.739 -4.550 -4.659 1.00 2.04 C ATOM 265 CG ASN A 46 -3.448 -5.458 -5.643 1.00 2.90 C ATOM 266 OD1 ASN A 46 -4.628 -5.766 -5.477 1.00 3.26 O ATOM 267 ND2 ASN A 46 -2.742 -5.896 -6.667 1.00 3.74 N ATOM 0 H ASN A 46 -3.903 -6.185 -3.229 1.00 1.16 H new ATOM 0 HA ASN A 46 -1.183 -5.866 -3.957 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -3.464 -3.866 -4.218 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -2.012 -3.941 -5.195 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -3.172 -6.513 -7.356 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -1.766 -5.618 -6.770 1.00 3.74 H new ATOM 274 N LEU A 47 -2.328 -3.878 -1.593 1.00 1.27 N ATOM 275 CA LEU A 47 -1.907 -2.915 -0.576 1.00 1.23 C ATOM 276 C LEU A 47 -0.864 -3.521 0.349 1.00 0.93 C ATOM 277 O LEU A 47 0.014 -2.820 0.844 1.00 0.89 O ATOM 278 CB LEU A 47 -3.097 -2.424 0.248 1.00 1.43 C ATOM 279 CG LEU A 47 -2.763 -1.361 1.300 1.00 1.47 C ATOM 280 CD1 LEU A 47 -2.353 -0.056 0.633 1.00 1.64 C ATOM 281 CD2 LEU A 47 -3.941 -1.140 2.237 1.00 1.72 C ATOM 0 H LEU A 47 -3.307 -4.158 -1.532 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.468 -2.065 -1.098 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.847 -2.018 -0.431 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.550 -3.279 0.749 1.00 1.43 H new ATOM 0 HG LEU A 47 -1.922 -1.721 1.892 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -2.120 0.686 1.397 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -1.474 -0.226 0.012 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -3.171 0.308 0.012 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -3.681 -0.381 2.975 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -4.805 -0.806 1.663 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.182 -2.074 2.745 1.00 1.72 H new ATOM 293 N LYS A 48 -0.960 -4.824 0.576 1.00 0.78 N ATOM 294 CA LYS A 48 0.011 -5.516 1.412 1.00 0.59 C ATOM 295 C LYS A 48 1.378 -5.489 0.735 1.00 0.52 C ATOM 296 O LYS A 48 2.412 -5.417 1.398 1.00 0.49 O ATOM 297 CB LYS A 48 -0.439 -6.954 1.678 1.00 0.61 C ATOM 298 CG LYS A 48 0.395 -7.676 2.727 1.00 1.23 C ATOM 299 CD LYS A 48 -0.174 -9.050 3.028 1.00 1.75 C ATOM 300 CE LYS A 48 0.587 -9.737 4.152 1.00 2.36 C ATOM 301 NZ LYS A 48 -0.027 -11.041 4.515 1.00 2.79 N ATOM 0 H LYS A 48 -1.695 -5.420 0.196 1.00 0.78 H new ATOM 0 HA LYS A 48 0.085 -5.007 2.373 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -1.481 -6.945 1.999 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -0.398 -7.516 0.745 1.00 0.61 H new ATOM 0 HG2 LYS A 48 1.422 -7.774 2.375 1.00 1.23 H new ATOM 0 HG3 LYS A 48 0.426 -7.084 3.642 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -1.225 -8.957 3.303 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -0.133 -9.666 2.130 1.00 1.75 H new ATOM 0 HE2 LYS A 48 1.622 -9.894 3.848 1.00 2.36 H new ATOM 0 HE3 LYS A 48 0.607 -9.088 5.028 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 0.519 -11.480 5.284 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -1.007 -10.888 4.829 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -0.023 -11.669 3.686 1.00 2.79 H new ATOM 315 N ALA A 49 1.367 -5.520 -0.596 1.00 0.63 N ATOM 316 CA ALA A 49 2.590 -5.375 -1.379 1.00 0.71 C ATOM 317 C ALA A 49 2.999 -3.902 -1.463 1.00 0.73 C ATOM 318 O ALA A 49 4.184 -3.570 -1.506 1.00 0.74 O ATOM 319 CB ALA A 49 2.390 -5.959 -2.771 1.00 0.91 C ATOM 0 H ALA A 49 0.523 -5.644 -1.155 1.00 0.63 H new ATOM 0 HA ALA A 49 3.392 -5.923 -0.885 1.00 0.71 H new ATOM 0 HB1 ALA A 49 3.308 -5.846 -3.348 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.140 -7.017 -2.689 1.00 0.91 H new ATOM 0 HB3 ALA A 49 1.579 -5.432 -3.273 1.00 0.91 H new ATOM 325 N HIS A 50 1.999 -3.028 -1.478 1.00 0.79 N ATOM 326 CA HIS A 50 2.209 -1.585 -1.512 1.00 0.87 C ATOM 327 C HIS A 50 2.899 -1.110 -0.232 1.00 0.71 C ATOM 328 O HIS A 50 3.831 -0.312 -0.276 1.00 0.67 O ATOM 329 CB HIS A 50 0.859 -0.879 -1.694 1.00 1.09 C ATOM 330 CG HIS A 50 0.927 0.618 -1.746 1.00 1.12 C ATOM 331 ND1 HIS A 50 0.768 1.351 -2.896 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.101 1.522 -0.750 1.00 1.04 C ATOM 333 CE1 HIS A 50 0.843 2.643 -2.580 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.046 2.806 -1.283 1.00 1.12 N ATOM 0 H HIS A 50 1.016 -3.301 -1.467 1.00 0.79 H new ATOM 0 HA HIS A 50 2.858 -1.337 -2.352 1.00 0.87 H new ATOM 0 HB2 HIS A 50 0.399 -1.239 -2.615 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.201 -1.169 -0.875 1.00 1.09 H new ATOM 0 HD1 HIS A 50 0.618 0.972 -3.831 1.00 1.44 H new ATOM 0 HD2 HIS A 50 1.257 1.283 0.292 1.00 1.04 H new ATOM 0 HE1 HIS A 50 0.750 3.452 -3.290 1.00 1.39 H new ATOM 342 N LEU A 51 2.434 -1.598 0.907 1.00 0.67 N ATOM 343 CA LEU A 51 3.033 -1.237 2.182 1.00 0.63 C ATOM 344 C LEU A 51 4.377 -1.934 2.350 1.00 0.48 C ATOM 345 O LEU A 51 5.252 -1.461 3.080 1.00 0.52 O ATOM 346 CB LEU A 51 2.097 -1.589 3.340 1.00 0.72 C ATOM 347 CG LEU A 51 0.762 -0.833 3.344 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.083 -1.248 4.539 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.999 0.676 3.354 1.00 1.18 C ATOM 0 H LEU A 51 1.647 -2.243 0.975 1.00 0.67 H new ATOM 0 HA LEU A 51 3.196 -0.159 2.193 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.892 -2.659 3.310 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.614 -1.390 4.279 1.00 0.72 H new ATOM 0 HG LEU A 51 0.220 -1.089 2.434 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.026 -0.701 4.525 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.283 -2.318 4.489 1.00 1.39 H new ATOM 0 HD13 LEU A 51 0.454 -1.022 5.460 1.00 1.39 H new ATOM 0 HD21 LEU A 51 0.040 1.195 3.357 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.562 0.950 4.246 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.564 0.962 2.466 1.00 1.18 H new ATOM 361 N LYS A 52 4.537 -3.055 1.655 1.00 0.42 N ATOM 362 CA LYS A 52 5.798 -3.779 1.640 1.00 0.43 C ATOM 363 C LYS A 52 6.912 -2.902 1.078 1.00 0.46 C ATOM 364 O LYS A 52 7.962 -2.759 1.697 1.00 0.56 O ATOM 365 CB LYS A 52 5.673 -5.063 0.812 1.00 0.55 C ATOM 366 CG LYS A 52 6.986 -5.807 0.615 1.00 1.02 C ATOM 367 CD LYS A 52 7.576 -6.265 1.940 1.00 1.66 C ATOM 368 CE LYS A 52 8.900 -6.989 1.743 1.00 2.14 C ATOM 369 NZ LYS A 52 8.773 -8.145 0.818 1.00 2.82 N ATOM 0 H LYS A 52 3.802 -3.482 1.092 1.00 0.42 H new ATOM 0 HA LYS A 52 6.047 -4.048 2.666 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.960 -5.729 1.299 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.259 -4.813 -0.165 1.00 0.55 H new ATOM 0 HG2 LYS A 52 6.822 -6.671 -0.029 1.00 1.02 H new ATOM 0 HG3 LYS A 52 7.698 -5.159 0.104 1.00 1.02 H new ATOM 0 HD2 LYS A 52 7.725 -5.403 2.590 1.00 1.66 H new ATOM 0 HD3 LYS A 52 6.871 -6.926 2.444 1.00 1.66 H new ATOM 0 HE2 LYS A 52 9.639 -6.291 1.351 1.00 2.14 H new ATOM 0 HE3 LYS A 52 9.270 -7.336 2.708 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 9.620 -8.744 0.893 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 7.931 -8.701 1.071 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 8.679 -7.800 -0.158 1.00 2.82 H new ATOM 383 N ILE A 53 6.663 -2.298 -0.079 1.00 0.49 N ATOM 384 CA ILE A 53 7.668 -1.471 -0.740 1.00 0.58 C ATOM 385 C ILE A 53 7.855 -0.139 -0.012 1.00 0.56 C ATOM 386 O ILE A 53 8.847 0.559 -0.218 1.00 0.66 O ATOM 387 CB ILE A 53 7.317 -1.209 -2.223 1.00 0.74 C ATOM 388 CG1 ILE A 53 6.057 -0.348 -2.348 1.00 1.49 C ATOM 389 CG2 ILE A 53 7.139 -2.530 -2.958 1.00 1.56 C ATOM 390 CD1 ILE A 53 5.704 0.012 -3.776 1.00 2.10 C ATOM 0 H ILE A 53 5.776 -2.365 -0.578 1.00 0.49 H new ATOM 0 HA ILE A 53 8.603 -2.030 -0.704 1.00 0.58 H new ATOM 0 HB ILE A 53 8.141 -0.660 -2.679 1.00 0.74 H new ATOM 0 HG12 ILE A 53 5.218 -0.880 -1.899 1.00 1.49 H new ATOM 0 HG13 ILE A 53 6.196 0.569 -1.775 1.00 1.49 H new ATOM 0 HG21 ILE A 53 6.892 -2.335 -4.002 1.00 1.56 H new ATOM 0 HG22 ILE A 53 8.064 -3.103 -2.905 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.333 -3.099 -2.494 1.00 1.56 H new ATOM 0 HD11 ILE A 53 4.801 0.622 -3.785 1.00 2.10 H new ATOM 0 HD12 ILE A 53 6.525 0.572 -4.224 1.00 2.10 H new ATOM 0 HD13 ILE A 53 5.532 -0.899 -4.349 1.00 2.10 H new ATOM 402 N HIS A 54 6.894 0.202 0.840 1.00 0.54 N ATOM 403 CA HIS A 54 6.975 1.407 1.662 1.00 0.63 C ATOM 404 C HIS A 54 7.982 1.220 2.788 1.00 0.66 C ATOM 405 O HIS A 54 8.864 2.056 2.994 1.00 0.80 O ATOM 406 CB HIS A 54 5.613 1.748 2.267 1.00 0.75 C ATOM 407 CG HIS A 54 4.923 2.914 1.628 1.00 0.92 C ATOM 408 ND1 HIS A 54 4.870 4.170 2.188 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.206 2.986 0.482 1.00 0.94 C ATOM 410 CE1 HIS A 54 4.127 4.948 1.384 1.00 1.44 C ATOM 411 NE2 HIS A 54 3.697 4.277 0.334 1.00 1.21 N ATOM 0 H HIS A 54 6.043 -0.343 0.981 1.00 0.54 H new ATOM 0 HA HIS A 54 7.296 2.224 1.016 1.00 0.63 H new ATOM 0 HB2 HIS A 54 4.967 0.874 2.191 1.00 0.75 