USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=1 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 Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= -0.0458 (180deg=-0.328) 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 43 GLN : amide:sc= -1.49! K(o=-1.5!,f=-0.034) USER MOD Single : A 46 ASN : amide:sc= -0.224 K(o=-0.22,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -4.687 -3.852 7.884 1.00 6.87 N ATOM 2 CA LYS A 30 -4.665 -2.379 7.747 1.00 6.05 C ATOM 3 C LYS A 30 -5.796 -1.923 6.836 1.00 5.43 C ATOM 4 O LYS A 30 -6.176 -2.632 5.905 1.00 5.79 O ATOM 5 CB LYS A 30 -3.310 -1.921 7.204 1.00 6.42 C ATOM 6 CG LYS A 30 -2.151 -2.274 8.123 1.00 6.80 C ATOM 7 CD LYS A 30 -0.812 -1.930 7.500 1.00 7.46 C ATOM 8 CE LYS A 30 0.342 -2.336 8.402 1.00 8.19 C ATOM 9 NZ LYS A 30 1.659 -2.129 7.745 1.00 8.70 N ATOM 0 HA LYS A 30 -4.811 -1.927 8.728 1.00 6.05 H new ATOM 0 HB2 LYS A 30 -3.144 -2.376 6.228 1.00 6.42 H new ATOM 0 HB3 LYS A 30 -3.331 -0.842 7.053 1.00 6.42 H new ATOM 0 HG2 LYS A 30 -2.260 -1.740 9.067 1.00 6.80 H new ATOM 0 HG3 LYS A 30 -2.182 -3.339 8.354 1.00 6.80 H new ATOM 0 HD2 LYS A 30 -0.717 -2.433 6.538 1.00 7.46 H new ATOM 0 HD3 LYS A 30 -0.764 -0.858 7.306 1.00 7.46 H new ATOM 0 HE2 LYS A 30 0.302 -1.758 9.325 1.00 8.19 H new ATOM 0 HE3 LYS A 30 0.235 -3.385 8.678 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 2.419 -2.418 8.393 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 1.708 -2.700 6.877 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 1.773 -1.124 7.504 1.00 8.70 H new ATOM 23 N GLU A 31 -6.336 -0.743 7.107 1.00 4.89 N ATOM 24 CA GLU A 31 -7.552 -0.293 6.439 1.00 4.69 C ATOM 25 C GLU A 31 -7.331 1.019 5.695 1.00 4.24 C ATOM 26 O GLU A 31 -8.272 1.621 5.186 1.00 4.32 O ATOM 27 CB GLU A 31 -8.665 -0.147 7.471 1.00 4.93 C ATOM 28 CG GLU A 31 -8.322 0.810 8.594 1.00 5.36 C ATOM 29 CD GLU A 31 -9.187 0.589 9.808 1.00 5.66 C ATOM 30 OE1 GLU A 31 -10.343 1.065 9.806 1.00 5.90 O ATOM 31 OE2 GLU A 31 -8.719 -0.049 10.767 1.00 5.95 O ATOM 0 H GLU A 31 -5.954 -0.081 7.782 1.00 4.89 H new ATOM 0 HA GLU A 31 -7.838 -1.037 5.696 1.00 4.69 H new ATOM 0 HB2 GLU A 31 -9.570 0.199 6.972 1.00 4.93 H new ATOM 0 HB3 GLU A 31 -8.889 -1.126 7.894 1.00 4.93 H new ATOM 0 HG2 GLU A 31 -7.274 0.687 8.868 1.00 5.36 H new ATOM 0 HG3 GLU A 31 -8.442 1.836 8.245 1.00 5.36 H new ATOM 38 N HIS A 32 -6.090 1.462 5.640 1.00 3.99 N ATOM 39 CA HIS A 32 -5.747 2.663 4.891 1.00 3.72 C ATOM 40 C HIS A 32 -4.761 2.315 3.794 1.00 3.28 C ATOM 41 O HIS A 32 -3.796 1.589 4.031 1.00 3.48 O ATOM 42 CB HIS A 32 -5.137 3.737 5.800 1.00 4.19 C ATOM 43 CG HIS A 32 -6.065 4.271 6.846 1.00 4.51 C ATOM 44 ND1 HIS A 32 -5.659 4.540 8.133 1.00 5.02 N ATOM 45 CD2 HIS A 32 -7.376 4.611 6.790 1.00 4.92 C ATOM 46 CE1 HIS A 32 -6.673 5.018 8.825 1.00 5.59 C ATOM 47 NE2 HIS A 32 -7.727 5.073 8.035 1.00 5.58 N ATOM 0 H HIS A 32 -5.301 1.011 6.103 1.00 3.99 H new ATOM 0 HA HIS A 32 -6.664 3.062 4.459 1.00 3.72 H new ATOM 0 HB2 HIS A 32 -4.258 3.321 6.292 1.00 4.19 H new ATOM 0 HB3 HIS A 32 -4.794 4.566 5.181 1.00 4.19 H new ATOM 0 HD2 HIS A 32 -8.023 4.533 5.929 1.00 4.92 H new ATOM 0 HE1 HIS A 32 -6.645 5.314 9.863 1.00 5.59 H new ATOM 0 HE2 HIS A 32 -8.653 5.405 8.305 1.00 5.58 H new ATOM 56 N LYS A 33 -5.011 2.813 2.591 1.00 2.89 N ATOM 57 CA LYS A 33 -4.077 2.616 1.497 1.00 2.52 C ATOM 58 C LYS A 33 -2.976 3.661 1.587 