USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 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 -177:sc= 0 (180deg=-0.0189) USER MOD Single : A 1 MET N :NH3+ 136:sc= 0.0145 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 154:sc= 1.21 (180deg=0.685) USER MOD Single : A 4 HIS : no HD1:sc= -0.778 X(o=-0.78,f=-0.38) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 81:sc= 0.325 USER MOD Single : A 19 SER OG : rot 94:sc= 1.25 USER MOD Single : A 20 GLN : amide:sc= -0.0952 X(o=-0.095,f=-0.0015) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 83:sc= 1.26 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 9.992 13.457 -4.954 1.00 0.00 N1+ ATOM 2 CA MET A 1 11.142 12.856 -4.242 1.00 0.00 C ATOM 3 C MET A 1 10.860 11.389 -3.917 1.00 0.00 C ATOM 4 O MET A 1 9.742 11.069 -3.512 1.00 0.00 O ATOM 5 CB MET A 1 11.458 13.660 -2.967 1.00 0.00 C ATOM 6 CG MET A 1 12.599 13.086 -2.116 1.00 0.00 C ATOM 7 SD MET A 1 12.800 13.857 -0.487 1.00 0.00 S ATOM 8 CE MET A 1 13.331 15.526 -0.958 1.00 0.00 C ATOM 0 H1 MET A 1 9.792 14.398 -4.559 1.00 0.00 H new ATOM 0 H2 MET A 1 10.218 13.547 -5.965 1.00 0.00 H new ATOM 0 H3 MET A 1 9.156 12.849 -4.839 1.00 0.00 H new ATOM 0 HA MET A 1 12.018 12.892 -4.890 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.712 14.681 -3.251 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.558 13.714 -2.355 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.428 12.018 -1.978 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.533 13.190 -2.669 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.547 16.106 -0.061 1.00 0.00 H new ATOM 0 HE2 MET A 1 14.229 15.462 -1.573 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.537 16.014 -1.524 1.00 0.00 H new ATOM 20 N ARG A 2 11.855 10.496 -4.038 1.00 0.00 N ATOM 21 CA ARG A 2 11.783 9.101 -3.563 1.00 0.00 C ATOM 22 C ARG A 2 11.479 9.034 -2.053 1.00 0.00 C ATOM 23 O ARG A 2 12.161 9.676 -1.249 1.00 0.00 O ATOM 24 CB ARG A 2 13.070 8.367 -3.988 1.00 0.00 C ATOM 25 CG ARG A 2 13.230 6.963 -3.387 1.00 0.00 C ATOM 26 CD ARG A 2 14.430 6.236 -4.011 1.00 0.00 C ATOM 27 NE ARG A 2 14.779 5.031 -3.246 1.00 0.00 N ATOM 28 CZ ARG A 2 15.462 3.979 -3.675 1.00 0.00 C ATOM 29 NH1 ARG A 2 15.856 3.848 -4.912 1.00 0.00 N ATOM 30 NH2 ARG A 2 15.776 3.021 -2.852 1.00 0.00 N ATOM 0 H ARG A 2 12.748 10.725 -4.475 1.00 0.00 H new ATOM 0 HA ARG A 2 10.945 8.582 -4.029 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.086 8.287 -5.075 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.930 8.972 -3.700 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.365 7.038 -2.308 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.321 6.385 -3.555 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.197 5.962 -5.040 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.287 6.908 -4.046 1.00 0.00 H new ATOM 0 HE ARG A 2 14.460 5.001 -2.278 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.640 4.574 -5.595 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.380 3.020 -5.195 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.496 3.078 -1.873 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.302 2.213 -3.186 1.00 0.00 H new ATOM 44 N LYS A 3 10.437 8.289 -1.669 1.00 0.00 N ATOM 45 CA LYS A 3 9.857 8.278 -0.305 1.00 0.00 C ATOM 46 C LYS A 3 9.386 6.915 0.204 1.00 0.00 C ATOM 47 O LYS A 3 9.161 6.753 1.407 1.00 0.00 O ATOM 48 CB LYS A 3 8.720 9.319 -0.236 1.00 0.00 C ATOM 49 CG LYS A 3 7.497 8.944 -1.098 1.00 0.00 C ATOM 50 CD LYS A 3 6.326 9.933 -0.970 1.00 0.00 C ATOM 51 CE LYS A 3 6.620 11.353 -1.474 1.00 0.00 C ATOM 52 NZ LYS A 3 7.045 11.361 -2.893 1.00 0.00 N1+ ATOM 0 H LYS A 3 9.955 7.658 -2.309 1.00 0.00 H new ATOM 0 HA LYS A 3 10.671 8.539 0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.404 9.433 0.801 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.102 10.287 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.803 8.889 -2.143 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.154 7.949 -0.814 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.473 9.537 -1.521 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.030 9.989 0.078 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.729 11.970 -1.359 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.400 11.802 -0.