H new ATOM 0 HB3 HIS A 54 5.743 1.957 3.329 1.00 0.75 H new ATOM 0 HD1 HIS A 54 5.316 4.459 3.059 1.00 1.31 H new ATOM 0 HD2 HIS A 54 4.052 2.171 -0.210 1.00 0.94 H new ATOM 0 HE1 HIS A 54 3.910 5.989 1.573 1.00 1.44 H new ATOM 419 N ILE A 55 7.833 0.125 3.526 1.00 0.63 N ATOM 420 CA ILE A 55 8.689 -0.144 4.673 1.00 0.78 C ATOM 421 C ILE A 55 9.997 -0.803 4.238 1.00 0.81 C ATOM 422 O ILE A 55 11.085 -0.404 4.665 1.00 1.03 O ATOM 423 CB ILE A 55 7.974 -1.049 5.699 1.00 0.86 C ATOM 424 CG1 ILE A 55 6.624 -0.444 6.090 1.00 1.20 C ATOM 425 CG2 ILE A 55 8.845 -1.244 6.931 1.00 1.81 C ATOM 426 CD1 ILE A 55 5.821 -1.309 7.038 1.00 1.40 C ATOM 0 H ILE A 55 7.127 -0.590 3.349 1.00 0.63 H new ATOM 0 HA ILE A 55 8.913 0.814 5.142 1.00 0.78 H new ATOM 0 HB ILE A 55 7.799 -2.023 5.242 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.792 0.528 6.553 1.00 1.20 H new ATOM 0 HG13 ILE A 55 6.039 -0.270 5.187 1.00 1.20 H new ATOM 0 HG21 ILE A 55 8.327 -1.884 7.645 1.00 1.81 H new ATOM 0 HG22 ILE A 55 9.786 -1.711 6.641 1.00 1.81 H new ATOM 0 HG23 ILE A 55 9.047 -0.277 7.391 1.00 1.81 H new ATOM 0 HD11 ILE A 55 4.877 -0.815 7.270 1.00 1.40 H new ATOM 0 HD12 ILE A 55 5.621 -2.273 6.570 1.00 1.40 H new ATOM 0 HD13 ILE A 55 6.386 -1.462 7.957 1.00 1.40 H new ATOM 438 N ALA A 56 9.890 -1.812 3.392 1.00 0.85 N ATOM 439 CA ALA A 56 11.058 -2.533 2.918 1.00 0.97 C ATOM 440 C ALA A 56 11.452 -2.062 1.527 1.00 1.02 C ATOM 441 O ALA A 56 10.678 -2.184 0.575 1.00 1.50 O ATOM 442 CB ALA A 56 10.789 -4.028 2.916 1.00 1.46 C ATOM 0 H ALA A 56 9.004 -2.151 3.018 1.00 0.85 H new ATOM 0 HA ALA A 56 11.887 -2.329 3.595 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.673 -4.556 2.558 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.555 -4.357 3.928 1.00 1.46 H new ATOM 0 HB3 ALA A 56 9.946 -4.245 2.260 1.00 1.46 H new ATOM 448 N ASP A 57 12.658 -1.536 1.411 1.00 1.01 N ATOM 449 CA ASP A 57 13.147 -1.025 0.141 1.00 1.41 C ATOM 450 C ASP A 57 13.973 -2.084 -0.566 1.00 1.54 C ATOM 451 O ASP A 57 14.624 -2.915 0.077 1.00 1.46 O ATOM 452 CB ASP A 57 13.987 0.239 0.345 1.00 1.80 C ATOM 453 CG ASP A 57 13.191 1.393 0.923 1.00 2.22 C ATOM 454 OD1 ASP A 57 12.415 2.020 0.176 1.00 2.82 O ATOM 455 OD2 ASP A 57 13.345 1.691 2.130 1.00 2.62 O ATOM 0 H ASP A 57 13.319 -1.451 2.183 1.00 1.01 H new ATOM 0 HA ASP A 57 12.285 -0.770 -0.476 1.00 1.41 H new ATOM 0 HB2 ASP A 57 14.821 0.011 1.009 1.00 1.80 H new ATOM 0 HB3 ASP A 57 14.415 0.542 -0.611 1.00 1.80 H new ATOM 460 N GLY A 58 13.948 -2.051 -1.885 1.00 2.05 N ATOM 461 CA GLY A 58 14.667 -3.030 -2.667 1.00 2.42 C ATOM 462 C GLY A 58 15.035 -2.488 -4.024 1.00 2.82 C ATOM 463 O GLY A 58 15.279 -1.268 -4.129 1.00 3.09 O ATOM 0 H GLY A 58 13.438 -1.358 -2.433 1.00 2.05 H new ATOM 0 HA2 GLY A 58 15.571 -3.329 -2.136 1.00 2.42 H new ATOM 0 HA3 GLY A 58 14.055 -3.924 -2.785 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 1.787 4.477 -0.261 1.00 1.08 ZN