USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 258 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 Single : A 1 MET CE :methyl 176:sc= 0 (180deg=-0.0195) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0.638 K(o=0.64,f=-7.6!) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 70:sc= 0.379 USER MOD Single : A 19 SER OG : rot 95:sc= 1.19 USER MOD Single : A 20 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.37) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -140:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.333 11.642 -5.644 1.00 0.00 N1+ ATOM 2 CA MET A 1 13.531 10.869 -4.403 1.00 0.00 C ATOM 3 C MET A 1 12.187 10.609 -3.729 1.00 0.00 C ATOM 4 O MET A 1 11.461 11.568 -3.477 1.00 0.00 O ATOM 5 CB MET A 1 14.511 11.577 -3.452 1.00 0.00 C ATOM 6 CG MET A 1 14.747 10.777 -2.169 1.00 0.00 C ATOM 7 SD MET A 1 15.281 9.067 -2.452 1.00 0.00 S ATOM 8 CE MET A 1 16.940 9.332 -3.147 1.00 0.00 C ATOM 0 H1 MET A 1 14.254 11.814 -6.096 1.00 0.00 H new ATOM 0 H2 MET A 1 12.723 11.106 -6.294 1.00 0.00 H new ATOM 0 H3 MET A 1 12.883 12.552 -5.418 1.00 0.00 H new ATOM 0 HA MET A 1 13.977 9.909 -4.661 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.462 11.733 -3.962 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.121 12.562 -3.198 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.500 11.287 -1.569 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.827 10.767 -1.585 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.426 8.369 -3.307 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.856 9.859 -4.098 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.534 9.927 -2.454 1.00 0.00 H new ATOM 20 N ARG A 2 11.858 9.350 -3.396 1.00 0.00 N ATOM 21 CA ARG A 2 10.560 8.961 -2.801 1.00 0.00 C ATOM 22 C ARG A 2 10.706 8.188 -1.483 1.00 0.00 C ATOM 23 O ARG A 2 11.641 7.400 -1.336 1.00 0.00 O ATOM 24 CB ARG A 2 9.704 8.219 -3.847 1.00 0.00 C ATOM 25 CG ARG A 2 10.232 6.836 -4.283 1.00 0.00 C ATOM 26 CD ARG A 2 9.402 6.228 -5.426 1.00 0.00 C ATOM 27 NE ARG A 2 8.024 5.946 -5.012 1.00 0.00 N ATOM 28 CZ ARG A 2 7.046 5.383 -5.695 1.00 0.00 C ATOM 29 NH1 ARG A 2 7.179 4.988 -6.925 1.00 0.00 N ATOM 30 NH2 ARG A 2 5.896 5.192 -5.122 1.00 0.00 N ATOM 0 H ARG A 2 12.490 8.561 -3.532 1.00 0.00 H new ATOM 0 HA ARG A 2 10.033 9.873 -2.521 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.699 8.094 -3.444 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.617 8.850 -4.732 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.270 6.930 -4.601 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.220 6.159 -3.429 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.393 6.914 -6.273 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.874 5.307 -5.767 1.00 0.00 H new ATOM 0 HE ARG A 2 7.788 6.225 -4.060 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.071 5.108 -7.406 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.392 4.558 -7.410 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.756 5.477 -4.153 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.133 4.757 -5.641 1.00 0.00 H new ATOM 44 N LYS A 3 9.779 8.377 -0.529 1.00 0.00 N ATOM 45 CA LYS A 3 9.837 7.830 0.850 1.00 0.00 C ATOM 46 C LYS A 3 9.482 6.331 0.970 1.00 0.00 C ATOM 47 O LYS A 3 9.074 5.870 2.034 1.00 0.00 O ATOM 48 CB LYS A 3 9.044 8.736 1.828 1.00 0.00 C ATOM 49 CG LYS A 3 7.506 8.684 1.700 1.00 0.00 C ATOM 50 CD LYS A 3 6.772 9.563 2.724 1.00 0.00 C ATOM 51 CE LYS A 3 6.913 11.063 2.418 1.00 0.00 C ATOM 52 NZ LYS A 3 6.189 11.916 3.397 1.00 0.00 N1+ ATOM 0 H LYS A 3 8.939 8.931 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 3 10.886 7.854 1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.314 8.460 2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.367 9.767 1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.223 8.998 0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.175 7.652 1.816 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.715 9.296 2.737 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.164 9.360 3.720 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.969 11.332 2.418 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.533 11.263 1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.316 12.917 3.