USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 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 Set 1.1: A 2 LYS NZ :NH3+ 161:sc= -0.331 (180deg=-0.907) USER MOD Set 1.2: A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 136:sc= 0.843 (180deg=-0.142!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= -0.0528 (180deg=-0.578) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 71:sc= 1.02 USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= -0.101 (180deg=-0.687) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.733 -1.996 -8.921 1.00 1.00 N ATOM 2 CA MET A 1 -6.524 -2.479 -8.196 1.00 1.00 C ATOM 3 C MET A 1 -5.853 -1.294 -7.505 1.00 1.00 C ATOM 4 O MET A 1 -6.371 -0.180 -7.527 1.00 1.00 O ATOM 5 CB MET A 1 -5.547 -3.137 -9.191 1.00 1.00 C ATOM 6 CG MET A 1 -6.210 -4.348 -9.896 1.00 1.00 C ATOM 7 SD MET A 1 -7.389 -3.765 -11.146 1.00 1.00 S ATOM 8 CE MET A 1 -7.600 -5.335 -12.025 1.00 1.00 C ATOM 0 H1 MET A 1 -7.768 -2.430 -9.865 1.00 1.00 H new ATOM 0 H2 MET A 1 -8.586 -2.259 -8.387 1.00 1.00 H new ATOM 0 H3 MET A 1 -7.690 -0.961 -9.017 1.00 1.00 H new ATOM 0 HA MET A 1 -6.812 -3.219 -7.449 1.00 1.00 H new ATOM 0 HB2 MET A 1 -5.231 -2.406 -9.935 1.00 1.00 H new ATOM 0 HB3 MET A 1 -4.650 -3.463 -8.665 1.00 1.00 H new ATOM 0 HG2 MET A 1 -5.447 -4.969 -10.365 1.00 1.00 H new ATOM 0 HG3 MET A 1 -6.722 -4.971 -9.163 1.00 1.00 H new ATOM 0 HE1 MET A 1 -8.300 -5.199 -12.849 1.00 1.00 H new ATOM 0 HE2 MET A 1 -6.638 -5.665 -12.417 1.00 1.00 H new ATOM 0 HE3 MET A 1 -7.989 -6.087 -11.339 1.00 1.00 H new ATOM 20 N LYS A 2 -4.698 -1.545 -6.887 1.00 1.00 N ATOM 21 CA LYS A 2 -3.951 -0.495 -6.182 1.00 1.00 C ATOM 22 C LYS A 2 -3.245 0.426 -7.185 1.00 1.00 C ATOM 23 O LYS A 2 -2.582 -0.045 -8.109 1.00 1.00 O ATOM 24 CB LYS A 2 -2.917 -1.159 -5.251 1.00 1.00 C ATOM 25 CG LYS A 2 -2.203 -0.103 -4.386 1.00 1.00 C ATOM 26 CD LYS A 2 -1.242 -0.793 -3.407 1.00 1.00 C ATOM 27 CE LYS A 2 -0.542 0.257 -2.536 1.00 1.00 C ATOM 28 NZ LYS A 2 -1.564 0.993 -1.739 1.00 1.00 N ATOM 0 H LYS A 2 -4.257 -2.464 -6.859 1.00 1.00 H new ATOM 0 HA LYS A 2 -4.641 0.110 -5.594 1.00 1.00 H new ATOM 0 HB2 LYS A 2 -3.413 -1.887 -4.609 1.00 1.00 H new ATOM 0 HB3 LYS A 2 -2.184 -1.705 -5.845 1.00 1.00 H new ATOM 0 HG2 LYS A 2 -1.652 0.589 -5.023 1.00 1.00 H new ATOM 0 HG3 LYS A 2 -2.937 0.485 -3.835 1.00 1.00 H new ATOM 0 HD2 LYS A 2 -1.791 -1.493 -2.777 1.00 1.00 H new ATOM 0 HD3 LYS A 2 -0.502 -1.373 -3.958 1.00 1.00 H new ATOM 0 HE2 LYS A 2 0.177 -0.224 -1.873 1.00 1.00 H new ATOM 0 HE3 LYS A 2 0.018 0.952 -3.162 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 -1.104 1.463 -0.934 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 -2.024 1.707 -2.339 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 -2.278 0.324 -1.387 1.00 1.00 H new ATOM 42 N PHE A 3 -3.382 1.747 -6.986 1.00 1.00 N ATOM 43 CA PHE A 3 -2.747 2.745 -7.866 1.00 1.00 C ATOM 44 C PHE A 3 -2.276 3.944 -7.044 1.00 1.00 C ATOM 45 O PHE A 3 -1.210 4.504 -7.297 1.00 1.00 O ATOM 46 CB PHE A 3 -3.739 3.210 -8.948 1.00 1.00 C ATOM 47 CG PHE A 3 -4.956 3.892 -8.311 1.00 1.00 C ATOM 48 CD1 PHE A 3 -4.898 5.256 -7.972 1.00 1.00 C ATOM 49 CD2 PHE A 3 -6.131 3.164 -8.056 1.00 1.00 C ATOM 50 CE1 PHE A 3 -6.010 5.880 -7.387 1.00 1.00 C ATOM 51 CE2 PHE A 3 -7.236 3.792 -7.472 1.00 1.00 C ATOM 52 CZ PHE A 3 -7.176 5.148 -7.139 1.00 1.00 C ATOM 0 H PHE A 3 -3.927 2.150 -6.224 1.00 1.00 H new ATOM 0 HA PHE A 3 -1.886 