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.815 12.281 -3.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.071 11.201 -2.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.548 10.607 -3.408 1.00 0.00 H new ATOM 66 N HIS A 4 9.248 5.950 -0.697 1.00 0.00 N ATOM 67 CA HIS A 4 8.896 4.555 -0.407 1.00 0.00 C ATOM 68 C HIS A 4 10.148 3.675 -0.311 1.00 0.00 C ATOM 69 O HIS A 4 11.222 4.062 -0.774 1.00 0.00 O ATOM 70 CB HIS A 4 7.884 4.054 -1.448 1.00 0.00 C ATOM 71 CG HIS A 4 6.618 4.881 -1.495 1.00 0.00 C ATOM 72 ND1 HIS A 4 5.943 5.248 -2.664 1.00 0.00 N ATOM 73 CD2 HIS A 4 5.979 5.435 -0.423 1.00 0.00 C ATOM 74 CE1 HIS A 4 4.906 6.005 -2.264 1.00 0.00 C ATOM 75 NE2 HIS A 4 4.912 6.141 -0.934 1.00 0.00 N ATOM 0 H HIS A 4 9.383 6.120 -1.694 1.00 0.00 H new ATOM 0 HA HIS A 4 8.418 4.494 0.571 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.352 4.061 -2.433 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.626 3.019 -1.225 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.255 5.339 0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 4 4.171 6.442 -2.924 1.00 0.00 H new ATOM 0 HE2 HIS A 4 4.238 6.678 -0.388 1.00 0.00 H new ATOM 83 N LEU A 5 10.028 2.529 0.361 1.00 0.00 N ATOM 84 CA LEU A 5 11.151 1.652 0.721 1.00 0.00 C ATOM 85 C LEU A 5 10.662 0.224 1.063 1.00 0.00 C ATOM 86 O LEU A 5 9.706 -0.260 0.457 1.00 0.00 O ATOM 87 CB LEU A 5 12.018 2.329 1.817 1.00 0.00 C ATOM 88 CG LEU A 5 11.373 2.637 3.188 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.487 2.841 4.211 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.534 3.918 3.186 1.00 0.00 C ATOM 0 H LEU A 5 9.127 2.173 0.679 1.00 0.00 H new ATOM 0 HA LEU A 5 11.808 1.513 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.884 1.691 1.995 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.392 3.268 1.409 1.00 0.00 H new ATOM 0 HG LEU A 5 10.720 1.797 3.425 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.050 3.060 5.186 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.090 1.935 4.278 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.118 3.674 3.901 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.110 4.077 4.177 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.166 4.766 2.922 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.729 3.824 2.457 1.00 0.00 H new ATOM 102 N GLY A 6 11.308 -0.455 2.014 1.00 0.00 N ATOM 103 CA GLY A 6 11.099 -1.855 2.374 1.00 0.00 C ATOM 104 C GLY A 6 11.423 -1.993 3.854 1.00 0.00 C ATOM 105 O GLY A 6 12.585 -2.140 4.236 1.00 0.00 O ATOM 0 H GLY A 6 12.031 -0.016 2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.069 -2.153 2.176 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.739 -2.505 1.778 1.00 0.00 H new ATOM 109 N GLY A 7 10.403 -1.791 4.679 1.00 0.00 N ATOM 110 CA GLY A 7 10.540 -1.479 6.097 1.00 0.00 C ATOM 111 C GLY A 7 9.177 -1.183 6.727 1.00 0.00 C ATOM 112 O GLY A 7 8.144 -1.545 6.159 1.00 0.00 O ATOM 0 H GLY A 7 9.431 -1.841 4.372 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.009 -2.316 6.614 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.197 -0.618 6.222 1.00 0.00 H new ATOM 116 N CYS A 8 9.156 -0.415 7.820 1.00 0.00 N ATOM 117 CA CYS A 8 7.954 0.157 8.431 1.00 0.00 C ATOM 118 C CYS A 8 6.973 0.857 7.471 1.00 0.00 C ATOM 119 O CYS A 8 5.778 0.920 7.767 1.00 0.00 O ATOM 120 CB CYS A 8 8.393 1.149 9.512 1.00 0.00 C ATOM 121 SG CYS A 8 8.932 0.244 10.992 1.00 0.00 S ATOM 0 H CYS A 8 10.008 -0.166 8.322 1.00 0.00 H new ATOM 0 HA CYS A 8 7.394 -0.689 8.829 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.206 1.772 9.139 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.569 1.817 9.763 1.00 0.00 H new ATOM 0 