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.176 11.681 3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.568 11.748 4.351 1.00 0.00 H new ATOM 66 N HIS A 4 9.621 5.562 -0.115 1.00 0.00 N ATOM 67 CA HIS A 4 9.026 4.226 -0.276 1.00 0.00 C ATOM 68 C HIS A 4 10.096 3.139 -0.448 1.00 0.00 C ATOM 69 O HIS A 4 11.021 3.285 -1.254 1.00 0.00 O ATOM 70 CB HIS A 4 8.018 4.248 -1.438 1.00 0.00 C ATOM 71 CG HIS A 4 7.056 5.413 -1.393 1.00 0.00 C ATOM 72 ND1 HIS A 4 6.886 6.360 -2.405 1.00 0.00 N ATOM 73 CD2 HIS A 4 6.354 5.817 -0.302 1.00 0.00 C ATOM 74 CE1 HIS A 4 6.046 7.284 -1.913 1.00 0.00 C ATOM 75 NE2 HIS A 4 5.704 6.977 -0.657 1.00 0.00 N ATOM 0 H HIS A 4 10.163 5.856 -0.927 1.00 0.00 H new ATOM 0 HA HIS A 4 8.489 3.968 0.637 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.565 4.278 -2.380 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.448 3.319 -1.429 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.314 5.323 0.658 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.696 8.151 -2.454 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.070 7.511 -0.063 1.00 0.00 H new ATOM 83 N LEU A 5 9.962 2.058 0.325 1.00 0.00 N ATOM 84 CA LEU A 5 10.962 0.996 0.517 1.00 0.00 C ATOM 85 C LEU A 5 10.267 -0.331 0.910 1.00 0.00 C ATOM 86 O LEU A 5 9.262 -0.687 0.302 1.00 0.00 O ATOM 87 CB LEU A 5 12.043 1.488 1.512 1.00 0.00 C ATOM 88 CG LEU A 5 11.544 1.819 2.938 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.550 1.373 3.997 1.00 0.00 C ATOM 90 CD2 LEU A 5 11.293 3.312 3.141 1.00 0.00 C ATOM 0 H LEU A 5 9.112 1.888 0.862 1.00 0.00 H new ATOM 0 HA LEU A 5 11.485 0.774 -0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.816 0.724 1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.514 2.379 1.096 1.00 0.00 H new ATOM 0 HG LEU A 5 10.605 1.277 3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.169 1.620 4.988 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.701 0.296 3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.499 1.884 3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.944 3.487 4.159 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.219 3.863 2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.536 3.653 2.435 1.00 0.00 H new ATOM 102 N GLY A 6 10.766 -1.068 1.908 1.00 0.00 N ATOM 103 CA GLY A 6 10.225 -2.365 2.361 1.00 0.00 C ATOM 104 C GLY A 6 10.212 -2.572 3.885 1.00 0.00 C ATOM 105 O GLY A 6 9.832 -3.651 4.344 1.00 0.00 O ATOM 0 H GLY A 6 11.583 -0.774 2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.206 -2.466 1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.811 -3.164 1.907 1.00 0.00 H new ATOM 109 N GLY A 7 10.608 -1.554 4.666 1.00 0.00 N ATOM 110 CA GLY A 7 10.624 -1.539 6.140 1.00 0.00 C ATOM 111 C GLY A 7 9.263 -1.215 6.773 1.00 0.00 C ATOM 112 O GLY A 7 8.222 -1.645 6.273 1.00 0.00 O ATOM 0 H GLY A 7 10.942 -0.676 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.959 -2.512 6.500 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.355 -0.805 6.478 1.00 0.00 H new ATOM 116 N CYS A 8 9.245 -0.376 7.816 1.00 0.00 N ATOM 117 CA CYS A 8 8.036 0.194 8.437 1.00 0.00 C ATOM 118 C CYS A 8 7.077 0.870 7.454 1.00 0.00 C ATOM 119 O CYS A 8 5.878 0.948 7.724 1.00 0.00 O ATOM 120 CB CYS A 8 8.450 1.243 9.476 1.00 0.00 C ATOM 121 SG CYS A 8 9.131 0.450 