2.285 -8.351 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -3.244 3.902 -9.629 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -4.064 2.356 -9.542 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -3.998 5.822 -8.162 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -6.181 2.116 -8.312 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -5.966 6.927 -7.128 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -8.137 3.228 -7.278 1.00 1.00 H new ATOM 0 HZ PHE A 3 -8.031 5.631 -6.690 1.00 1.00 H new ATOM 62 N TYR A 4 -3.080 4.326 -6.056 1.00 1.00 N ATOM 63 CA TYR A 4 -2.749 5.457 -5.195 1.00 1.00 C ATOM 64 C TYR A 4 -1.464 5.187 -4.413 1.00 1.00 C ATOM 65 O TYR A 4 -0.991 4.053 -4.341 1.00 1.00 O ATOM 66 CB TYR A 4 -3.911 5.724 -4.219 1.00 1.00 C ATOM 67 CG TYR A 4 -4.200 4.465 -3.403 1.00 1.00 C ATOM 68 CD1 TYR A 4 -3.397 4.161 -2.294 1.00 1.00 C ATOM 69 CD2 TYR A 4 -5.257 3.604 -3.755 1.00 1.00 C ATOM 70 CE1 TYR A 4 -3.649 3.011 -1.541 1.00 1.00 C ATOM 71 CE2 TYR A 4 -5.506 2.455 -2.996 1.00 1.00 C ATOM 72 CZ TYR A 4 -4.703 2.159 -1.890 1.00 1.00 C ATOM 73 OH TYR A 4 -4.944 1.023 -1.146 1.00 1.00 O ATOM 0 H TYR A 4 -3.964 3.870 -5.832 1.00 1.00 H new ATOM 0 HA TYR A 4 -2.591 6.335 -5.821 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.657 6.549 -3.554 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.802 6.023 -4.772 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -2.583 4.816 -2.022 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -5.876 3.830 -4.611 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -3.029 2.779 -0.688 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -6.319 1.796 -3.265 1.00 1.00 H new ATOM 0 HH TYR A 4 -5.712 0.543 -1.521 1.00 1.00 H new ATOM 83 N THR A 5 -0.915 6.256 -3.820 1.00 1.00 N ATOM 84 CA THR A 5 0.318 6.195 -3.014 1.00 1.00 C ATOM 85 C THR A 5 0.068 6.822 -1.652 1.00 1.00 C ATOM 86 O THR A 5 0.988 7.256 -0.959 1.00 1.00 O ATOM 87 CB THR A 5 1.424 6.952 -3.754 1.00 1.00 C ATOM 88 OG1 THR A 5 1.006 8.290 -3.981 1.00 1.00 O ATOM 89 CG2 THR A 5 1.696 6.269 -5.098 1.00 1.00 C ATOM 0 H THR A 5 -1.313 7.193 -3.885 1.00 1.00 H new ATOM 0 HA THR A 5 0.622 5.159 -2.868 1.00 1.00 H new ATOM 0 HB THR A 5 2.334 6.950 -3.154 1.00 1.00 H new ATOM 0 HG1 THR A 5 1.713 8.778 -4.453 1.00 1.00 H new ATOM 0 HG21 THR A 5 2.483 6.807 -5.627 1.00 1.00 H new ATOM 0 HG22 THR A 5 2.012 5.240 -4.926 1.00 1.00 H new ATOM 0 HG23 THR A 5 0.787 6.274 -5.699 1.00 1.00 H new ATOM 97 N ILE A 6 -1.210 6.876 -1.304 1.00 1.00 N ATOM 98 CA ILE A 6 -1.694 7.464 -0.051 1.00 1.00 C ATOM 99 C ILE A 6 -2.287 6.354 0.828 1.00 1.00 C ATOM 100 O ILE A 6 -2.835 5.377 0.325 1.00 1.00 O ATOM 101 CB ILE A 6 -2.770 8.502 -0.432 1.00 1.00 C ATOM 102 CG1 ILE A 6 -2.159 9.610 -1.363 1.00 1.00 C ATOM 103 CG2 ILE A 6 -3.383 9.156 0.827 1.00 1.00 C ATOM 104 CD1 ILE A 6 -3.266 10.250 -2.215 1.00 1.00 C ATOM 0 H ILE A 6 -1.958 6.507 -1.892 1.00 1.00 H new ATOM 0 HA ILE A 6 -0.893 7.944 0.511 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.561 7.979 -0.970 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -1.666 10.373 -0.760 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -1.397 9.174 -2.009 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -4.138 9.883 0.528 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -3.844 8.388 1.448 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -2.599 9.659 1.394 