USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 186 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.498 K(o=0.5,f=-1.3!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 50:sc= 1.16 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 54:sc= 1.05 USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -162:sc=-0.00234 (180deg=-0.133) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.005 9.003 10.786 1.00 0.00 N ATOM 2 CA LYS A 1 -8.266 8.443 10.333 1.00 0.00 C ATOM 3 C LYS A 1 -8.082 6.952 10.042 1.00 0.00 C ATOM 4 O LYS A 1 -8.628 6.106 10.748 1.00 0.00 O ATOM 5 CB LYS A 1 -8.810 9.239 9.144 1.00 0.00 C ATOM 6 CG LYS A 1 -10.123 9.937 9.506 1.00 0.00 C ATOM 7 CD LYS A 1 -9.876 11.389 9.915 1.00 0.00 C ATOM 8 CE LYS A 1 -10.811 11.805 11.053 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.327 11.269 12.343 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.127 10.017 10.985 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.699 8.515 11.652 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.285 8.879 10.046 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.021 8.525 11.114 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.074 9.980 8.831 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.970 8.571 8.298 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.803 9.906 8.654 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.610 9.403 10.322 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.839 11.511 10.228 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.029 12.043 9.057 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.871 12.892 11.104 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.819 11.439 10.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.973 11.561 13.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.293 10.231 12.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.374 11.638 12.537 1.00 0.00 H new ATOM 19 N SER A 2 -7.309 6.676 9.001 1.00 0.00 N ATOM 20 CA SER A 2 -7.045 5.303 8.609 1.00 0.00 C ATOM 21 C SER A 2 -8.323 4.659 8.065 1.00 0.00 C ATOM 22 O SER A 2 -9.311 4.526 8.785 1.00 0.00 O ATOM 23 CB SER A 2 -6.500 4.489 9.784 1.00 0.00 C ATOM 24 OG SER A 2 -5.126 4.156 9.612 1.00 0.00 O ATOM 0 H SER A 2 -6.858 7.381 8.418 1.00 0.00 H new ATOM 0 HA SER A 2 -6.287 5.311 7.826 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.622 5.057 10.706 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.083 3.575 9.893 1.00 0.00 H new ATOM 0 HG SER A 2 -4.816 3.638 10.384 1.00 0.00 H new ATOM 29 N SER A 3 -8.261 4.277 6.797 1.00 0.00 N ATOM 30 CA SER A 3 -9.400 3.651 6.148 1.00 0.00 C ATOM 31 C SER A 3 -9.029 3.241 4.721 1.00 0.00 C ATOM 32 O SER A 3 -7.925 3.521 4.259 1.00 0.00 O ATOM 33 CB SER A 3 -10.610 4.589 6.133 1.00 0.00 C ATOM 34 OG SER A 3 -11.477 4.359 7.240 1.00 0.00 O ATOM 0 H SER A 3 -7.440 4.389 6.203 1.00 0.00 H new ATOM 0 HA SER A 3 -9.671 2.761 6.716 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.267 5.624 6.150 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.164 4.452 5.204 1.00 0.00 H new ATOM 0 HG SER A 3 -10.955 4.354 8.069 1.00 0.00 H new ATOM 39 N ALA A 4 -9.974 2.584 4.065 1.00 0.00 N ATOM 40 CA ALA A 4 -9.761 2.132 2.700 1.00 0.00 C ATOM 41 C ALA A 4 -9.279 3.308 1.848 1.00 0.00 C ATOM 42 O