10.955 1.00 0.00 S ATOM 0 H CYS A 8 10.103 -0.062 8.270 1.00 0.00 H new ATOM 0 HA CYS A 8 7.506 -0.650 8.878 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.191 1.916 9.045 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.588 1.851 9.749 1.00 0.00 H new ATOM 0 HG CYS A 8 9.475 1.361 11.816 1.00 0.00 H new ATOM 127 N TRP A 9 7.594 1.344 6.316 1.00 0.00 N ATOM 128 CA TRP A 9 6.803 1.838 5.203 1.00 0.00 C ATOM 129 C TRP A 9 5.736 0.846 4.710 1.00 0.00 C ATOM 130 O TRP A 9 4.593 1.212 4.447 1.00 0.00 O ATOM 131 CB TRP A 9 7.760 2.249 4.077 1.00 0.00 C ATOM 132 CG TRP A 9 7.165 2.168 2.712 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.281 1.079 1.926 1.00 0.00 C ATOM 134 CD2 TRP A 9 6.046 2.928 2.156 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.475 1.211 0.814 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.643 2.304 0.937 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.267 4.016 2.610 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.569 2.776 0.174 1.00 0.00 C ATOM 139 CZ3 TRP A 9 4.157 4.471 1.870 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.819 3.867 0.645 1.00 0.00 C ATOM 0 H TRP A 9 8.599 1.393 6.147 1.00 0.00 H new ATOM 0 HA TRP A 9 6.232 2.700 5.549 1.00 0.00 H new ATOM 0 HB2 TRP A 9 8.096 3.271 4.255 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.643 1.612 4.115 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.912 0.228 2.136 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.492 0.585 0.009 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.526 4.506 3.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.319 2.307 -0.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.561 5.290 2.246 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.986 4.241 0.068 1.00 0.00 H new ATOM 151 N LEU A 10 6.091 -0.436 4.601 1.00 0.00 N ATOM 152 CA LEU A 10 5.262 -1.453 3.977 1.00 0.00 C ATOM 153 C LEU A 10 3.989 -1.751 4.785 1.00 0.00 C ATOM 154 O LEU A 10 2.971 -2.153 4.227 1.00 0.00 O ATOM 155 CB LEU A 10 6.180 -2.663 3.792 1.00 0.00 C ATOM 156 CG LEU A 10 5.567 -3.808 2.985 1.00 0.00 C ATOM 157 CD1 LEU A 10 5.348 -3.422 1.520 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.485 -5.026 3.027 1.00 0.00 C ATOM 0 H LEU A 10 6.979 -0.796 4.952 1.00 0.00 H new ATOM 0 HA LEU A 10 4.867 -1.125 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.095 -2.336 3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.465 -3.040 4.774 1.00 0.00 H new ATOM 0 HG LEU A 10 4.601 -4.036 3.436 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.911 -4.264 0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.673 -2.568 1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.304 -3.159 1.066 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.041 -5.837 2.450 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.454 -4.766 2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.617 -5.347 4.060 1.00 0.00 H new ATOM 170 N ALA A 11 4.006 -1.453 6.083 1.00 0.00 N ATOM 171 CA ALA A 11 2.835 -1.480 6.950 1.00 0.00 C ATOM 172 C ALA A 11 1.757 -0.429 6.578 1.00 0.00 C ATOM 173 O ALA A 11 0.621 -0.542 7.044 1.00 0.00 O ATOM 174 CB ALA A 11 3.336 -1.327 8.386 1.00 0.00 C ATOM 0 H ALA A 11 4.859 -1.179 6.571 1.00 0.00 H new ATOM 0 HA ALA A 11 2.315 -2.430 6.825 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.488 -1.342 9.071 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.011 -2.149 8.626 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.867 -0.381 8.487 1.00 0.00 H new ATOM 180 N ILE A 12 2.071 0.558 5.723 1.00 0.00 N ATOM 181 CA ILE A 12 1.082 1.492 5.137 1.00 0.00 C ATOM 182 C ILE A 12 0.456 0.922 3.855 1.00 0.00 C ATOM 183 O ILE A 12 -0.736 1.118 3.600 1.00 0.00 O ATOM 184 CB ILE A 12 1.703 2.895 4.917 1.00 0.00 C ATOM 185 CG1 