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -2.833 11.017 -2.857 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.739 9.485 -2.831 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -4.012 10.702 -1.562 1.00 1.00 H new ATOM 116 N LYS A 7 -2.163 6.506 2.144 1.00 1.00 N ATOM 117 CA LYS A 7 -2.678 5.510 3.094 1.00 1.00 C ATOM 118 C LYS A 7 -4.201 5.617 3.221 1.00 1.00 C ATOM 119 O LYS A 7 -4.782 5.185 4.218 1.00 1.00 O ATOM 120 CB LYS A 7 -2.022 5.759 4.459 1.00 1.00 C ATOM 121 CG LYS A 7 -0.500 5.552 4.347 1.00 1.00 C ATOM 122 CD LYS A 7 0.172 5.881 5.688 1.00 1.00 C ATOM 123 CE LYS A 7 1.690 5.720 5.559 1.00 1.00 C ATOM 124 NZ LYS A 7 2.005 4.314 5.175 1.00 1.00 N ATOM 0 H LYS A 7 -1.711 7.308 2.582 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.440 4.509 2.735 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -2.237 6.772 4.798 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -2.438 5.079 5.203 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -0.284 4.521 4.065 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -0.094 6.189 3.561 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -0.071 6.901 5.987 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -0.208 5.221 6.468 1.00 1.00 H new ATOM 0 HE2 LYS A 7 2.078 6.410 4.809 1.00 1.00 H new ATOM 0 HE3 LYS A 7 2.175 5.969 6.503 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 3.005 4.114 5.379 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 1.404 3.663 5.719 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 1.826 4.183 4.159 1.00 1.00 H new ATOM 138 N LEU A 8 -4.837 6.215 2.214 1.00 1.00 N ATOM 139 CA LEU A 8 -6.270 6.406 2.203 1.00 1.00 C ATOM 140 C LEU A 8 -7.021 5.060 2.291 1.00 1.00 C ATOM 141 O LEU A 8 -6.403 4.004 2.140 1.00 1.00 O ATOM 142 CB LEU A 8 -6.642 7.199 0.921 1.00 1.00 C ATOM 143 CG LEU A 8 -6.083 6.537 -0.384 1.00 1.00 C ATOM 144 CD1 LEU A 8 -6.782 5.180 -0.709 1.00 1.00 C ATOM 145 CD2 LEU A 8 -6.268 7.511 -1.582 1.00 1.00 C ATOM 0 H LEU A 8 -4.364 6.578 1.386 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.576 6.975 3.081 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.727 7.276 0.848 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.255 8.215 1.002 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.026 6.332 -0.217 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -6.359 4.762 -1.622 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.626 4.484 0.115 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.851 5.345 -0.847 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -5.879 7.050 -2.490 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -7.328 7.730 -1.712 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.727 8.437 -1.385 1.00 1.00 H new ATOM 157 N PRO A 9 -8.328 5.052 2.549 1.00 1.00 N ATOM 158 CA PRO A 9 -9.139 3.805 2.656 1.00 1.00 C ATOM 159 C PRO A 9 -10.008 3.608 1.407 1.00 1.00 C ATOM 160 O PRO A 9 -11.235 3.676 1.481 1.00 1.00 O ATOM 161 CB PRO A 9 -9.992 4.141 3.884 1.00 1.00 C ATOM 162 CG PRO A 9 -10.353 5.604 3.675 1.00 1.00 C ATOM 163 CD PRO A 9 -9.219 6.209 2.782 1.00 1.00 C ATOM 0 HA PRO A 9 -8.563 2.883 2.740 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -10.881 3.512 3.940 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -9.438 3.993 4.811 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -11.324 5.700 3.189 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -10.420 6.129 4.628 