1.00 1.99 C ATOM 59 O LYS A 33 -3.103 4.634 2.329 1.00 2.02 O ATOM 60 CB LYS A 33 -4.776 2.681 0.130 1.00 2.75 C ATOM 61 CG LYS A 33 -5.179 4.080 -0.312 1.00 3.08 C ATOM 62 CD LYS A 33 -5.706 4.071 -1.739 1.00 3.49 C ATOM 63 CE LYS A 33 -5.954 5.476 -2.265 1.00 3.96 C ATOM 64 NZ LYS A 33 -4.709 6.290 -2.306 1.00 4.45 N ATOM 0 H LYS A 33 -5.844 3.351 2.351 1.00 2.89 H new ATOM 0 HA LYS A 33 -3.646 1.619 1.586 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -4.113 2.254 -0.622 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -5.667 2.054 0.163 1.00 2.75 H new ATOM 0 HG2 LYS A 33 -5.944 4.471 0.359 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -4.321 4.749 -0.242 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -4.991 3.563 -2.386 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -6.634 3.500 -1.779 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -6.380 5.417 -3.266 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -6.690 5.973 -1.634 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -4.854 7.115 -2.922 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -4.473 6.612 -1.346 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -3.929 5.712 -2.679 1.00 4.45 H new ATOM 78 N CYS A 34 -1.898 3.444 0.849 1.00 1.69 N ATOM 79 CA CYS A 34 -0.758 4.348 0.871 1.00 1.29 C ATOM 80 C CYS A 34 -1.182 5.761 0.462 1.00 1.25 C ATOM 81 O CYS A 34 -1.588 5.986 -0.676 1.00 1.64 O ATOM 82 CB CYS A 34 0.327 3.834 -0.071 1.00 1.30 C ATOM 83 SG CYS A 34 1.912 4.667 0.124 1.00 1.39 S ATOM 0 H CYS A 34 -1.789 2.645 0.224 1.00 1.69 H new ATOM 0 HA CYS A 34 -0.364 4.388 1.886 1.00 1.29 H new ATOM 0 HB2 CYS A 34 0.465 2.766 0.097 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.012 3.953 -1.100 1.00 1.30 H new ATOM 88 N PRO A 35 -1.091 6.727 1.391 1.00 1.27 N ATOM 89 CA PRO A 35 -1.539 8.104 1.158 1.00 1.57 C ATOM 90 C PRO A 35 -0.595 8.893 0.255 1.00 1.54 C ATOM 91 O PRO A 35 -1.026 9.766 -0.502 1.00 1.89 O ATOM 92 CB PRO A 35 -1.565 8.727 2.564 1.00 2.10 C ATOM 93 CG PRO A 35 -1.334 7.596 3.518 1.00 2.23 C ATOM 94 CD PRO A 35 -0.574 6.554 2.752 1.00 1.55 C ATOM 0 HA PRO A 35 -2.502 8.122 0.647 1.00 1.57 H new ATOM 0 HB2 PRO A 35 -0.793 9.489 2.668 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -2.521 9.213 2.758 1.00 2.10 H new ATOM 0 HG2 PRO A 35 -0.769 7.930 4.388 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -2.279 7.197 3.886 1.00 2.23 H new ATOM 0 HD2 PRO A 35 0.503 6.717 2.802 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -0.762 5.551 3.134 1.00 1.55 H new ATOM 102 N HIS A 36 0.694 8.578 0.332 1.00 1.67 N ATOM 103 CA HIS A 36 1.703 9.303 -0.431 1.00 2.05 C ATOM 104 C HIS A 36 1.631 8.942 -1.912 1.00 1.57 C ATOM 105 O HIS A 36 1.900 9.773 -2.775 1.00 1.95 O ATOM 106 CB HIS A 36 3.105 9.025 0.122 1.00 2.81 C ATOM 107 CG HIS A 36 4.192 9.771 -0.596 1.00 3.37 C ATOM 108 ND1 HIS A 36 4.283 11.146 -0.602 1.00 3.96 N ATOM 109 CD2 HIS A 36 5.229 9.326 -1.345 1.00 3.98 C ATOM 110 CE1 HIS A 36 5.328 11.512 -1.321 1.00 4.68 C ATOM 111 NE2 HIS A 36 5.918 10.427 -1.782 1.00 4.73 N ATOM 0 H HIS A 36 1.064 7.827 0.914 1.00 1.67 H new ATOM 0 HA HIS A 36 1.498 10.369 -0.330 1.00 2.05 H new ATOM 0 HB2 HIS A 36 3.129 9.292 1.179 1.00 2.81 H new ATOM 0 HB3 HIS A 36 3.306 7.956 0.058 1.00 2.81 H new ATOM 0 HD2 HIS A 36 5.468 8.295 -1.558 1.00 3.98 H new ATOM 0 HE1 HIS A 36 5.646 12.528 -1.501 1.00 4.68 H new