ILE A 12 2.018 3.560 6.279 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.753 3.834 4.146 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.480 3.401 6.688 1.00 0.00 C ATOM 0 H ILE A 12 3.026 0.736 5.413 1.00 0.00 H new ATOM 0 HA ILE A 12 0.268 1.611 5.852 1.00 0.00 H new ATOM 0 HB ILE A 12 2.612 2.746 4.334 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.773 4.621 6.226 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.380 3.124 7.048 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.229 4.806 4.015 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.530 3.404 3.169 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.173 3.957 4.708 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.643 3.886 7.650 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.722 2.341 6.770 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.120 3.862 5.936 1.00 0.00 H new ATOM 199 N VAL A 13 1.228 0.155 3.081 1.00 0.00 N ATOM 200 CA VAL A 13 0.719 -0.662 1.969 1.00 0.00 C ATOM 201 C VAL A 13 -0.160 -1.814 2.457 1.00 0.00 C ATOM 202 O VAL A 13 -1.218 -2.049 1.889 1.00 0.00 O ATOM 203 CB VAL A 13 1.848 -1.168 1.045 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.291 -1.682 -0.287 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.890 -0.081 0.740 1.00 0.00 C ATOM 0 H VAL A 13 2.237 0.081 3.208 1.00 0.00 H new ATOM 0 HA VAL A 13 0.089 -0.003 1.371 1.00 0.00 H new ATOM 0 HB VAL A 13 2.331 -1.980 1.589 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.111 -2.031 -0.914 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.602 -2.506 -0.100 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.763 -0.876 -0.796 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.661 -0.489 0.087 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.404 0.760 0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.345 0.258 1.671 1.00 0.00 H new ATOM 215 N CYS A 14 0.201 -2.465 3.567 1.00 0.00 N ATOM 216 CA CYS A 14 -0.578 -3.534 4.200 1.00 0.00 C ATOM 217 C CYS A 14 -2.056 -3.182 4.409 1.00 0.00 C ATOM 218 O CYS A 14 -2.955 -3.855 3.915 1.00 0.00 O ATOM 219 CB CYS A 14 0.060 -3.884 5.548 1.00 0.00 C ATOM 220 SG CYS A 14 1.584 -4.835 5.317 1.00 0.00 S ATOM 0 H CYS A 14 1.067 -2.257 4.064 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.559 -4.385 3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.278 -2.970 6.100 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.644 -4.459 6.149 1.00 0.00 H new ATOM 0 HG CYS A 14 2.505 -4.065 4.818 1.00 0.00 H new ATOM 226 N VAL A 15 -2.318 -2.086 5.111 1.00 0.00 N ATOM 227 CA VAL A 15 -3.679 -1.677 5.467 1.00 0.00 C ATOM 228 C VAL A 15 -4.536 -1.269 4.278 1.00 0.00 C ATOM 229 O VAL A 15 -5.736 -1.549 4.272 1.00 0.00 O ATOM 230 CB VAL A 15 -3.590 -0.607 6.543 1.00 0.00 C ATOM 231 CG1 VAL A 15 -2.847 0.656 6.105 1.00 0.00 C ATOM 232 CG2 VAL A 15 -4.973 -0.198 7.043 1.00 0.00 C ATOM 0 H VAL A 15 -1.595 -1.452 5.452 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.209 -2.543 5.863 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.016 -1.075 7.343 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.827 1.370 6.928 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.826 0.398 5.823 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.358 1.101 5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.870 0.568 7.811 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.558 0.197 6.212 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.480 -1.067 7.463 1.00 0.00 H new ATOM 242 N LEU A 16 -3.917 -0.714 3.238 1.00 0.00 N ATOM 243 CA LEU A 16 -4.555 -0.534 1.938 1.00 0.00 C ATOM 244 C LEU A 16 -4.858 -1.918 1.343 1.00 0.00 C ATOM 245 O LEU A 16 -5.999 -2.206 0.990 1.00 0.00 O ATOM 246 CB LEU A 16 -3.596 0.321 1.081 1.00 0.00 C ATOM 