ALA A 4 -9.281 4.451 2.302 1.00 0.00 O ATOM 43 CB ALA A 4 -11.050 1.510 2.160 1.00 0.00 C ATOM 0 H ALA A 4 -10.889 2.354 4.453 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.990 1.362 2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -10.890 1.171 1.136 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.333 0.661 2.783 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.847 2.253 2.175 1.00 0.00 H new ATOM 49 N TYR A 5 -8.880 2.988 0.626 1.00 0.00 N ATOM 50 CA TYR A 5 -8.398 4.003 -0.294 1.00 0.00 C ATOM 51 C TYR A 5 -9.483 4.391 -1.301 1.00 0.00 C ATOM 52 O TYR A 5 -9.321 5.348 -2.056 1.00 0.00 O ATOM 53 CB TYR A 5 -7.225 3.369 -1.045 1.00 0.00 C ATOM 54 CG TYR A 5 -5.912 3.365 -0.261 1.00 0.00 C ATOM 55 CD1 TYR A 5 -5.625 2.326 0.599 1.00 0.00 C ATOM 56 CD2 TYR A 5 -5.014 4.402 -0.415 1.00 0.00 C ATOM 57 CE1 TYR A 5 -4.389 2.323 1.339 1.00 0.00 C ATOM 58 CE2 TYR A 5 -3.778 4.399 0.324 1.00 0.00 C ATOM 59 CZ TYR A 5 -3.526 3.360 1.164 1.00 0.00 C ATOM 60 OH TYR A 5 -2.359 3.356 1.861 1.00 0.00 O ATOM 0 H TYR A 5 -8.881 2.039 0.252 1.00 0.00 H new ATOM 0 HA TYR A 5 -8.110 4.905 0.246 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.485 2.342 -1.303 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.075 3.905 -1.982 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.327 1.514 0.718 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.238 5.215 -1.089 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.153 1.516 2.017 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.067 5.204 0.213 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.841 4.157 1.636 1.00 0.00 H new ATOM 69 N SER A 6 -10.566 3.628 -1.279 1.00 0.00 N ATOM 70 CA SER A 6 -11.678 3.880 -2.179 1.00 0.00 C ATOM 71 C SER A 6 -12.563 2.636 -2.279 1.00 0.00 C ATOM 72 O SER A 6 -13.763 2.742 -2.524 1.00 0.00 O ATOM 73 CB SER A 6 -11.180 4.290 -3.568 1.00 0.00 C ATOM 74 OG SER A 6 -11.125 5.706 -3.719 1.00 0.00 O ATOM 0 H SER A 6 -10.697 2.835 -0.652 1.00 0.00 H new ATOM 0 HA SER A 6 -12.265 4.704 -1.775 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.189 3.869 -3.737 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.839 3.870 -4.328 1.00 0.00 H new ATOM 0 HG SER A 6 -10.592 6.092 -2.993 1.00 0.00 H new ATOM 79 N LEU A 7 -11.935 1.485 -2.085 1.00 0.00 N ATOM 80 CA LEU A 7 -12.651 0.223 -2.149 1.00 0.00 C ATOM 81 C LEU A 7 -11.811 -0.870 -1.484 1.00 0.00 C ATOM 82 O LEU A 7 -12.227 -1.455 -0.486 1.00 0.00 O ATOM 83 CB LEU A 7 -13.044 -0.098 -3.593 1.00 0.00 C ATOM 84 CG LEU A 7 -12.954 -1.569 -4.003 1.00 0.00 C ATOM 85 CD1 LEU A 7 -13.927 -2.425 -3.190 1.00 0.00 C ATOM 86 CD2 LEU A 7 -13.167 -1.733 -5.508 1.00 0.00 C ATOM 0 H LEU A 7 -10.939 1.401 -1.884 1.00 0.00 H new ATOM 0 HA LEU A 7 -13.587 0.289 -1.595 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.067 0.241 -3.754 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.407 0.484 -4.259 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.948 -1.925 -3.780 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.843 -3.466 -3.501 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -13.686 -2.342 -2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.946 -2.077 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.098 -2.788 -5.772 