ATOM 0 HE2 HIS A 36 6.752 10.410 -2.369 1.00 4.73 H new ATOM 120 N CYS A 37 1.270 7.702 -2.197 1.00 0.99 N ATOM 121 CA CYS A 37 1.117 7.261 -3.572 1.00 0.65 C ATOM 122 C CYS A 37 -0.368 7.278 -3.934 1.00 0.71 C ATOM 123 O CYS A 37 -1.155 6.494 -3.406 1.00 1.17 O ATOM 124 CB CYS A 37 1.722 5.867 -3.746 1.00 0.87 C ATOM 125 SG CYS A 37 3.391 5.706 -3.054 1.00 1.15 S ATOM 0 H CYS A 37 1.078 6.986 -1.497 1.00 0.99 H new ATOM 0 HA CYS A 37 1.648 7.934 -4.245 1.00 0.65 H new ATOM 0 HB2 CYS A 37 1.069 5.135 -3.271 1.00 0.87 H new ATOM 0 HB3 CYS A 37 1.753 5.624 -4.808 1.00 0.87 H new ATOM 130 N ASP A 38 -0.732 8.167 -4.850 1.00 0.86 N ATOM 131 CA ASP A 38 -2.134 8.531 -5.087 1.00 1.39 C ATOM 132 C ASP A 38 -2.908 7.465 -5.855 1.00 1.35 C ATOM 133 O ASP A 38 -4.074 7.669 -6.199 1.00 1.67 O ATOM 134 CB ASP A 38 -2.209 9.839 -5.874 1.00 1.93 C ATOM 135 CG ASP A 38 -1.333 10.929 -5.298 1.00 2.68 C ATOM 136 OD1 ASP A 38 -1.784 11.622 -4.360 1.00 3.24 O ATOM 137 OD2 ASP A 38 -0.185 11.092 -5.759 1.00 3.17 O ATOM 0 H ASP A 38 -0.070 8.658 -5.451 1.00 0.86 H new ATOM 0 HA ASP A 38 -2.591 8.636 -4.103 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -1.914 9.652 -6.907 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -3.242 10.185 -5.895 1.00 1.93 H new ATOM 142 N LYS A 39 -2.280 6.332 -6.116 1.00 1.12 N ATOM 143 CA LYS A 39 -2.903 5.301 -6.934 1.00 1.22 C ATOM 144 C LYS A 39 -3.937 4.508 -6.139 1.00 1.24 C ATOM 145 O LYS A 39 -3.823 4.361 -4.918 1.00 1.35 O ATOM 146 CB LYS A 39 -1.851 4.346 -7.498 1.00 1.34 C ATOM 147 CG LYS A 39 -0.690 5.044 -8.192 1.00 1.42 C ATOM 148 CD LYS A 39 0.103 4.086 -9.061 1.00 1.58 C ATOM 149 CE LYS A 39 0.559 2.855 -8.296 1.00 2.13 C ATOM 150 NZ LYS A 39 1.340 1.935 -9.162 1.00 2.64 N ATOM 0 H LYS A 39 -1.346 6.101 -5.777 1.00 1.12 H new ATOM 0 HA LYS A 39 -3.409 5.804 -7.758 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -1.460 3.732 -6.686 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -2.331 3.670 -8.206 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -1.071 5.861 -8.805 1.00 1.42 H new ATOM 0 HG3 LYS A 39 -0.032 5.486 -7.444 1.00 1.42 H new ATOM 0 HD2 LYS A 39 -0.508 3.778 -9.909 1.00 1.58 H new ATOM 0 HD3 LYS A 39 0.973 4.602 -9.466 1.00 1.58 H new ATOM 0 HE2 LYS A 39 1.167 3.159 -7.444 1.00 2.13 H new ATOM 0 HE3 LYS A 39 -0.309 2.331 -7.896 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 1.636 1.105 -8.609 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 0.750 1.626 -9.961 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 2.181 2.428 -9.523 1.00 2.64 H new ATOM 164 N LYS A 40 -4.942 4.004 -6.843 1.00 1.35 N ATOM 165 CA LYS A 40 -5.962 3.162 -6.237 1.00 1.51 C ATOM 166 C LYS A 40 -5.780 1.721 -6.702 1.00 1.39 C ATOM 167 O LYS A 40 -5.743 1.448 -7.903 1.00 1.52 O ATOM 168 CB LYS A 40 -7.363 3.659 -6.605 1.00 1.95 C ATOM 169 CG LYS A 40 -8.485 2.819 -6.012 1.00 2.36 C ATOM 170 CD LYS A 40 -9.845 3.245 -6.539 1.00 2.82 C ATOM 171 CE LYS A 40 -10.958 2.360 -6.002 1.00 3.15 C ATOM 172 NZ LYS A 40 -12.268 2.675 -6.631 1.00 3.47 N ATOM 0 H LYS A 40 -5.072 4.166 -7.842 1.00 1.35 H new ATOM 0 HA LYS A 40 -5.856 3.209 -5.153 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -7.474 4.689 -6.266 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -7.462 3.668 -7.690 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -8.316 1.768 -6.248 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -8.471 