247 CG LEU A 16 -3.878 0.366 -0.428 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.214 1.053 -0.698 1.00 0.00 C ATOM 249 CD2 LEU A 16 -2.780 1.157 -1.137 1.00 0.00 C ATOM 0 H LEU A 16 -2.955 -0.376 3.275 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.510 -0.012 1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.617 1.342 1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.583 -0.053 1.227 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.908 -0.658 -0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.400 1.077 -1.772 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.013 0.501 -0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.184 2.072 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.985 1.186 -2.207 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.753 2.174 -0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.817 0.677 -0.965 1.00 0.00 H new ATOM 261 N LEU A 17 -3.870 -2.815 1.314 1.00 0.00 N ATOM 262 CA LEU A 17 -3.960 -4.067 0.555 1.00 0.00 C ATOM 263 C LEU A 17 -4.987 -5.044 1.129 1.00 0.00 C ATOM 264 O LEU A 17 -5.644 -5.742 0.351 1.00 0.00 O ATOM 265 CB LEU A 17 -2.566 -4.656 0.260 1.00 0.00 C ATOM 266 CG LEU A 17 -1.977 -5.677 1.246 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.450 -7.119 1.031 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.450 -5.698 1.133 1.00 0.00 C ATOM 0 H LEU A 17 -2.988 -2.696 1.813 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.371 -3.833 -0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.607 -5.129 -0.721 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.864 -3.825 0.185 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.326 -5.345 2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.984 -7.769 1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.534 -7.166 1.138 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.169 -7.449 0.031 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.043 -6.425 1.836 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.164 -5.975 0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.054 -4.709 1.364 1.00 0.00 H new ATOM 280 N PHE A 18 -5.198 -5.060 2.452 1.00 0.00 N ATOM 281 CA PHE A 18 -6.249 -5.887 3.041 1.00 0.00 C ATOM 282 C PHE A 18 -7.617 -5.202 3.037 1.00 0.00 C ATOM 283 O PHE A 18 -8.626 -5.852 2.785 1.00 0.00 O ATOM 284 CB PHE A 18 -5.874 -6.469 4.403 1.00 0.00 C ATOM 285 CG PHE A 18 -5.586 -5.507 5.535 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.671 -4.885 6.170 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.285 -5.351 6.046 1.00 0.00 C ATOM 288 CE1 PHE A 18 -6.463 -4.133 7.338 1.00 0.00 C ATOM 289 CE2 PHE A 18 -4.079 -4.641 7.241 1.00 0.00 C ATOM 290 CZ PHE A 18 -5.173 -4.037 7.888 1.00 0.00 C ATOM 0 H PHE A 18 -4.659 -4.515 3.125 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.345 -6.748 2.380 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.685 -7.124 4.720 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.993 -7.096 4.266 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.666 -4.984 5.761 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.444 -5.777 5.520 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.292 -3.630 7.812 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.087 -4.559 7.660 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.021 -3.497 8.811 1.00 0.00 H new ATOM 300 N SER A 19 -7.674 -3.879 3.219 1.00 0.00 N ATOM 301 CA SER A 19 -8.923 -3.108 3.095 1.00 0.00 C ATOM 302 C SER A 19 -9.581 -3.289 1.722 1.00 0.00 C ATOM 303 O SER A 19 -10.800 -3.446 1.622 1.00 0.00 O ATOM 304 CB SER A 19 -8.639 -1.623 3.319 1.00 0.00 C ATOM 305 OG SER A 19 -8.392 -1.379 4.689 1.00 0.00 O ATOM 0 H SER A 19 -6.861 -3.311 3.456 1.00 0.00 H new ATOM 0 HA SER A 19 -9.611 -3.484 3.852 