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -9.612 6.611 1.848 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -8.699 7.024 3.286 1.00 1.00 H new ATOM 171 N LYS A 10 -9.361 3.404 0.257 1.00 1.00 N ATOM 172 CA LYS A 10 -10.077 3.235 -1.013 1.00 1.00 C ATOM 173 C LYS A 10 -11.008 4.434 -1.247 1.00 1.00 C ATOM 174 O LYS A 10 -12.217 4.280 -1.421 1.00 1.00 O ATOM 175 CB LYS A 10 -10.881 1.921 -1.006 1.00 1.00 C ATOM 176 CG LYS A 10 -9.923 0.728 -0.852 1.00 1.00 C ATOM 177 CD LYS A 10 -10.722 -0.583 -0.844 1.00 1.00 C ATOM 178 CE LYS A 10 -9.768 -1.775 -0.702 1.00 1.00 C ATOM 179 NZ LYS A 10 -10.557 -3.039 -0.688 1.00 1.00 N ATOM 0 H LYS A 10 -8.345 3.352 0.177 1.00 1.00 H new ATOM 0 HA LYS A 10 -9.352 3.187 -1.825 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -11.602 1.929 -0.188 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -11.449 1.826 -1.931 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -9.203 0.720 -1.670 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -9.354 0.824 0.073 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -11.437 -0.578 -0.021 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -11.297 -0.674 -1.765 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -9.056 -1.786 -1.528 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -9.189 -1.684 0.217 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -9.912 -3.850 -0.592 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -11.219 -3.026 0.114 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -11.091 -3.125 -1.576 1.00 1.00 H new ATOM 193 N PHE A 11 -10.417 5.634 -1.226 1.00 1.00 N ATOM 194 CA PHE A 11 -11.163 6.882 -1.410 1.00 1.00 C ATOM 195 C PHE A 11 -11.991 6.844 -2.696 1.00 1.00 C ATOM 196 O PHE A 11 -13.198 6.608 -2.662 1.00 1.00 O ATOM 197 CB PHE A 11 -10.159 8.062 -1.433 1.00 1.00 C ATOM 198 CG PHE A 11 -10.859 9.410 -1.231 1.00 1.00 C ATOM 199 CD1 PHE A 11 -11.617 9.978 -2.270 1.00 1.00 C ATOM 200 CD2 PHE A 11 -10.752 10.092 0.003 1.00 1.00 C ATOM 201 CE1 PHE A 11 -12.257 11.209 -2.080 1.00 1.00 C ATOM 202 CE2 PHE A 11 -11.396 11.321 0.184 1.00 1.00 C ATOM 203 CZ PHE A 11 -12.147 11.879 -0.856 1.00 1.00 C ATOM 0 H PHE A 11 -9.416 5.766 -1.082 1.00 1.00 H new ATOM 0 HA PHE A 11 -11.861 7.012 -0.583 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -9.413 7.919 -0.651 1.00 1.00 H new ATOM 0 HB3 PHE A 11 -9.627 8.068 -2.384 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -11.706 9.464 -3.216 1.00 1.00 H new ATOM 0 HD2 PHE A 11 -10.172 9.664 0.807 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -12.837 11.643 -2.881 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -11.313 11.839 1.128 1.00 1.00 H new ATOM 0 HZ PHE A 11 -12.643 12.828 -0.714 1.00 1.00 H new ATOM 213 N LEU A 12 -11.325 7.068 -3.830 1.00 1.00 N ATOM 214 CA LEU A 12 -11.985 7.049 -5.121 1.00 1.00 C ATOM 215 C LEU A 12 -12.479 5.637 -5.385 1.00 1.00 C ATOM 216 O LEU A 12 -13.540 5.432 -5.932 1.00 1.00 O ATOM 217 CB LEU A 12 -10.987 7.462 -6.229 1.00 1.00 C ATOM 218 CG LEU A 12 -10.519 8.937 -6.060 1.00 1.00 C ATOM 219 CD1 LEU A 12 -9.346 9.215 -7.023 1.00 1.00 C ATOM 220 CD2 LEU A 12 -11.673 9.944 -6.356 1.00 1.00 C ATOM 0 H LEU A 12 -10.325 7.265 -3.872 1.00 1.00 H new ATOM 0 HA LEU A 12 -12.820 7.749 -5.121 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -10.121 6.800 -6.204 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -11.455 7.338 -7.205 1.00 1.00 H new ATOM 0 HG LEU A 12 -10.205 