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.153 -1.355 -5.779 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.403 -1.173 -6.047 1.00 0.00 H new ATOM 97 N GLN A 8 -10.645 -1.110 -2.064 1.00 0.00 N ATOM 98 CA GLN A 8 -9.743 -2.122 -1.540 1.00 0.00 C ATOM 99 C GLN A 8 -10.100 -3.497 -2.106 1.00 0.00 C ATOM 100 O GLN A 8 -11.275 -3.855 -2.181 1.00 0.00 O ATOM 101 CB GLN A 8 -9.765 -2.136 -0.010 1.00 0.00 C ATOM 102 CG GLN A 8 -10.539 -3.346 0.516 1.00 0.00 C ATOM 103 CD GLN A 8 -10.827 -3.205 2.012 1.00 0.00 C ATOM 104 OE1 GLN A 8 -10.206 -2.431 2.719 1.00 0.00 O ATOM 105 NE2 GLN A 8 -11.802 -3.996 2.451 1.00 0.00 N ATOM 0 H GLN A 8 -10.304 -0.621 -2.892 1.00 0.00 H new ATOM 0 HA GLN A 8 -8.729 -1.874 -1.854 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -8.744 -2.159 0.372 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.223 -1.218 0.359 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -11.477 -3.448 -0.030 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -9.965 -4.255 0.337 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.282 -4.622 1.804 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.070 -3.977 3.435 1.00 0.00 H new ATOM 112 N MET A 9 -9.067 -4.230 -2.492 1.00 0.00 N ATOM 113 CA MET A 9 -9.257 -5.558 -3.050 1.00 0.00 C ATOM 114 C MET A 9 -8.562 -6.618 -2.192 1.00 0.00 C ATOM 115 O MET A 9 -9.160 -7.638 -1.853 1.00 0.00 O ATOM 116 CB MET A 9 -8.693 -5.601 -4.471 1.00 0.00 C ATOM 117 CG MET A 9 -8.317 -7.030 -4.869 1.00 0.00 C ATOM 118 SD MET A 9 -8.739 -7.319 -6.579 1.00 0.00 S ATOM 119 CE MET A 9 -10.414 -7.906 -6.390 1.00 0.00 C ATOM 0 H MET A 9 -8.094 -3.929 -2.429 1.00 0.00 H new ATOM 0 HA MET A 9 -10.325 -5.775 -3.067 1.00 0.00 H new ATOM 0 HB2 MET A 9 -9.430 -5.207 -5.171 1.00 0.00 H new ATOM 0 HB3 MET A 9 -7.815 -4.958 -4.537 1.00 0.00 H new ATOM 0 HG2 MET A 9 -7.249 -7.189 -4.717 1.00 0.00 H new ATOM 0 HG3 MET A 9 -8.839 -7.743 -4.231 1.00 0.00 H new ATOM 0 HE1 MET A 9 -10.832 -8.135 -7.370 1.00 0.00 H new ATOM 0 HE2 MET A 9 -10.417 -8.806 -5.775 1.00 0.00 H new ATOM 0 HE3 MET A 9 -11.017 -7.136 -5.909 1.00 0.00 H new ATOM 127 N GLY A 10 -7.308 -6.340 -1.867 1.00 0.00 N ATOM 128 CA GLY A 10 -6.525 -7.257 -1.055 1.00 0.00 C ATOM 129 C GLY A 10 -5.310 -7.772 -1.828 1.00 0.00 C ATOM 130 O GLY A 10 -5.078 -8.978 -1.895 1.00 0.00 O ATOM 0 H GLY A 10 -6.815 -5.494 -2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.196 -6.753 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.147 -8.097 -0.746 1.00 0.00 H new ATOM 134 N ALA A 11 -4.565 -6.832 -2.393 1.00 0.00 N ATOM 135 CA ALA A 11 -3.380 -7.177 -3.159 1.00 0.00 C ATOM 136 C ALA A 11 -2.638 -5.895 -3.546 1.00 0.00 C ATOM 137 O ALA A 11 -1.446 -5.757 -3.277 1.00 0.00 O ATOM 138 CB ALA A 11 -3.783 -8.008 -4.377 1.00 0.00 C ATOM 0 H ALA A 11 -4.760 -5.832 -2.335 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.700 -7.784 -2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.894 -8.267 -4.951 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.280 -8.920 -4.047 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.464 -7.430 -5.002 1.00 0.00 H new ATOM 144 N THR A 12 -3.375 -4.989 -4.172 1.00 0.00 N ATOM 145 CA THR A 12 -2.803 -3.724 -4.600 1.00 0.00 C ATOM 146 C THR A 12 -2.311 -2.926 -3.391 1.00 0.00 C ATOM 147 O THR A 12 -1.194 -2.409 -3.396 1.00 0.00 O ATOM 148 CB THR A 12 -3.856 -2.984 -5.428 1.00 0.00 C ATOM 149 OG1 THR A 12 -4.184 -3.900 -6.469 1.00 0.00 O ATOM 150 CG2 THR A 12 -3.277 -1.774 -6.164 1.00 0.00 C ATOM 0 H THR A 12 -4.364 -5.106 -4.393 1.00 0.00 H new ATOM 0 HA THR A 12 -1.926 -3.879 -5.228 1.00 0.00 H new ATOM 0 HB THR A 12 -4.668 -2.658 -4.777 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.863 -3.502 -7.053 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.065 -1.285 -6.736 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.864 -1.071 -5.440 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.488 -2.103 -6.841 1.00 0.00 H new ATOM 158 N ALA A 13 -3.167 -2.852 -2.382 1.00 0.00 N ATOM 159 CA ALA A 13 -2.833 -2.126 -1.169 1.00 0.00 C ATOM 160 C ALA A 13 -1.377 -2.408 -0.795 1.00 0.00 C ATOM 161 O ALA A 13 -0.611 -1.485 -0.525 1.00 0.00 O ATOM 162 CB ALA A 13 -3.807 -2.516 -0.056 1.00 0.00 C ATOM 0 H ALA A 13 -4.091 -3.283 -2.380 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.930 -1.052 -1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.556 -1.971 0.854 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.824 -2.268 -0.359 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.736 -3.587 0.131 1.00 0.00 H new ATOM 168 N ILE A 14 -1.038 -3.689 -0.791 1.00 0.00 N ATOM 169 CA ILE A 14 0.312 -4.105 -0.455 1.00 0.00 C ATOM 170 C ILE A 14 1.314 -3.161 -1.122 1.00 0.00 C ATOM 171 O ILE A 14 2.226 -2.654 -0.470 1.00 0.00 O ATOM 172 CB ILE A 14 0.524 -5.578 -0.812 1.00 0.00 C ATOM 173 CG1 ILE A 14 -0.396 -6.480 0.012 1.00 0.00 C ATOM 174 CG2 ILE A 14 1.996 -5.972 -0.663 1.00 0.00 C ATOM 175 CD1 ILE A 14 -0.751 -7.753 -0.761 1.00 0.00 C ATOM 0 H ILE A 14 -1.676 -4.453 -1.015 1.00 0.00 H new ATOM 0 HA ILE A 14 0.475 -4.035 0.621 1.00 0.00 H new ATOM 0 HB ILE A 14 0.257 -5.717 -1.860 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.092 -6.744 0.950 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.307 -5.940 0.268 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.119 -7.023 -0.923 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.606 -5.360 -1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.313 -5.813 0.368 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.406 -8.377 -0.153 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.261 -7.486 -1.687 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.161 -8.303 -0.994 1.00 0.00 H new ATOM 186 N LYS A 15 1.110 -2.951 -2.415 1.00 0.00 N ATOM 187 CA LYS A 15 1.984 -2.076 -3.178 1.00 0.00 C ATOM 188 C LYS A 15 2.268 -0.811 -2.365 1.00 0.00 C ATOM 189 O LYS A 15 3.424 -0.432 -2.185 1.00 0.00 O ATOM 190 CB LYS A 15 1.390 -1.798 -4.559 1.00 0.00 C ATOM 191 CG LYS A 15 2.306 -0.886 -5.378 1.00 0.00 C ATOM 192 CD LYS A 15 2.148 0.575 -4.953 1.00 0.00 C ATOM 193 CE LYS A 15 2.142 1.502 -6.169 1.00 0.00 C ATOM 194 NZ LYS A 15 0.790 2.063 -6.387 1.00 0.00 N ATOM 0 H LYS A 15 0.352 -3.372 -2.953 1.00 0.00 H new ATOM 0 HA LYS A 15 2.943 -2.561 -3.360 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.239 -2.738 -5.089 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.411 -1.332 -4.450 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.343 -1.196 -5.249 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.073 -0.987 -6.438 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.220 0.697 -4.394 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.962 0.853 -4.284 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.858 2.310 -6.021 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.461 0.952 -7.