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.778 -1.315 2.725 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.487 -1.027 2.982 1.00 0.00 H new ATOM 0 HG SER A 19 -7.427 -1.400 4.856 1.00 0.00 H new ATOM 311 N GLN A 20 -8.765 -3.323 0.668 1.00 0.00 N ATOM 312 CA GLN A 20 -9.191 -3.517 -0.727 1.00 0.00 C ATOM 313 C GLN A 20 -9.660 -4.955 -0.985 1.00 0.00 C ATOM 314 O GLN A 20 -10.716 -5.167 -1.580 1.00 0.00 O ATOM 315 CB GLN A 20 -8.026 -3.155 -1.657 1.00 0.00 C ATOM 316 CG GLN A 20 -7.574 -1.689 -1.510 1.00 0.00 C ATOM 317 CD GLN A 20 -8.316 -0.658 -2.338 1.00 0.00 C ATOM 318 OE1 GLN A 20 -8.717 -0.869 -3.478 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.505 0.512 -1.766 1.00 0.00 N ATOM 0 H GLN A 20 -7.755 -3.213 0.760 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.042 -2.865 -0.926 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.182 -3.813 -1.447 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.323 -3.337 -2.690 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.663 -1.410 -0.460 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.516 -1.633 -1.766 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.167 0.677 -0.818 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.989 1.254 -2.271 1.00 0.00 H new ATOM 328 N LEU A 21 -8.919 -5.948 -0.481 1.00 0.00 N ATOM 329 CA LEU A 21 -9.336 -7.362 -0.415 1.00 0.00 C ATOM 330 C LEU A 21 -10.666 -7.543 0.331 1.00 0.00 C ATOM 331 O LEU A 21 -11.459 -8.419 -0.011 1.00 0.00 O ATOM 332 CB LEU A 21 -8.161 -8.182 0.174 1.00 0.00 C ATOM 333 CG LEU A 21 -8.492 -9.409 1.055 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.312 -10.382 1.057 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.731 -9.015 2.520 1.00 0.00 C ATOM 0 H LEU A 21 -7.987 -5.791 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.549 -7.741 -1.415 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.546 -8.526 -0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.546 -7.504 0.766 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.393 -9.858 0.637 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.552 -11.244 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.113 -10.714 0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.429 -9.882 1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.960 -9.906 3.104 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.835 -8.540 2.920 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.567 -8.318 2.578 1.00 0.00 H new ATOM 347 N SER A 22 -10.918 -6.720 1.346 1.00 0.00 N ATOM 348 CA SER A 22 -12.045 -6.873 2.264 1.00 0.00 C ATOM 349 C SER A 22 -13.331 -6.264 1.698 1.00 0.00 C ATOM 350 O SER A 22 -14.396 -6.863 1.799 1.00 0.00 O ATOM 351 CB SER A 22 -11.652 -6.206 3.581 1.00 0.00 C ATOM 352 OG SER A 22 -12.654 -6.336 4.561 1.00 0.00 O ATOM 0 H SER A 22 -10.333 -5.912 1.558 1.00 0.00 H new ATOM 0 HA SER A 22 -12.257 -7.931 2.417 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.726 -6.649 3.949 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.452 -5.149 3.406 1.00 0.00 H new ATOM 0 HG SER A 22 -12.362 -5.897 5.387 1.00 0.00 H new ATOM 358 N SER A 23 -13.244 -5.097 1.046 1.00 0.00 N ATOM 359 CA SER A 23 -14.403 -4.254 0.681 1.00 0.00 C ATOM 360 C SER A 23 -15.461 -4.956 -0.178 1.00 0.00 C ATOM 361 O SER A 23 -16.649 -4.631 -0.118 1.00 0.00 O ATOM 362 CB SER A 23 -13.879 -2.985 -0.014 1.00 0.00 C ATOM 363 OG SER A 23 -14.893 -2.052 -0.333 1.00 0.00 O ATOM 0 H SER A 23 -12.352 -4.700 0.750 1.00 0.00 H new ATOM 0 HA SER A 23 -14.927 -4.009 1.605 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.145 -2.504 0.633 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.359 -3.270 -0.929 1.00 0.00 H new ATOM 0 HG SER A 23 -14.714 -1.662 -1.214 1.00 0.00 H new ATOM 369 N VAL