9.074 -5.025 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.016 10.247 -6.907 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.520 8.542 -6.794 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.672 9.052 -8.050 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -11.308 10.963 -6.228 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -12.020 9.809 -7.380 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -12.498 9.764 -5.667 1.00 1.00 H new ATOM 232 N GLY A 13 -11.683 4.663 -4.987 1.00 1.00 N ATOM 233 CA GLY A 13 -12.025 3.261 -5.209 1.00 1.00 C ATOM 234 C GLY A 13 -13.453 2.926 -4.767 1.00 1.00 C ATOM 235 O GLY A 13 -14.228 2.373 -5.545 1.00 1.00 O ATOM 0 H GLY A 13 -10.795 4.811 -4.508 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -11.912 3.026 -6.267 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -11.323 2.629 -4.665 1.00 1.00 H new ATOM 239 N GLY A 14 -13.801 3.260 -3.528 1.00 1.00 N ATOM 240 CA GLY A 14 -15.149 2.984 -3.011 1.00 1.00 C ATOM 241 C GLY A 14 -16.179 3.993 -3.525 1.00 1.00 C ATOM 242 O GLY A 14 -17.323 3.639 -3.807 1.00 1.00 O ATOM 0 H GLY A 14 -13.178 3.719 -2.863 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -15.450 1.978 -3.303 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -15.131 3.008 -1.921 1.00 1.00 H new ATOM 246 N ILE A 15 -15.767 5.258 -3.606 1.00 1.00 N ATOM 247 CA ILE A 15 -16.650 6.351 -4.047 1.00 1.00 C ATOM 248 C ILE A 15 -16.869 6.336 -5.553 1.00 1.00 C ATOM 249 O ILE A 15 -18.000 6.338 -6.021 1.00 1.00 O ATOM 250 CB ILE A 15 -16.006 7.698 -3.616 1.00 1.00 C ATOM 251 CG1 ILE A 15 -15.916 7.755 -2.060 1.00 1.00 C ATOM 252 CG2 ILE A 15 -16.830 8.909 -4.146 1.00 1.00 C ATOM 253 CD1 ILE A 15 -15.038 8.935 -1.622 1.00 1.00 C ATOM 0 H ILE A 15 -14.821 5.558 -3.371 1.00 1.00 H new ATOM 0 HA ILE A 15 -17.628 6.222 -3.583 1.00 1.00 H new ATOM 0 HB ILE A 15 -15.006 7.758 -4.045 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -16.914 7.858 -1.634 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -15.501 6.822 -1.678 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -16.356 9.838 -3.829 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -16.869 8.874 -5.235 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -17.843 8.863 -3.745 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -14.983 8.964 -0.534 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -14.036 8.815 -2.033 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -15.471 9.866 -1.988 1.00 1.00 H new ATOM 265 N VAL A 16 -15.786 6.375 -6.314 1.00 1.00 N ATOM 266 CA VAL A 16 -15.892 6.426 -7.775 1.00 1.00 C ATOM 267 C VAL A 16 -16.704 5.229 -8.295 1.00 1.00 C ATOM 268 O VAL A 16 -17.402 5.334 -9.290 1.00 1.00 O ATOM 269 CB VAL A 16 -14.462 6.514 -8.411 1.00 1.00 C ATOM 270 CG1 VAL A 16 -13.867 5.104 -8.728 1.00 1.00 C ATOM 271 CG2 VAL A 16 -14.501 7.371 -9.701 1.00 1.00 C ATOM 0 H VAL A 16 -14.831 6.373 -5.955 1.00 1.00 H new ATOM 0 HA VAL A 16 -16.433 7.324 -8.075 1.00 1.00 H new ATOM 0 HB VAL A 16 -13.812 6.987 -7.675 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -12.876 5.218 -9.167 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -13.792 4.525 -7.807 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -14.518 4.584 -9.431 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -13.502 7.424 -10.133 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -15.183 6.916 -10.419 