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.804 2.690 -7.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.115 1.289 -6.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.500 2.605 -5.548 1.00 0.00 H new ATOM 204 N GLN A 16 1.194 -0.195 -1.895 1.00 0.00 N ATOM 205 CA GLN A 16 1.314 1.019 -1.105 1.00 0.00 C ATOM 206 C GLN A 16 2.265 0.795 0.072 1.00 0.00 C ATOM 207 O GLN A 16 3.096 1.649 0.376 1.00 0.00 O ATOM 208 CB GLN A 16 -0.057 1.495 -0.620 1.00 0.00 C ATOM 209 CG GLN A 16 -0.588 2.628 -1.501 1.00 0.00 C ATOM 210 CD GLN A 16 -1.590 2.100 -2.528 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.235 1.520 -3.541 1.00 0.00 O ATOM 212 NE2 GLN A 16 -2.861 2.333 -2.212 1.00 0.00 N ATOM 0 H GLN A 16 0.237 -0.513 -2.046 1.00 0.00 H new ATOM 0 HA GLN A 16 1.731 1.802 -1.739 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.760 0.662 -0.630 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.017 1.837 0.412 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.065 3.385 -0.878 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.242 3.114 -2.014 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.090 2.824 -1.348 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.607 2.020 -2.834 1.00 0.00 H new ATOM 219 N VAL A 17 2.111 -0.359 0.704 1.00 0.00 N ATOM 220 CA VAL A 17 2.945 -0.708 1.842 1.00 0.00 C ATOM 221 C VAL A 17 4.418 -0.566 1.450 1.00 0.00 C ATOM 222 O VAL A 17 5.238 -0.128 2.254 1.00 0.00 O ATOM 223 CB VAL A 17 2.591 -2.109 2.342 1.00 0.00 C ATOM 224 CG1 VAL A 17 3.451 -2.495 3.547 1.00 0.00 C ATOM 225 CG2 VAL A 17 1.102 -2.212 2.676 1.00 0.00 C ATOM 0 H VAL A 17 1.420 -1.065 0.449 1.00 0.00 H new ATOM 0 HA VAL A 17 2.762 -0.027 2.673 1.00 0.00 H new ATOM 0 HB VAL A 17 2.804 -2.815 1.539 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.179 -3.496 3.883 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.503 -2.481 3.262 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.285 -1.783 4.356 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.877 -3.218 3.029 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.853 -1.490 3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.513 -2.001 1.783 1.00 0.00 H new ATOM 235 N LYS A 18 4.708 -0.948 0.214 1.00 0.00 N ATOM 236 CA LYS A 18 6.066 -0.870 -0.293 1.00 0.00 C ATOM 237 C LYS A 18 6.517 0.592 -0.310 1.00 0.00 C ATOM 238 O LYS A 18 7.679 0.891 -0.038 1.00 0.00 O ATOM 239 CB LYS A 18 6.171 -1.561 -1.654 1.00 0.00 C ATOM 240 CG LYS A 18 7.000 -0.726 -2.632 1.00 0.00 C ATOM 241 CD LYS A 18 6.133 0.325 -3.327 1.00 0.00 C ATOM 242 CE LYS A 18 5.626 -0.188 -4.677 1.00 0.00 C ATOM 243 NZ LYS A 18 6.722 -0.201 -5.672 1.00 0.00 N ATOM 0 H LYS A 18 4.025 -1.312 -0.450 1.00 0.00 H new ATOM 0 HA LYS A 18 6.749 -1.407 0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.627 -2.544 -1.532 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.173 -1.721 -2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.814 -0.236 -2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.455 -1.378 -3.378 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.286 0.582 -2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.710 1.238 -3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.220 -1.193 -4.561 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.813 0.446 -5.