A 24 -15.061 -5.973 -0.941 1.00 0.00 N ATOM 370 CA VAL A 24 -15.930 -6.795 -1.773 1.00 0.00 C ATOM 371 C VAL A 24 -16.772 -7.802 -1.004 1.00 0.00 C ATOM 372 O VAL A 24 -17.944 -8.003 -1.331 1.00 0.00 O ATOM 373 CB VAL A 24 -15.068 -7.508 -2.823 1.00 0.00 C ATOM 374 CG1 VAL A 24 -14.299 -6.499 -3.683 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.056 -8.532 -2.288 1.00 0.00 C ATOM 0 H VAL A 24 -14.082 -6.256 -0.996 1.00 0.00 H new ATOM 0 HA VAL A 24 -16.651 -6.124 -2.240 1.00 0.00 H new ATOM 0 HB VAL A 24 -15.803 -8.068 -3.402 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -13.697 -7.032 -4.418 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -15.005 -5.846 -4.197 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -13.648 -5.900 -3.046 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -13.506 -8.970 -3.121 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -13.358 -8.036 -1.613 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -14.584 -9.318 -1.749 1.00 0.00 H new ATOM 385 N LYS A 25 -16.194 -8.442 0.009 1.00 0.00 N ATOM 386 CA LYS A 25 -16.832 -9.454 0.856 1.00 0.00 C ATOM 387 C LYS A 25 -17.368 -8.909 2.184 1.00 0.00 C ATOM 388 O LYS A 25 -17.982 -9.662 2.946 1.00 0.00 O ATOM 389 CB LYS A 25 -15.865 -10.642 1.046 1.00 0.00 C ATOM 390 CG LYS A 25 -14.491 -10.251 1.631 1.00 0.00 C ATOM 391 CD LYS A 25 -13.689 -11.459 2.134 1.00 0.00 C ATOM 392 CE LYS A 25 -13.520 -12.558 1.074 1.00 0.00 C ATOM 393 NZ LYS A 25 -12.717 -13.696 1.579 1.00 0.00 N1+ ATOM 0 H LYS A 25 -15.226 -8.264 0.276 1.00 0.00 H new ATOM 0 HA LYS A 25 -17.726 -9.801 0.339 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -16.332 -11.375 1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -15.712 -11.129 0.083 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -13.912 -9.730 0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.638 -9.551 2.454 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.705 -11.123 2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -14.187 -11.879 3.007 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.501 -12.916 0.763 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.039 -12.139 0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.627 -14.415 0.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.771 -13.360 1.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.188 -14.113 2.407 1.00 0.00 H new ATOM 407 N ALA A 26 -17.092 -7.638 2.473 1.00 0.00 N ATOM 408 CA ALA A 26 -17.200 -7.039 3.813 1.00 0.00 C ATOM 409 C ALA A 26 -17.247 -5.490 3.770 1.00 0.00 C ATOM 410 O ALA A 26 -17.646 -4.911 2.757 1.00 0.00 O ATOM 411 CB ALA A 26 -15.999 -7.539 4.634 1.00 0.00 C ATOM 0 H ALA A 26 -16.778 -6.974 1.765 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.139 -7.344 4.274 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.043 -7.116 5.638 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.029 -8.627 4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.073 -7.229 4.150 1.00 0.00 H new ATOM 417 N ARG A 27 -16.864 -4.809 4.862 1.00 0.00 N ATOM 418 CA ARG A 27 -16.703 -3.341 4.937 1.00 0.00 C ATOM 419 C ARG A 27 -15.427 -2.843 4.246 1.00 0.00 C ATOM 420 O ARG A 27 -15.497 -2.018 3.334 1.00 0.00 O ATOM 421 CB ARG A 27 -16.733 -2.894 6.411 1.00 0.00 C ATOM 422 CG ARG A 27 -18.116 -2.988 7.064 1.00 0.00 C ATOM 423 CD ARG A 27 -18.756 -1.615 7.307 1.00 0.00 C ATOM 424 NE ARG A 27 -18.926 -0.857 6.052 1.00 0.00 N ATOM 425 CZ ARG A 27 -19.962 -0.875 5.236 1.00 0.00 C ATOM 426 NH1 ARG A 27 -21.007 -1.621 5.429 1.00 0.00 N ATOM 427 NH2 ARG A 27 -19.957 -0.146 4.169 1.00 0.00 N ATOM 0 H ARG A 27 -16.651 -5.274 5.744 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.537 -2.893 4.397 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.032 -3.505 6.979 