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -14.846 8.376 -9.460 1.00 1.00 H new ATOM 281 N ARG A 17 -16.645 4.108 -7.582 1.00 1.00 N ATOM 282 CA ARG A 17 -17.413 2.930 -7.952 1.00 1.00 C ATOM 283 C ARG A 17 -18.890 3.260 -7.805 1.00 1.00 C ATOM 284 O ARG A 17 -19.717 2.862 -8.624 1.00 1.00 O ATOM 285 CB ARG A 17 -17.006 1.779 -7.026 1.00 1.00 C ATOM 286 CG ARG A 17 -17.761 0.468 -7.344 1.00 1.00 C ATOM 287 CD ARG A 17 -17.369 -0.113 -8.723 1.00 1.00 C ATOM 288 NE ARG A 17 -17.796 -1.515 -8.807 1.00 1.00 N ATOM 289 CZ ARG A 17 -19.082 -1.862 -8.934 1.00 1.00 C ATOM 290 NH1 ARG A 17 -20.013 -0.948 -8.968 1.00 1.00 N ATOM 291 NH2 ARG A 17 -19.403 -3.122 -9.031 1.00 1.00 N ATOM 0 H ARG A 17 -16.073 3.993 -6.746 1.00 1.00 H new ATOM 0 HA ARG A 17 -17.221 2.632 -8.983 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -15.933 1.607 -7.115 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -17.199 2.064 -5.992 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -17.550 -0.268 -6.568 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -18.835 0.655 -7.322 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -17.835 0.468 -9.519 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -16.291 -0.042 -8.866 1.00 1.00 H new ATOM 0 HE ARG A 17 -17.089 -2.249 -8.767 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -19.762 0.038 -8.898 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -20.991 -1.220 -9.065 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -18.676 -3.837 -9.010 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -20.382 -3.393 -9.128 1.00 1.00 H new ATOM 305 N ALA A 18 -19.202 4.014 -6.753 1.00 1.00 N ATOM 306 CA ALA A 18 -20.580 4.427 -6.494 1.00 1.00 C ATOM 307 C ALA A 18 -21.078 5.302 -7.645 1.00 1.00 C ATOM 308 O ALA A 18 -22.228 5.195 -8.071 1.00 1.00 O ATOM 309 CB ALA A 18 -20.675 5.207 -5.166 1.00 1.00 C ATOM 0 H ALA A 18 -18.524 4.350 -6.069 1.00 1.00 H new ATOM 0 HA ALA A 18 -21.203 3.536 -6.416 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -21.709 5.505 -4.992 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -20.338 4.572 -4.346 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -20.046 6.095 -5.220 1.00 1.00 H new ATOM 315 N MET A 19 -20.189 6.162 -8.149 1.00 1.00 N ATOM 316 CA MET A 19 -20.543 7.049 -9.263 1.00 1.00 C ATOM 317 C MET A 19 -20.941 6.207 -10.474 1.00 1.00 C ATOM 318 O MET A 19 -21.968 6.441 -11.109 1.00 1.00 O ATOM 319 CB MET A 19 -19.335 7.929 -9.647 1.00 1.00 C ATOM 320 CG MET A 19 -18.837 8.734 -8.435 1.00 1.00 C ATOM 321 SD MET A 19 -20.024 10.024 -8.010 1.00 1.00 S ATOM 322 CE MET A 19 -19.203 10.544 -6.483 1.00 1.00 C ATOM 0 H MET A 19 -19.232 6.264 -7.810 1.00 1.00 H new ATOM 0 HA MET A 19 -21.373 7.685 -8.956 1.00 1.00 H new ATOM 0 HB2 MET A 19 -18.529 7.302 -10.028 1.00 1.00 H new ATOM 0 HB3 MET A 19 -19.616 8.610 -10.450 1.00 1.00 H new ATOM 0 HG2 MET A 19 -18.691 8.069 -7.583 1.00 1.00 H new ATOM 0 HG3 MET A 19 -17.869 9.181 -8.660 1.00 1.00 H new ATOM 0 HE1 MET A 19 -19.767 11.356 -6.025 1.00 1.00 H new ATOM 0 HE2 MET A 19 -19.152 9.702 -5.792 1.00 1.00 H new ATOM 0 HE3 MET A 19 -18.194 10.887 -6.711 1.00 1.00 H new ATOM 332 N LEU A 20 -20.110 5.210 -10.757 1.00 1.00 N ATOM 333 CA LEU A 20 -20.350 4.294 -11.862 1.00 1.00 C ATOM 334 C LEU A 20 -21.607 3.472 -11.582 1.00 1.00 C ATOM 335 O LEU A 20 -22.427 3.238 -12.471 1.00 1.00 O ATOM 336 CB LEU A 20 -19.134 3.360 -12.012 1.00 1.00 C ATOM 337 CG LEU A 20 -17.852 4.147 -12.410 1.00 1.00 C ATOM 338 CD1 LEU A 20 -16.672 3.161 -12.501 1.00 1.00 C ATOM 339 CD2 LEU A 20 -18.028 4.904 -13.762 1.00 1.00 C ATOM 0 H LEU A 20 -19.258 5.016 -10.231 1.00 1.00 H new ATOM 0 HA LEU A 20 -20.494 4.856 -12.785 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -18.961 2.833 -11.074 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -19.347 2.604 -12.768 1.00 1.00 H new ATOM 0 HG LEU A 20 -17.657 4.900 -11.646 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -15.767 3.701 -12.779 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -16.524 2.680 -11.534 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -16.888 2.403 -13.254 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -17.109 5.440 -14.001 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -18.247 4.188 -14.554 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -18.851 5.614 -13.677 1.00 1.00 H new ATOM 351 N GLY A 21 -21.745 3.036 -10.335 1.00 1.00 N ATOM 352 CA GLY A 21 -22.900 2.237 -9.928 1.00 1.00 C ATOM 353 C GLY A 21 -24.200 3.000 -10.161 1.00 1.00 C ATOM 354 O GLY A 21 -25.262 2.402 -10.324 1.00 1.00 O ATOM 0 H GLY A 21 -21.075 3.220 -9.589 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -22.917 1.303 -10.489 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -22.812 1.974 -8.874 1.00 1.00 H new ATOM 358 N SER A 22 -24.102 4.331 -10.182 1.00 1.00 N ATOM 359 CA SER A 22 -25.268 5.199 -10.410 1.00 1.00 C ATOM 360 C SER A 22 -25.472 5.415 -11.906 1.00 1.00 C ATOM 361 O SER A 22 -26.599 5.542 -12.386 1.00 1.00 O ATOM 362 CB SER A 22 -25.030 6.564 -9.747 1.00 1.00 C ATOM 363 OG SER A 22 -24.778 6.375 -8.360 1.00 1.00 O ATOM 0 H SER A 22 -23.227 4.836 -10.044 1.00 1.00 H new ATOM 0 HA SER A 22 -26.150 4.722 -9.983 1.00 1.00 H new ATOM 0 HB2 SER A 22 -24.185 7.067 -10.217 1.00 1.00 H new ATOM 0 HB3 SER A 22 -25.900 7.206 -9.886 1.00 1.00 H new ATOM 0 HG SER A 22 -23.896 5.964 -8.241 1.00 1.00 H new ATOM 369 N PHE A 23 -24.357 5.488 -12.621 1.00 1.00 N ATOM 370 CA PHE A 23 -24.358 5.728 -14.054 1.00 1.00 C ATOM 371 C PHE A 23 -25.009 4.574 -14.820 1.00 1.00 C ATOM 372 O PHE A 23 -25.869 4.788 -15.673 1.00 1.00 O ATOM 373 CB PHE A 23 -22.893 5.923 -14.491 1.00 1.00 C ATOM 374 CG PHE A 23 -22.828 6.522 -15.887 1.00 1.00 C ATOM 375 CD1 PHE A 23 -23.230 7.854 -16.064 1.00 1.00 C ATOM 376 CD2 PHE A 23 -22.370 5.775 -16.985 1.00 1.00 C ATOM 377 CE1 PHE A 23 -23.175 8.439 -17.332 1.00 1.00 C ATOM 378 CE2 PHE A 23 -22.316 6.365 -18.255 1.00 1.00 C ATOM 379 CZ PHE A 23 -22.718 7.695 -18.429 1.00 1.00 C ATOM 0 H PHE A 23 -23.425 5.382 -12.220 1.00 1.00 H new ATOM 0 HA PHE A 23 -24.947 6.616 -14.281 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -22.381 6.576 -13.785 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -22.372 4.966 -14.475 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -23.582 8.428 -15.220 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -22.060 4.749 -16.851 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -23.485 9.465 -17.467 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -21.964 5.793 -19.101 1.00 1.00 H new ATOM 0 HZ PHE A 23 -22.676 8.148 -19.409 1.00 1.00 H new ATOM 389 N ARG A 24 -24.592 3.348 -14.496 1.00 1.00 N ATOM 390 CA ARG A 24 -25.126 2.137 -15.132 1.00 1.00 C ATOM 391 C ARG A 24 -25.231 2.290 -16.658 1.00 1.00 C ATOM 392 O ARG A 24 -24.565 3.137 -17.251 1.00 1.00 O ATOM 393 CB ARG A 24 -26.505 1.773 -14.516 1.00 