HG CYS A 8 9.306 1.090 11.906 1.00 0.00 H new ATOM 127 N TRP A 9 7.434 1.345 6.315 1.00 0.00 N ATOM 128 CA TRP A 9 6.589 1.844 5.234 1.00 0.00 C ATOM 129 C TRP A 9 5.516 0.835 4.780 1.00 0.00 C ATOM 130 O TRP A 9 4.356 1.188 4.565 1.00 0.00 O ATOM 131 CB TRP A 9 7.492 2.324 4.087 1.00 0.00 C ATOM 132 CG TRP A 9 6.912 2.195 2.718 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.185 1.165 1.896 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.739 2.860 2.143 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.383 1.240 0.774 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.427 2.221 0.906 1.00 0.00 C ATOM 137 CE3 TRP A 9 4.874 3.884 2.575 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.324 2.599 0.121 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.746 4.257 1.810 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.474 3.616 0.587 1.00 0.00 C ATOM 0 H TRP A 9 8.430 1.404 6.103 1.00 0.00 H new ATOM 0 HA TRP A 9 6.008 2.689 5.605 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.744 3.370 4.259 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.425 1.762 4.122 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.920 0.396 2.085 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.486 0.644 -0.048 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.076 4.392 3.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.133 2.115 -0.826 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.090 5.038 2.165 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.611 3.906 0.006 1.00 0.00 H new ATOM 151 N LEU A 10 5.867 -0.456 4.730 1.00 0.00 N ATOM 152 CA LEU A 10 4.965 -1.530 4.302 1.00 0.00 C ATOM 153 C LEU A 10 3.758 -1.702 5.226 1.00 0.00 C ATOM 154 O LEU A 10 2.755 -2.253 4.785 1.00 0.00 O ATOM 155 CB LEU A 10 5.724 -2.862 4.207 1.00 0.00 C ATOM 156 CG LEU A 10 6.862 -2.860 3.175 1.00 0.00 C ATOM 157 CD1 LEU A 10 7.677 -4.143 3.298 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.358 -2.738 1.736 1.00 0.00 C ATOM 0 H LEU A 10 6.796 -0.787 4.989 1.00 0.00 H new ATOM 0 HA LEU A 10 4.588 -1.239 3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.136 -3.104 5.187 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.019 -3.653 3.953 1.00 0.00 H new ATOM 0 HG LEU A 10 7.476 -1.986 3.391 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.482 -4.135 2.563 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.101 -4.210 4.300 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.031 -5.003 3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.206 -2.742 1.052 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.703 -3.579 1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.804 -1.806 1.622 1.00 0.00 H new ATOM 170 N ALA A 11 3.798 -1.196 6.461 1.00 0.00 N ATOM 171 CA ALA A 11 2.642 -1.192 7.355 1.00 0.00 C ATOM 172 C ALA A 11 1.447 -0.421 6.747 1.00 0.00 C ATOM 173 O ALA A 11 0.297 -0.819 6.944 1.00 0.00 O ATOM 174 CB ALA A 11 3.096 -0.600 8.695 1.00 0.00 C ATOM 0 H ALA A 11 4.635 -0.778 6.868 1.00 0.00 H new ATOM 0 HA ALA A 11 2.279 -2.209 7.506 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.255 -0.582 9.388 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.896 -1.212 9.111 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.460 0.416 8.539 1.00 0.00 H new ATOM 180 N ILE A 12 1.706 0.633 5.958 1.00 0.00 N ATOM 181 CA ILE A 12 0.684 1.416 5.237 1.00 0.00 C ATOM 182 C ILE A 12 0.132 0.636 4.034 1.00 0.00 C ATOM 183 O ILE A 12 -1.071 0.677 3.761 1.00 0.00 O ATOM 184 CB ILE A 12 1.261 2.794 4.813 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.587 3.686 6.036 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.269 3.572 3.926 1.00 0.00 C ATOM 187 CD1 ILE A 12 2.994 3.500 6.613 1.00 0.00 C ATOM 0 H ILE A 12 2.654 0.975 5.798 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.153 1.595 5.911 1.00 0.00 H new ATOM 0 HB ILE A 12 2.174 2.574 4.260 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.463 4.730 5.749 