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.382 -1.864 6.475 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.773 -3.582 6.428 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.029 -3.516 8.014 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -19.726 -1.746 7.786 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.135 -1.042 7.996 1.00 0.00 H new ATOM 0 HE ARG A 27 -18.152 -0.248 5.785 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -21.054 -2.232 6.244 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -21.781 -1.596 4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -19.152 0.443 3.958 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -20.758 -0.160 3.538 1.00 0.00 H new ATOM 441 N GLY A 28 -14.272 -3.380 4.646 1.00 0.00 N ATOM 442 CA GLY A 28 -12.960 -3.130 4.046 1.00 0.00 C ATOM 443 C GLY A 28 -12.559 -1.654 4.081 1.00 0.00 C ATOM 444 O GLY A 28 -12.398 -1.072 5.156 1.00 0.00 O ATOM 0 H GLY A 28 -14.224 -4.029 5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.208 -3.718 4.572 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -12.968 -3.474 3.012 1.00 0.00 H new ATOM 448 N ILE A 29 -12.407 -1.055 2.893 1.00 0.00 N ATOM 449 CA ILE A 29 -12.104 0.372 2.668 1.00 0.00 C ATOM 450 C ILE A 29 -13.008 1.325 3.459 1.00 0.00 C ATOM 451 O ILE A 29 -12.530 2.278 4.081 1.00 0.00 O ATOM 452 CB ILE A 29 -12.177 0.707 1.152 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.232 -0.147 0.272 1.00 0.00 C ATOM 454 CG2 ILE A 29 -11.884 2.195 0.883 1.00 0.00 C ATOM 455 CD1 ILE A 29 -11.695 -0.219 -1.193 1.00 0.00 C ATOM 0 H ILE A 29 -12.495 -1.573 2.019 1.00 0.00 H new ATOM 0 HA ILE A 29 -11.091 0.528 3.038 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.202 0.466 0.871 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.227 0.272 0.312 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.173 -1.156 0.681 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.944 2.390 -0.188 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.616 2.810 1.406 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.884 2.439 1.240 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.997 -0.830 -1.766 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.689 -0.664 -1.239 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.728 0.786 -1.614 1.00 0.00 H new ATOM 467 N LYS A 30 -14.313 1.066 3.430 1.00 0.00 N ATOM 468 CA LYS A 30 -15.357 1.953 3.983 1.00 0.00 C ATOM 469 C LYS A 30 -16.651 1.233 4.357 1.00 0.00 C ATOM 470 O LYS A 30 -17.514 1.000 3.481 1.00 0.00 O ATOM 471 CB LYS A 30 -15.585 3.140 3.023 1.00 0.00 C ATOM 472 CG LYS A 30 -16.336 4.262 3.746 1.00 0.00 C ATOM 473 CD LYS A 30 -16.833 5.356 2.800 1.00 0.00 C ATOM 474 CE LYS A 30 -17.691 6.312 3.629 1.00 0.00 C ATOM 475 NZ LYS A 30 -18.159 7.479 2.851 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -16.832 0.957 5.561 1.00 0.00 O ATOM 0 H LYS A 30 -14.692 0.216 3.013 1.00 0.00 H new ATOM 0 HA LYS A 30 -14.992 2.337 4.935 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -14.628 3.510 2.655 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.155 2.811 2.154 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.186 3.837 4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.680 4.707 4.494 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -15.994 5.885 2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.414 4.925 1.985 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.553 5.773 4.021 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -17.115 6.660 4.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -18.735 8.094 3.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -17.339 8.012 2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -18.732 7.153 2.047 1.00 0.00 H new TER 490 LYS A 30