2.908 -4.926 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -10.036 4.281 -6.258 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -9.842 3.205 -7.628 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -10.710 1.314 -6.184 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -11.034 2.487 -4.922 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -13.001 2.050 -6.238 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -12.517 3.666 -6.437 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -12.204 2.530 -7.659 1.00 3.47 H new ATOM 186 N PHE A 41 -5.651 0.811 -5.752 1.00 1.36 N ATOM 187 CA PHE A 41 -5.447 -0.596 -6.058 1.00 1.38 C ATOM 188 C PHE A 41 -6.005 -1.475 -4.947 1.00 1.23 C ATOM 189 O PHE A 41 -6.407 -0.975 -3.896 1.00 1.33 O ATOM 190 CB PHE A 41 -3.959 -0.893 -6.281 1.00 1.59 C ATOM 191 CG PHE A 41 -3.032 -0.065 -5.433 1.00 1.50 C ATOM 192 CD1 PHE A 41 -2.900 -0.302 -4.072 1.00 1.77 C ATOM 193 CD2 PHE A 41 -2.292 0.957 -6.005 1.00 1.78 C ATOM 194 CE1 PHE A 41 -2.047 0.468 -3.302 1.00 2.08 C ATOM 195 CE2 PHE A 41 -1.441 1.727 -5.241 1.00 2.12 C ATOM 196 CZ PHE A 41 -1.318 1.484 -3.890 1.00 2.17 C ATOM 0 H PHE A 41 -5.684 1.023 -4.755 1.00 1.36 H new ATOM 0 HA PHE A 41 -5.984 -0.824 -6.979 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -3.776 -1.948 -6.077 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -3.720 -0.726 -7.331 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -3.469 -1.095 -3.610 1.00 1.77 H new ATOM 0 HD2 PHE A 41 -2.383 1.153 -7.063 1.00 1.78 H new ATOM 0 HE1 PHE A 41 -1.951 0.276 -2.244 1.00 2.08 H new ATOM 0 HE2 PHE A 41 -0.871 2.520 -5.701 1.00 2.12 H new ATOM 0 HZ PHE A 41 -0.652 2.087 -3.291 1.00 2.17 H new ATOM 206 N ASN A 42 -6.021 -2.781 -5.191 1.00 1.22 N ATOM 207 CA ASN A 42 -6.555 -3.743 -4.231 1.00 1.27 C ATOM 208 C ASN A 42 -5.792 -3.678 -2.916 1.00 1.10 C ATOM 209 O ASN A 42 -4.588 -3.944 -2.869 1.00 0.82 O ATOM 210 CB ASN A 42 -6.488 -5.163 -4.802 1.00 1.38 C ATOM 211 CG ASN A 42 -7.421 -5.360 -5.983 1.00 1.96 C ATOM 212 OD1 ASN A 42 -8.592 -5.705 -5.813 1.00 2.62 O ATOM 213 ND2 ASN A 42 -6.906 -5.167 -7.188 1.00 2.54 N ATOM 0 H ASN A 42 -5.668 -3.201 -6.051 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.597 -3.485 -4.041 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -5.465 -5.379 -5.111 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -6.742 -5.878 -4.019 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -7.484 -5.304 -8.017 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -5.932 -4.882 -7.286 1.00 2.54 H new ATOM 220 N GLN A 43 -6.502 -3.325 -1.850 1.00 1.58 N ATOM 221 CA GLN A 43 -5.877 -3.128 -0.548 1.00 1.83 C ATOM 222 C GLN A 43 -5.414 -4.443 0.074 1.00 1.49 C ATOM 223 O GLN A 43 -4.525 -4.448 0.921 1.00 1.67 O ATOM 224 CB GLN A 43 -6.810 -2.388 0.422 1.00 2.54 C ATOM 225 CG GLN A 43 -8.128 -3.090 0.723 1.00 3.27 C ATOM 226 CD GLN A 43 -9.261 -2.632 -0.174 1.00 3.84 C ATOM 227 OE1 GLN A 43 -9.923 -1.635 0.108 1.00 4.35 O ATOM 228 NE2 GLN A 43 -9.522 -3.368 -1.242 1.00 4.23 N ATOM 0 H GLN A 43 -7.510 -3.170 -1.862 1.00 1.58 H new ATOM 0 HA GLN A 43 -4.997 -2.510 -0.723 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -6.279 -2.230 1.361 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -7.028 -1.403 0.009 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -7.994 -4.166 0.610 