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.321 -0.251 -6.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.286 0.668 -5.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.330 -1.028 -5.508 1.00 0.00 H new ATOM 253 N LYS A 19 5.574 1.465 -0.632 1.00 0.00 N ATOM 254 CA LYS A 19 5.859 2.889 -0.688 1.00 0.00 C ATOM 255 C LYS A 19 6.223 3.387 0.713 1.00 0.00 C ATOM 256 O LYS A 19 6.889 4.411 0.858 1.00 0.00 O ATOM 257 CB LYS A 19 4.692 3.644 -1.326 1.00 0.00 C ATOM 258 CG LYS A 19 4.407 4.946 -0.575 1.00 0.00 C ATOM 259 CD LYS A 19 3.588 4.682 0.690 1.00 0.00 C ATOM 260 CE LYS A 19 2.115 5.038 0.475 1.00 0.00 C ATOM 261 NZ LYS A 19 1.333 4.775 1.703 1.00 0.00 N ATOM 0 H LYS A 19 4.611 1.214 -0.857 1.00 0.00 H new ATOM 0 HA LYS A 19 6.720 3.081 -1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.923 3.864 -2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.802 3.015 -1.322 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.347 5.430 -0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.867 5.634 -1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.675 3.632 0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.990 5.268 1.517 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.025 6.088 0.198 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.711 4.455 -0.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.336 5.022 1.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.404 3.767 1.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.709 5.350 2.484 1.00 0.00 H new ATOM 271 N LEU A 20 5.769 2.640 1.708 1.00 0.00 N ATOM 272 CA LEU A 20 6.037 2.993 3.091 1.00 0.00 C ATOM 273 C LEU A 20 7.334 2.317 3.543 1.00 0.00 C ATOM 274 O LEU A 20 7.915 2.697 4.559 1.00 0.00 O ATOM 275 CB LEU A 20 4.832 2.661 3.973 1.00 0.00 C ATOM 276 CG LEU A 20 4.980 1.439 4.881 1.00 0.00 C ATOM 277 CD1 LEU A 20 5.922 1.736 6.050 1.00 0.00 C ATOM 278 CD2 LEU A 20 3.615 0.939 5.357 1.00 0.00 C ATOM 0 H LEU A 20 5.217 1.791 1.584 1.00 0.00 H new ATOM 0 HA LEU A 20 6.186 4.068 3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.614 3.528 4.597 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.967 2.507 3.328 1.00 0.00 H new ATOM 0 HG LEU A 20 5.431 0.635 4.300 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.010 0.851 6.680 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.905 2.007 5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.523 2.562 6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.750 0.070 6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.112 1.729 5.915 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.008 0.661 4.495 1.00 0.00 H new ATOM 289 N PHE A 21 7.749 1.327 2.767 1.00 0.00 N ATOM 290 CA PHE A 21 8.966 0.595 3.075 1.00 0.00 C ATOM 291 C PHE A 21 10.205 1.420 2.725 1.00 0.00 C ATOM 292 O PHE A 21 11.303 1.128 3.196 1.00 0.00 O ATOM 293 CB PHE A 21 8.954 -0.673 2.218 1.00 0.00 C ATOM 294 CG PHE A 21 8.809 -1.967 3.023 1.00 0.00 C ATOM 295 CD1 PHE A 21 7.578 -2.388 