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.858 3.482 6.821 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.705 4.531 3.648 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.056 2.995 3.026 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.657 3.740 4.476 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.129 4.166 7.465 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.121 2.467 6.936 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.735 3.734 5.848 1.00 0.00 H new ATOM 199 N VAL A 13 1.002 -0.114 3.344 1.00 0.00 N ATOM 200 CA VAL A 13 0.641 -0.974 2.204 1.00 0.00 C ATOM 201 C VAL A 13 -0.166 -2.191 2.643 1.00 0.00 C ATOM 202 O VAL A 13 -1.175 -2.512 2.037 1.00 0.00 O ATOM 203 CB VAL A 13 1.884 -1.404 1.392 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.487 -2.075 0.071 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.808 -0.225 1.066 1.00 0.00 C ATOM 0 H VAL A 13 1.997 -0.142 3.566 1.00 0.00 H new ATOM 0 HA VAL A 13 0.008 -0.374 1.550 1.00 0.00 H new ATOM 0 HB VAL A 13 2.417 -2.111 2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.385 -2.365 -0.474 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.887 -2.961 0.279 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.906 -1.377 -0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.665 -0.582 0.495 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.262 0.513 0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.154 0.233 1.993 1.00 0.00 H new ATOM 215 N CYS A 14 0.221 -2.836 3.742 1.00 0.00 N ATOM 216 CA CYS A 14 -0.462 -3.993 4.317 1.00 0.00 C ATOM 217 C CYS A 14 -1.941 -3.744 4.604 1.00 0.00 C ATOM 218 O CYS A 14 -2.814 -4.471 4.138 1.00 0.00 O ATOM 219 CB CYS A 14 0.277 -4.384 5.597 1.00 0.00 C ATOM 220 SG CYS A 14 1.824 -5.225 5.159 1.00 0.00 S ATOM 0 H CYS A 14 1.046 -2.558 4.274 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.441 -4.802 3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.488 -3.497 6.195 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.347 -5.038 6.206 1.00 0.00 H new ATOM 0 HG CYS A 14 2.728 -4.341 4.857 1.00 0.00 H new ATOM 226 N VAL A 15 -2.244 -2.679 5.337 1.00 0.00 N ATOM 227 CA VAL A 15 -3.628 -2.350 5.683 1.00 0.00 C ATOM 228 C VAL A 15 -4.474 -1.920 4.494 1.00 0.00 C ATOM 229 O VAL A 15 -5.661 -2.248 4.451 1.00 0.00 O ATOM 230 CB VAL A 15 -3.630 -1.356 6.832 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.050 0.002 6.450 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.048 -1.131 7.365 1.00 0.00 C ATOM 0 H VAL A 15 -1.552 -2.026 5.705 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.124 -3.261 6.018 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.996 -1.802 7.599 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.080 0.666 7.314 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.018 -0.122 6.123 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.638 0.434 5.640 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.019 -0.415 8.187 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.679 -0.741 6.566 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.457 -2.076 7.722 1.00 0.00 H new ATOM 242 N LEU A 16 -3.861 -1.292 3.488 1.00 0.00 N ATOM 243 CA LEU A 16 -4.506 -1.063 2.203 1.00 0.00 C ATOM 244 C LEU A 16 -4.802 -2.416 1.531 1.00 0.00 C ATOM 245 O LEU A 16 -5.923 -2.663 1.087 1.00 0.00 O ATOM 246 CB LEU A 16 -3.569 -0.161 1.365 1.00 0.00 C ATOM 247 CG LEU A 16 -3.887 -0.012 -0.133 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.177 0.773 -0.347 1.00 0.00 C ATOM 249 CD2 LEU A 16 -2.757 0.752 -0.827 1.00 0.00 C ATOM 0 H LEU A 16 -2.909 -0.931 3.545 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.465 -0.556 2.310 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.571 0.834 1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.555 -0.550 1.458 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.995 -1.014 -0.548 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.376 0.862 -1.415 