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -8.400 -2.910 1.763 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -8.953 -4.189 -1.447 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -10.292 -3.114 -1.860 1.00 4.23 H new ATOM 237 N VAL A 44 -5.998 -5.558 -0.344 1.00 1.21 N ATOM 238 CA VAL A 44 -5.612 -6.846 0.217 1.00 1.03 C ATOM 239 C VAL A 44 -4.355 -7.398 -0.461 1.00 0.76 C ATOM 240 O VAL A 44 -3.451 -7.890 0.208 1.00 0.82 O ATOM 241 CB VAL A 44 -6.756 -7.889 0.149 1.00 1.23 C ATOM 242 CG1 VAL A 44 -7.963 -7.408 0.943 1.00 1.48 C ATOM 243 CG2 VAL A 44 -7.152 -8.201 -1.287 1.00 1.81 C ATOM 0 H VAL A 44 -6.727 -5.598 -1.056 1.00 1.21 H new ATOM 0 HA VAL A 44 -5.392 -6.665 1.269 1.00 1.03 H new ATOM 0 HB VAL A 44 -6.385 -8.812 0.594 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -8.757 -8.152 0.885 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -7.678 -7.262 1.985 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -8.319 -6.465 0.529 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -7.957 -8.936 -1.291 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -7.492 -7.289 -1.777 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -6.292 -8.602 -1.823 1.00 1.81 H new ATOM 253 N GLY A 45 -4.298 -7.316 -1.787 1.00 0.72 N ATOM 254 CA GLY A 45 -3.152 -7.850 -2.503 1.00 0.88 C ATOM 255 C GLY A 45 -2.063 -6.822 -2.745 1.00 0.98 C ATOM 256 O GLY A 45 -0.948 -6.946 -2.226 1.00 1.05 O ATOM 0 H GLY A 45 -5.017 -6.894 -2.374 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.736 -8.684 -1.938 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.485 -8.249 -3.461 1.00 0.88 H new ATOM 260 N ASN A 46 -2.400 -5.783 -3.503 1.00 1.16 N ATOM 261 CA ASN A 46 -1.417 -4.789 -3.919 1.00 1.54 C ATOM 262 C ASN A 46 -0.879 -4.022 -2.730 1.00 1.33 C ATOM 263 O ASN A 46 0.329 -3.925 -2.546 1.00 1.31 O ATOM 264 CB ASN A 46 -2.015 -3.807 -4.927 1.00 2.04 C ATOM 265 CG ASN A 46 -2.378 -4.458 -6.244 1.00 2.90 C ATOM 266 OD1 ASN A 46 -3.514 -4.893 -6.443 1.00 3.26 O ATOM 267 ND2 ASN A 46 -1.420 -4.522 -7.155 1.00 3.74 N ATOM 0 H ASN A 46 -3.346 -5.608 -3.841 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.598 -5.329 -4.394 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -2.906 -3.350 -4.496 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -1.302 -3.003 -5.110 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -1.608 -4.944 -8.064 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -0.493 -4.149 -6.948 1.00 3.74 H new ATOM 274 N LEU A 47 -1.782 -3.495 -1.912 1.00 1.27 N ATOM 275 CA LEU A 47 -1.393 -2.688 -0.762 1.00 1.23 C ATOM 276 C LEU A 47 -0.529 -3.491 0.205 1.00 0.93 C ATOM 277 O LEU A 47 0.350 -2.939 0.863 1.00 0.89 O ATOM 278 CB LEU A 47 -2.629 -2.157 -0.037 1.00 1.43 C ATOM 279 CG LEU A 47 -2.343 -1.253 1.159 1.00 1.47 C ATOM 280 CD1 LEU A 47 -1.675 0.031 0.706 1.00 1.64 C ATOM 281 CD2 LEU A 47 -3.626 -0.955 1.916 1.00 1.72 C ATOM 0 H LEU A 47 -2.789 -3.612 -2.024 1.00 1.27 H new ATOM 0 HA LEU A 47 -0.807 -1.845 -1.130 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.240 -1.605 -0.751 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.223 -3.005 0.303 1.00 1.43 H new ATOM 0 HG LEU A 47 -1.661 -1.772 1.832 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -1.478 0.664 1.571 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -0.735 -0.204 0.207 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -2.331 