3.417 1.00 0.00 C ATOM 296 CD2 PHE A 21 9.912 -2.694 3.345 1.00 0.00 C ATOM 297 CE1 PHE A 21 7.443 -3.588 4.164 1.00 0.00 C ATOM 298 CE2 PHE A 21 9.777 -3.894 4.093 1.00 0.00 C ATOM 299 CZ PHE A 21 8.546 -4.316 4.485 1.00 0.00 C ATOM 0 H PHE A 21 7.264 1.014 1.926 1.00 0.00 H new ATOM 0 HA PHE A 21 9.003 0.366 4.140 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.134 -0.608 1.503 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.877 -0.718 1.641 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.702 -1.810 3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 21 10.890 -2.359 3.032 1.00 0.00 H new ATOM 0 HE1 PHE A 21 6.465 -3.922 4.477 1.00 0.00 H new ATOM 0 HE2 PHE A 21 10.653 -4.471 4.350 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.444 -5.230 5.052 1.00 0.00 H new ATOM 308 N LYS A 22 9.989 2.435 1.901 1.00 0.00 N ATOM 309 CA LYS A 22 11.075 3.304 1.481 1.00 0.00 C ATOM 310 C LYS A 22 11.917 3.684 2.701 1.00 0.00 C ATOM 311 O LYS A 22 13.102 3.986 2.572 1.00 0.00 O ATOM 312 CB LYS A 22 10.530 4.509 0.712 1.00 0.00 C ATOM 313 CG LYS A 22 10.300 5.699 1.646 1.00 0.00 C ATOM 314 CD LYS A 22 8.921 5.622 2.303 1.00 0.00 C ATOM 315 CE LYS A 22 8.871 6.473 3.573 1.00 0.00 C ATOM 316 NZ LYS A 22 8.729 7.906 3.233 1.00 0.00 N ATOM 0 H LYS A 22 9.077 2.675 1.513 1.00 0.00 H new ATOM 0 HA LYS A 22 11.734 2.783 0.786 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.231 4.790 -0.074 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.594 4.240 0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.072 5.717 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.388 6.629 1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.160 5.964 1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.687 4.585 2.546 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.035 6.157 4.197 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.779 6.320 4.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.697 8.469 4.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.540 8.208 2.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.850 8.050 2.696 1.00 0.00 H new ATOM 326 N LYS A 23 11.273 3.656 3.858 1.00 0.00 N ATOM 327 CA LYS A 23 11.948 3.993 5.100 1.00 0.00 C ATOM 328 C LYS A 23 12.438 2.710 5.774 1.00 0.00 C ATOM 329 O LYS A 23 13.521 2.685 6.355 1.00 0.00 O ATOM 330 CB LYS A 23 11.041 4.847 5.988 1.00 0.00 C ATOM 331 CG LYS A 23 9.618 4.286 6.017 1.00 0.00 C ATOM 332 CD LYS A 23 8.980 4.478 7.395 1.00 0.00 C ATOM 333 CE LYS A 23 7.877 5.537 7.347 1.00 0.00 C ATOM 334 NZ LYS A 23 8.447 6.888 7.552 1.00 0.00 N ATOM 0 H LYS A 23 10.290 3.405 3.962 1.00 0.00 H new ATOM 0 HA LYS A 23 12.828 4.605 4.901 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.444 4.880 7.000 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.024 5.872 5.618 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.012 4.783 5.259 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.636 3.226 5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.565 3.532 7.743 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.743 4.775 8.115 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.365 5.494 6.386 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.132 5.330 8.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.685 7.595 7.