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.004 0.251 0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.074 1.768 0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.986 0.856 -1.888 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.658 1.741 -0.379 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.822 0.205 -0.709 1.00 0.00 H new ATOM 261 N LEU A 17 -3.824 -3.327 1.521 1.00 0.00 N ATOM 262 CA LEU A 17 -3.875 -4.529 0.682 1.00 0.00 C ATOM 263 C LEU A 17 -4.948 -5.527 1.119 1.00 0.00 C ATOM 264 O LEU A 17 -5.538 -6.177 0.252 1.00 0.00 O ATOM 265 CB LEU A 17 -2.468 -5.116 0.432 1.00 0.00 C ATOM 266 CG LEU A 17 -1.938 -6.201 1.380 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.455 -7.614 1.076 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.411 -6.277 1.286 1.00 0.00 C ATOM 0 H LEU A 17 -2.980 -3.254 2.090 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.221 -4.226 -0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.457 -5.526 -0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.758 -4.289 0.448 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.292 -5.905 2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.032 -8.318 1.792 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.542 -7.628 1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.159 -7.901 0.067 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.043 -7.049 1.962 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.121 -6.521 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.019 -5.315 1.565 1.00 0.00 H new ATOM 280 N PHE A 18 -5.256 -5.608 2.422 1.00 0.00 N ATOM 281 CA PHE A 18 -6.343 -6.468 2.905 1.00 0.00 C ATOM 282 C PHE A 18 -7.691 -5.731 2.908 1.00 0.00 C ATOM 283 O PHE A 18 -8.725 -6.321 2.610 1.00 0.00 O ATOM 284 CB PHE A 18 -6.013 -7.093 4.265 1.00 0.00 C ATOM 285 CG PHE A 18 -5.889 -6.186 5.474 1.00 0.00 C ATOM 286 CD1 PHE A 18 -7.057 -5.722 6.099 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.640 -5.944 6.071 1.00 0.00 C ATOM 288 CE1 PHE A 18 -6.984 -5.066 7.344 1.00 0.00 C ATOM 289 CE2 PHE A 18 -4.565 -5.307 7.323 1.00 0.00 C ATOM 290 CZ PHE A 18 -5.739 -4.872 7.964 1.00 0.00 C ATOM 0 H PHE A 18 -4.770 -5.091 3.155 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.442 -7.294 2.201 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.783 -7.832 4.484 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.073 -7.634 4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.016 -5.868 5.624 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.735 -6.248 5.567 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.886 -4.712 7.822 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.605 -5.152 7.793 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.683 -4.391 8.929 1.00 0.00 H new ATOM 300 N SER A 19 -7.704 -4.423 3.174 1.00 0.00 N ATOM 301 CA SER A 19 -8.936 -3.617 3.149 1.00 0.00 C ATOM 302 C SER A 19 -9.610 -3.610 1.773 1.00 0.00 C ATOM 303 O SER A 19 -10.834 -3.714 1.677 1.00 0.00 O ATOM 304 CB SER A 19 -8.611 -2.187 3.580 1.00 0.00 C ATOM 305 OG SER A 19 -8.263 -2.173 4.954 1.00 0.00 O ATOM 0 H SER A 19 -6.867 -3.891 3.412 1.00 0.00 H new ATOM 0 HA SER A 19 -9.642 -4.072 3.843 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.789 -1.794 2.982 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.470 -1.539 3.405 1.00 0.00 H new ATOM 0 HG SER A 19 -7.290 -2.246 5.046 1.00 0.00 H new ATOM 311 N GLN A 20 -8.805 -3.554 0.709 1.00 0.00 N ATOM 312 CA GLN A 20 -9.265 -3.543 -0.689 1.00 0.00 C ATOM 313 C GLN A 20 -9.783 -4.924 -1.127 1.00 0.00 C ATOM 314 O GLN A 20 -10.855 -5.023 -1.720 1.00 0.00 O ATOM 315 CB GLN A 20 -8.117 -3.077 -1.600 1.00 0.00 C ATOM 316 CG GLN A 20 -7.588 -1.674 -1.242 1.00 0.00 C ATOM 317 CD GLN A 20 -8.223 -0.480 -1.940 1.00 0.00 C ATOM 318 OE1 GLN A 20 -8.396 -0.413 -3.154 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.502 0.555 -1.181 1.00 0.00 N ATOM 0 H GLN A 20 -7.789 -3.514 0.794 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.100 -2.847 -0.773 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.298 -3.794 -1.537 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.461 -3.076 -2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.705 -1.536 -0.167 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.518 -1.655 -1.451 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.359 0.501 -0.173 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.862 1.413 -1.600 1.00 0.00 H new ATOM 328 N LEU A 21 -9.072 -5.981 -0.734 1.00 0.00 N ATOM 329 CA LEU A 21 -9.501 -7.392 -0.788 1.00 0.00 C ATOM 330 C LEU A 21 -10.825 -7.664 -0.043 1.00 0.00 C ATOM 331 O LEU A 21 -11.542 -8.612 -0.370 1.00 0.00 O ATOM 332 CB LEU A 21 -8.305 -8.232 -0.273 1.00 0.00 C ATOM 333 CG LEU A 21 -8.602 -9.581 0.415 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.373 -10.486 0.349 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.950 -9.412 1.901 1.00 0.00 C ATOM 0 H LEU A 21 -8.133 -5.879 -0.349 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.747 -7.678 -1.811 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.647 -8.428 -1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.744 -7.616 0.430 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.452 -10.013 -0.113 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.593 -11.435 0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.110 -10.667 -0.693 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.538 -10.003 0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.151 -10.389 2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.113 -8.945 2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.834 -8.782 1.998 1.00 0.00 H new ATOM 347 N SER A 22 -11.137 -6.863 0.979 1.00 0.00 N ATOM 348 CA SER A 22 -12.232 -7.116 1.920 1.00 0.00 C ATOM 349 C SER A 22 -13.567 -6.480 1.509 1.00 0.00 C ATOM 350 O SER A 22 -14.614 -7.126 1.595 1.00 0.00 O ATOM 351 CB SER A 22 -11.805 -6.600 3.300 1.00 0.00 C ATOM 352 OG SER A 22 -12.863 -6.663 4.229 1.00 0.00 O ATOM 0 H SER A 22 -10.626 -6.004 1.180 1.00 0.00 H new ATOM 0 HA SER A 22 -12.413 -8.191 1.932 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.964 -7.190 3.665 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.458 -5.570 3.212 1.00 0.00 H new ATOM 0 HG SER A 22 -12.556 -6.328 5.097 1.00 0.00 H new ATOM 358 N SER A 23 -13.551 -5.216 1.064 1.00 0.00 N ATOM 359 CA SER A 23 -14.754 -4.352 1.023 1.00 0.00 C ATOM 360 C SER A 23 -15.857 -4.846 0.064 1.00 0.00 C ATOM 361 O SER A 23 -17.011 -4.420 0.142 1.00 0.00 O ATOM 362 CB SER A 23 -14.341 -2.916 0.671 1.00 0.00 C ATOM 363 OG SER A 23 -15.258 -1.973 1.192 1.00 0.00 O ATOM 0 H SER A 23 -12.707 -4.757 0.721 1.00 0.00 H new ATOM 0 HA SER A 23 -15.197 -4.391 2.018 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.345 -2.715 1.067 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.281 -2.808 -0.412 1.00 0.00 H new ATOM 0 HG SER A 23 -15.044 -1.793 2.131 1.00 0.00 H new ATOM 369 N VAL A 24 -15.532 -5.784 -0.824 1.00 0.00 N ATOM 370 CA VAL A 24 -16.419 -6.416 -1.795 1.00 0.00 C ATOM 371 C VAL A 24 -17.461 -7.351 -1.200 1.00 0.00 C ATOM 372 O VAL A 24 -18.557 -7.507 -1.749 1.00 0.00 O ATOM 373 CB VAL A 24 -15.543 -7.234 -2.755 1.00 0.00 C ATOM 374 CG1 VAL A 24 -14.637 -6.319 -3.577 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.652 -8.304 -2.098 1.00 0.00 C ATOM 0 H VAL A 24 -14.580 -6.145 -0.887 1.00 0.00 H new ATOM 0 HA VAL A 24 -16.974 -5.613 -2.280 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.268 -7.761 -3.375 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -14.026 -6.921 -4.250 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -15.248 -5.630 -4.160 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -13.989 -5.752 -2.908 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.077 -8.821 -2.867 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -13.970 -7.827 -1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.277 -9.023 -1.568 