0.558 0.013 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -3.405 -0.309 2.766 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -4.332 -0.454 1.253 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.063 -1.888 2.273 1.00 1.72 H new ATOM 293 N LYS A 48 -0.776 -4.796 0.281 1.00 0.78 N ATOM 294 CA LYS A 48 0.005 -5.675 1.143 1.00 0.59 C ATOM 295 C LYS A 48 1.476 -5.641 0.743 1.00 0.52 C ATOM 296 O LYS A 48 2.355 -5.426 1.582 1.00 0.49 O ATOM 297 CB LYS A 48 -0.533 -7.106 1.062 1.00 0.61 C ATOM 298 CG LYS A 48 0.266 -8.116 1.868 1.00 1.23 C ATOM 299 CD LYS A 48 -0.284 -9.522 1.692 1.00 1.75 C ATOM 300 CE LYS A 48 0.597 -10.559 2.367 1.00 2.36 C ATOM 301 NZ LYS A 48 0.082 -11.937 2.157 1.00 2.79 N ATOM 0 H LYS A 48 -1.512 -5.267 -0.245 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.083 -5.324 2.171 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -1.566 -7.115 1.410 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -0.546 -7.419 0.018 1.00 0.61 H new ATOM 0 HG2 LYS A 48 1.310 -8.090 1.556 1.00 1.23 H new ATOM 0 HG3 LYS A 48 0.242 -7.843 2.923 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -1.290 -9.574 2.108 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -0.366 -9.750 0.629 1.00 1.75 H new ATOM 0 HE2 LYS A 48 1.611 -10.486 1.975 1.00 2.36 H new ATOM 0 HE3 LYS A 48 0.652 -10.350 3.435 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 0.709 -12.618 2.632 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -0.876 -12.014 2.553 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 0.053 -12.145 1.138 1.00 2.79 H new ATOM 315 N ALA A 49 1.736 -5.835 -0.543 1.00 0.63 N ATOM 316 CA ALA A 49 3.099 -5.787 -1.055 1.00 0.71 C ATOM 317 C ALA A 49 3.614 -4.351 -1.074 1.00 0.73 C ATOM 318 O ALA A 49 4.780 -4.092 -0.787 1.00 0.74 O ATOM 319 CB ALA A 49 3.164 -6.399 -2.445 1.00 0.91 C ATOM 0 H ALA A 49 1.024 -6.026 -1.248 1.00 0.63 H new ATOM 0 HA ALA A 49 3.739 -6.370 -0.392 1.00 0.71 H new ATOM 0 HB1 ALA A 49 4.189 -6.356 -2.814 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.838 -7.438 -2.401 1.00 0.91 H new ATOM 0 HB3 ALA A 49 2.512 -5.843 -3.118 1.00 0.91 H new ATOM 325 N HIS A 50 2.716 -3.430 -1.394 1.00 0.79 N ATOM 326 CA HIS A 50 3.025 -2.006 -1.467 1.00 0.87 C ATOM 327 C HIS A 50 3.570 -1.490 -0.133 1.00 0.71 C ATOM 328 O HIS A 50 4.564 -0.766 -0.097 1.00 0.67 O ATOM 329 CB HIS A 50 1.751 -1.247 -1.842 1.00 1.09 C ATOM 330 CG HIS A 50 1.957 0.175 -2.254 1.00 1.12 C ATOM 331 ND1 HIS A 50 1.874 0.612 -3.556 1.00 1.44 N ATOM 332 CD2 HIS A 50 2.201 1.276 -1.503 1.00 1.04 C ATOM 333 CE1 HIS A 50 2.063 1.934 -3.562 1.00 1.39 C ATOM 334 NE2 HIS A 50 2.265 2.392 -2.335 1.00 1.12 N ATOM 0 H HIS A 50 1.744 -3.650 -1.612 1.00 0.79 H new ATOM 0 HA HIS A 50 3.794 -1.847 -2.223 1.00 0.87 H new ATOM 0 HB2 HIS A 50 1.258 -1.777 -2.657 1.00 1.09 H new ATOM 0 HB3 HIS A 50 1.071 -1.267 -0.990 1.00 1.09 H new ATOM 0 HD1 HIS A 50 1.699 0.028 -4.374 1.00 1.44 H new ATOM 0 HD2 HIS A 50 2.326 1.287 -0.430 1.00 1.04 H new ATOM 0 HE1 HIS A 50 2.053 2.549 -4.450 1.00 1.39 H new ATOM 342 N LEU A 51 2.913 -1.864 0.960 1.00 0.67 N ATOM 343 CA LEU A 51 3.337 -1.436 2.289 1.00 0.63 C ATOM 344 C LEU A 51 4.634 -2.127 2.681 1.00 0.48 C ATOM 345 O LEU A 51 5.486 -1.540 3.346 1.00 0.52 O ATOM 346 CB LEU A 51 2.242 -1.727 3.319 1.00 0.72 C ATOM 347 CG LEU A 51 0.957 -0.917 3.140 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.097 -1.364 4.143 1.00 1.39 C ATOM 349 CD2 LEU A 51 1.245 0.572 3.281 1.00 1.18 C ATOM 0 H LEU A 51 2.086 -2.461 0.952 1.00 0.67 H new ATOM 0 HA LEU A 51 3.512 -0.360 2.267 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.995 -2.788 3.275 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.640 -1.534 4.315 1.00 0.72 H new ATOM 0 HG LEU A 51 0.568 -1.095 2.137 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.005 -0.778 4.002 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.320 -2.420 3.991 1.00 1.39 H new ATOM 0 HD13 LEU A 51 0.278 -1.215 5.156 1.00 1.39 H new ATOM 0 HD21 LEU A 51 0.321 1.135 3.151 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.655 0.771 4.271 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.965 0.877 2.522 1.00 1.18 H new ATOM 361 N LYS A 52 4.783 -3.371 2.243 1.00 0.42 N ATOM 362 CA LYS A 52 6.001 -4.135 2.486 1.00 0.43 C ATOM 363 C LYS A 52 7.184 -3.462 1.792 1.00 0.46 C ATOM 364 O LYS A 52 8.310 -3.490 2.284 1.00 0.56 O ATOM 365 CB LYS A 52 5.815 -5.571 1.984 1.00 0.55 C ATOM 366 CG LYS A 52 6.963 -6.509 2.316 1.00 1.02 C ATOM 367 CD LYS A 52 6.650 -7.928 1.868 1.00 1.66 C ATOM 368 CE LYS A 52 7.784 -8.884 2.186 1.00 2.14 C ATOM 369 NZ LYS A 52 7.464 -10.274 1.768 1.00 2.82 N ATOM 0 H LYS A 52 4.071 -3.875 1.714 1.00 0.42 H new ATOM 0 HA LYS A 52 6.207 -4.166 3.556 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.897 -5.975 2.411 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.681 -5.550 0.902 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.874 -6.162 1.829 1.00 1.02 H new ATOM 0 HG3 LYS A 52 7.151 -6.495 3.390 1.00 1.02 H new ATOM 0 HD2 LYS A 52 5.738 -8.271 2.357 1.00 1.66 H new ATOM 0 HD3 LYS A 52 6.458 -7.936 0.795 1.00 1.66 H new ATOM 0 HE2 LYS A 52 8.692 -8.552 1.682 1.00 2.14 H new ATOM 0 HE3 LYS A 52 7.988 -8.864 3.257 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 8.262 -10.899 2.001 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 6.612 -10.599 2.268 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 7.294 -10.298 0.742 1.00 2.82 H new ATOM 383 N ILE A 53 6.896 -2.837 0.658 1.00 0.49 N ATOM 384 CA ILE A 53 7.881 -2.079 -0.107 1.00 0.58 C ATOM 385 C ILE A 53 8.270 -0.781 0.617 1.00 0.56 C ATOM 386 O ILE A 53 9.399 -0.296 0.498 1.00 0.66 O ATOM 387 CB ILE A 53 7.320 -1.757 -1.519 1.00 0.74 C ATOM 388 CG1 ILE A 53 7.261 -3.031 -2.374 1.00 1.49 C ATOM 389 CG2 ILE A 53 8.128 -0.675 -2.222 1.00 1.56 C ATOM 390 CD1 ILE A 53 8.605 -3.706 -2.561 1.00 2.10 C ATOM 0 H ILE A 53 5.966 -2.841 0.239 1.00 0.49 H new ATOM 0 HA ILE A 53 8.778 -2.690 -0.206 1.00 0.58 H new ATOM 0 HB ILE A 53 6.309 -1.370 -1.389 1.00 0.74 H new ATOM 0 HG12 ILE A 53 6.572 -3.737 -1.910 1.00 1.49 H new ATOM 0 HG13 ILE A 53 6.851 -2.782 -3.353 1.00 1.49 H new ATOM 0 HG21 ILE A 53 7.700 -0.482 -3.206 1.00 1.56 H new ATOM 0 HG22 ILE A 53 8.103 0.240 -1.630 1.00 1.56 H new ATOM 0 HG23 ILE A 53 9.160 -1.007 -2.334 1.00 1.56 H new ATOM 0 HD11 ILE A 53 8.482 -4.598 -3.175 1.00 2.10 H new ATOM 0 HD12 ILE A 53 9.292 -3.018 -3.054 1.00 2.10 H new ATOM 0 HD13 ILE A 53 9.009 -3.988 -1.589 1.00 2.10 H new ATOM 402 N HIS A 54 7.333 -0.223 1.370 1.00 0.54 N ATOM 403 CA HIS A 54 7.588 1.012 2.099 1.00 0.63 C ATOM 404 C HIS A 54 8.296 0.745 3.426 1.00 0.66 C ATOM 405 O HIS A 54 9.134 1.540 3.857 1.00 0.80 O ATOM 406 CB HIS A 54 6.291 1.783 2.343 1.00 0.75 C ATOM 407 CG HIS A 54 