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.916 6.930 8.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.141 7.089 6.804 1.00 0.00 H new ATOM 344 N TRP A 24 11.616 1.676 5.673 1.00 0.00 N ATOM 345 CA TRP A 24 11.952 0.392 6.265 1.00 0.00 C ATOM 346 C TRP A 24 13.193 -0.148 5.552 1.00 0.00 C ATOM 347 O TRP A 24 14.242 -0.324 6.171 1.00 0.00 O ATOM 348 CB TRP A 24 10.762 -0.568 6.204 1.00 0.00 C ATOM 349 CG TRP A 24 9.540 -0.096 6.995 1.00 0.00 C ATOM 350 CD1 TRP A 24 9.341 1.098 7.569 1.00 0.00 C ATOM 351 CD2 TRP A 24 8.350 -0.862 7.276 1.00 0.00 C ATOM 352 NE1 TRP A 24 8.113 1.157 8.198 1.00 0.00 N ATOM 353 CE2 TRP A 24 7.491 -0.073 8.013 1.00 0.00 C ATOM 354 CE3 TRP A 24 8.010 -2.179 6.920 1.00 0.00 C ATOM 355 CZ2 TRP A 24 6.238 -0.510 8.457 1.00 0.00 C ATOM 356 CZ3 TRP A 24 6.754 -2.602 7.370 1.00 0.00 C ATOM 357 CH2 TRP A 24 5.878 -1.819 8.113 1.00 0.00 C ATOM 0 H TRP A 24 10.718 1.701 5.190 1.00 0.00 H new ATOM 0 HA TRP A 24 12.181 0.504 7.325 1.00 0.00 H new ATOM 0 HB2 TRP A 24 10.475 -0.709 5.162 1.00 0.00 H new ATOM 0 HB3 TRP A 24 11.074 -1.541 6.583 1.00 0.00 H new ATOM 0 HD1 TRP A 24 10.051 1.911 7.543 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.732 1.956 8.705 1.00 0.00 H new ATOM 0 HE3 TRP A 24 8.667 -2.815 6.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.584 0.127 9.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 6.444 -3.607 7.123 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.924 -2.218 8.424 1.00 0.00 H new ATOM 367 N GLY A 25 13.033 -0.395 4.261 1.00 0.00 N ATOM 368 CA GLY A 25 14.128 -0.911 3.456 1.00 0.00 C ATOM 369 C GLY A 25 14.507 -2.329 3.890 1.00 0.00 C ATOM 370 O GLY A 25 15.014 -2.530 4.992 1.00 0.00 O ATOM 0 H GLY A 25 12.162 -0.248 3.752 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.841 -0.913 2.404 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.993 -0.255 3.549 1.00 0.00 H new ATOM 374 N TRP A 26 14.244 -3.275 3.001 1.00 0.00 N ATOM 375 CA TRP A 26 14.551 -4.668 3.278 1.00 0.00 C ATOM 376 C TRP A 26 15.905 -4.990 2.642 1.00 0.00 C ATOM 377 O TRP A 26 16.172 -4.595 1.509 1.00 0.00 O ATOM 378 CB TRP A 26 13.428 -5.585 2.789 1.00 0.00 C ATOM 379 CG TRP A 26 13.156 -6.779 3.706 1.00 0.00 C ATOM 380 CD1 TRP A 26 13.277 -6.840 5.039 1.00 0.00 C ATOM 381 CD2 TRP A 26 12.707 -8.090 3.301 1.00 0.00 C ATOM 382 NE1 TRP A 26 12.943 -8.089 5.521 1.00 0.00 N ATOM 383 CE2 TRP A 26 12.584 -8.873 4.431 1.00 0.00 C ATOM 384 CE3 TRP A 26 12.414 -8.596 2.023 1.00 0.00 C ATOM 385 CZ2 TRP A 26 12.167 -10.209 4.396 1.00 0.00 C ATOM 386 CZ3 TRP A 26 11.999 -9.933 2.005 1.00 0.00 C ATOM 387 CH2 TRP A 26 11.870 -10.735 3.132 1.00 0.00 C ATOM 0 H TRP A 26 13.822 -3.105 2.088 1.00 0.00 H new ATOM 0 HA TRP A 26 14.621 -4.841 4.352 1.00 0.00 H new ATOM 0 HB2 TRP A 26 12.513 -5.001 2.689 1.00 0.00 H new ATOM 0 HB3 TRP A 26 13.681 -5.954 1.795 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.596 -6.015 5.659 1.00 0.00 H new ATOM 0 HE1 TRP A 26 12.957 -8.383 6.498 1.00 0.00 H new ATOM 0 HE3 TRP A 26 12.502 -8.001 1.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 12.079 -10.802 5.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 11.762 -10.372 1.047 1.00 0.00 H new ATOM 0 HH2 TRP A 26 11.542 -11.759 3.034 1.00 0.00 H new TER 397 TRP A 26