1.00 C ATOM 394 CG ARG A 24 -26.472 2.004 -12.987 1.00 1.00 C ATOM 395 CD ARG A 24 -27.756 1.473 -12.328 1.00 1.00 C ATOM 396 NE ARG A 24 -28.912 2.246 -12.781 1.00 1.00 N ATOM 397 CZ ARG A 24 -30.146 1.980 -12.352 1.00 1.00 C ATOM 398 NH1 ARG A 24 -30.360 1.008 -11.504 1.00 1.00 N ATOM 399 NH2 ARG A 24 -31.150 2.695 -12.781 1.00 1.00 N ATOM 0 H ARG A 24 -23.879 3.165 -13.790 1.00 1.00 H new ATOM 0 HA ARG A 24 -24.427 1.323 -14.940 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -27.288 2.382 -14.968 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -26.746 0.732 -14.731 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -25.604 1.504 -12.558 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -26.363 3.068 -12.777 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -27.893 0.421 -12.577 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -27.670 1.536 -11.243 1.00 1.00 H new ATOM 0 HE ARG A 24 -28.770 3.009 -13.443 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -29.579 0.446 -11.165 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -31.308 0.812 -11.181 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -30.989 3.455 -13.442 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -32.095 2.494 -12.455 1.00 1.00 H new ATOM 413 N LYS A 25 -26.067 1.457 -17.279 1.00 1.00 N ATOM 414 CA LYS A 25 -26.249 1.497 -18.731 1.00 1.00 C ATOM 415 C LYS A 25 -26.917 2.812 -19.141 1.00 1.00 C ATOM 416 O LYS A 25 -27.745 3.355 -18.410 1.00 1.00 O ATOM 417 CB LYS A 25 -27.124 0.308 -19.186 1.00 1.00 C ATOM 418 CG LYS A 25 -26.524 -1.059 -18.744 1.00 1.00 C ATOM 419 CD LYS A 25 -25.286 -1.444 -19.588 1.00 1.00 C ATOM 420 CE LYS A 25 -24.785 -2.833 -19.167 1.00 1.00 C ATOM 421 NZ LYS A 25 -25.844 -3.843 -19.440 1.00 1.00 N ATOM 0 H LYS A 25 -26.626 0.750 -16.802 1.00 1.00 H new ATOM 0 HA LYS A 25 -25.272 1.428 -19.209 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -28.126 0.415 -18.771 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -27.225 0.326 -20.271 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -26.245 -1.010 -17.691 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -27.283 -1.836 -18.837 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -25.542 -1.445 -20.648 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -24.496 -0.705 -19.451 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -23.876 -3.085 -19.714 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -24.530 -2.834 -18.107 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -25.413 -4.786 -19.518 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -26.534 -3.841 -18.662 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -26.326 -3.608 -20.331 1.00 1.00 H new ATOM 435 N ASP A 26 -26.537 3.320 -20.313 1.00 1.00 N ATOM 436 CA ASP A 26 -27.089 4.575 -20.823 1.00 1.00 C ATOM 437 C ASP A 26 -28.597 4.455 -21.037 1.00 1.00 C ATOM 438 O ASP A 26 -29.143 3.418 -20.700 1.00 1.00 O ATOM 439 CB ASP A 26 -26.400 4.935 -22.147 1.00 1.00 C ATOM 440 CG ASP A 26 -24.899 5.108 -21.925 1.00 1.00 C ATOM 441 OD1 ASP A 26 -24.538 5.823 -21.004 1.00 1.00 O ATOM 442 OD2 ASP A 26 -24.134 4.522 -22.673 1.00 1.00 O ATOM 0 H ASP A 26 -25.850 2.882 -20.927 1.00 1.00 H new ATOM 0 HA ASP A 26 -26.909 5.362 -20.090 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -26.579 4.152 -22.884 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -26.825 5.855 -22.549 1.00 1.00 H new TER 447 ASP A 26