5.916 2.726 1.235 1.00 0.92 C ATOM 408 ND1 HIS A 54 6.058 4.090 1.320 1.00 1.31 N ATOM 409 CD2 HIS A 54 5.354 2.487 0.024 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.582 4.627 0.187 1.00 1.44 C ATOM 411 NE2 HIS A 54 5.136 3.701 -0.636 1.00 1.21 N ATOM 0 H HIS A 54 6.394 -0.603 1.492 1.00 0.54 H new ATOM 0 HA HIS A 54 8.246 1.621 1.479 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.480 1.070 2.488 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.387 2.349 3.270 1.00 0.75 H new ATOM 0 HD1 HIS A 54 6.455 4.604 2.106 1.00 1.31 H new ATOM 0 HD2 HIS A 54 5.112 1.511 -0.370 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.566 5.686 -0.024 1.00 1.44 H new ATOM 419 N ILE A 55 7.962 -0.363 4.080 1.00 0.63 N ATOM 420 CA ILE A 55 8.602 -0.707 5.346 1.00 0.78 C ATOM 421 C ILE A 55 9.989 -1.297 5.106 1.00 0.81 C ATOM 422 O ILE A 55 10.971 -0.859 5.709 1.00 1.03 O ATOM 423 CB ILE A 55 7.745 -1.673 6.204 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.366 -2.932 5.419 1.00 1.20 C ATOM 425 CG2 ILE A 55 6.496 -0.958 6.702 1.00 1.81 C ATOM 426 CD1 ILE A 55 6.549 -3.923 6.217 1.00 1.40 C ATOM 0 H ILE A 55 7.261 -1.031 3.760 1.00 0.63 H new ATOM 0 HA ILE A 55 8.701 0.220 5.910 1.00 0.78 H new ATOM 0 HB ILE A 55 8.342 -1.986 7.061 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.803 -2.641 4.532 1.00 1.20 H new ATOM 0 HG13 ILE A 55 8.276 -3.421 5.072 1.00 1.20 H new ATOM 0 HG21 ILE A 55 5.900 -1.644 7.304 1.00 1.81 H new ATOM 0 HG22 ILE A 55 6.785 -0.100 7.309 1.00 1.81 H new ATOM 0 HG23 ILE A 55 5.908 -0.617 5.850 1.00 1.81 H new ATOM 0 HD11 ILE A 55 6.318 -4.788 5.596 1.00 1.40 H new ATOM 0 HD12 ILE A 55 7.118 -4.244 7.090 1.00 1.40 H new ATOM 0 HD13 ILE A 55 5.621 -3.452 6.542 1.00 1.40 H new ATOM 438 N ALA A 56 10.075 -2.275 4.218 1.00 0.85 N ATOM 439 CA ALA A 56 11.357 -2.828 3.824 1.00 0.97 C ATOM 440 C ALA A 56 11.765 -2.236 2.485 1.00 1.02 C ATOM 441 O ALA A 56 11.096 -2.442 1.472 1.00 1.50 O ATOM 442 CB ALA A 56 11.286 -4.346 3.746 1.00 1.46 C ATOM 0 H ALA A 56 9.271 -2.701 3.757 1.00 0.85 H new ATOM 0 HA ALA A 56 12.107 -2.571 4.572 1.00 0.97 H new ATOM 0 HB1 ALA A 56 12.258 -4.741 3.449 1.00 1.46 H new ATOM 0 HB2 ALA A 56 11.014 -4.748 4.722 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.536 -4.638 3.011 1.00 1.46 H new ATOM 448 N ASP A 57 12.873 -1.523 2.474 1.00 1.01 N ATOM 449 CA ASP A 57 13.281 -0.801 1.285 1.00 1.41 C ATOM 450 C ASP A 57 14.192 -1.661 0.427 1.00 1.54 C ATOM 451 O ASP A 57 15.224 -2.152 0.893 1.00 1.46 O ATOM 452 CB ASP A 57 13.979 0.506 1.660 1.00 1.80 C ATOM 453 CG ASP A 57 14.268 1.365 0.447 1.00 2.22 C ATOM 454 OD1 ASP A 57 13.398 2.170 0.061 1.00 2.62 O ATOM 455 OD2 ASP A 57 15.368 1.234 -0.132 1.00 2.82 O ATOM 0 H ASP A 57 13.504 -1.428 3.270 1.00 1.01 H new ATOM 0 HA ASP A 57 12.388 -0.560 0.708 1.00 1.41 H new ATOM 0 HB2 ASP A 57 13.354 1.063 2.358 1.00 1.80 H new ATOM 0 HB3 ASP A 57 14.913 0.283 2.177 1.00 1.80 H new ATOM 460 N GLY A 58 13.797 -1.854 -0.818 1.00 2.05 N ATOM 461 CA GLY A 58 14.581 -2.641 -1.740 1.00 2.42 C ATOM 462 C GLY A 58 14.078 -2.474 -3.152 1.00 2.82 C ATOM 463 O GLY A 58 14.540 -1.546 -3.843 1.00 3.09 O ATOM 0 H GLY A 58 12.936 -1.474 -1.211 1.00 2.05 H new ATOM 0 HA2 GLY A 58 15.627 -2.339 -1.684 1.00 2.42 H new ATOM 0 HA3 GLY A 58 14.537 -3.692 -1.456 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 3.360 3.979 -1.528 1.00 1.08 ZN