1.00 0.00 H new ATOM 385 N LYS A 25 -17.112 -8.000 -0.094 1.00 0.00 N ATOM 386 CA LYS A 25 -17.955 -8.952 0.631 1.00 0.00 C ATOM 387 C LYS A 25 -18.219 -8.519 2.074 1.00 0.00 C ATOM 388 O LYS A 25 -18.868 -9.256 2.826 1.00 0.00 O ATOM 389 CB LYS A 25 -17.328 -10.355 0.542 1.00 0.00 C ATOM 390 CG LYS A 25 -15.972 -10.476 1.259 1.00 0.00 C ATOM 391 CD LYS A 25 -15.535 -11.941 1.336 1.00 0.00 C ATOM 392 CE LYS A 25 -14.155 -12.039 1.988 1.00 0.00 C ATOM 393 NZ LYS A 25 -13.756 -13.449 2.195 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.198 -7.874 0.341 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.937 -8.979 0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -18.021 -11.080 0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -17.198 -10.619 -0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.220 -9.893 0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -16.047 -10.059 2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.260 -12.516 1.911 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.506 -12.374 0.336 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.418 -11.539 1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.165 -11.518 2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.816 -13.482 2.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.448 -13.918 2.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.724 -13.939 1.278 1.00 0.00 H new ATOM 407 N ALA A 26 -17.656 -7.373 2.459 1.00 0.00 N ATOM 408 CA ALA A 26 -17.542 -6.912 3.847 1.00 0.00 C ATOM 409 C ALA A 26 -17.297 -5.390 3.938 1.00 0.00 C ATOM 410 O ALA A 26 -17.447 -4.662 2.954 1.00 0.00 O ATOM 411 CB ALA A 26 -16.403 -7.709 4.506 1.00 0.00 C ATOM 0 H ALA A 26 -17.252 -6.716 1.791 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.481 -7.087 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.289 -7.392 5.543 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.639 -8.773 4.476 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.473 -7.528 3.967 1.00 0.00 H new ATOM 417 N ARG A 27 -16.901 -4.899 5.118 1.00 0.00 N ATOM 418 CA ARG A 27 -16.604 -3.478 5.366 1.00 0.00 C ATOM 419 C ARG A 27 -15.283 -3.048 4.706 1.00 0.00 C ATOM 420 O ARG A 27 -15.297 -2.202 3.815 1.00 0.00 O ATOM 421 CB ARG A 27 -16.653 -3.190 6.881 1.00 0.00 C ATOM 422 CG ARG A 27 -17.974 -3.643 7.537 1.00 0.00 C ATOM 423 CD ARG A 27 -18.077 -3.191 8.999 1.00 0.00 C ATOM 424 NE ARG A 27 -16.955 -3.704 9.809 1.00 0.00 N ATOM 425 CZ ARG A 27 -16.497 -3.186 10.927 1.00 0.00 C ATOM 426 NH1 ARG A 27 -17.187 -2.356 11.651 1.00 0.00 N ATOM 427 NH2 ARG A 27 -15.299 -3.490 11.326 1.00 0.00 N ATOM 0 H ARG A 27 -16.775 -5.485 5.943 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.372 -2.866 4.894 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -15.819 -3.695 7.369 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.519 -2.121 7.047 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.815 -3.240 6.973 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.049 -4.729 7.488 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.090 -2.102 9.043 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -19.020 -3.538 9.422 1.00 0.00 H new ATOM 0 HE ARG A 27 -16.488 -4.544 9.467 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -18.125 -2.082 11.358 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.791 -1.979 12.512 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -14.723 -4.125 10.773 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -14.934 -3.094 12.192 1.00 0.00 H new ATOM 441 N GLY A 28 -14.157 -3.697 5.025 1.00 0.00 N ATOM 442 CA GLY A 28 -12.875 -3.521 4.319 1.00 0.00 C ATOM 443 C GLY A 28 -12.335 -2.078 4.368 1.00 0.00 C ATOM 444 O GLY A 28 -11.948 -1.577 5.430 1.00 0.00 O ATOM 0 H GLY A 28 -14.106 -4.369 5.791 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.135 -4.192 4.755 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.000 -3.818 3.278 1.00 0.00 H new ATOM 448 N ILE A 29 -12.293 -1.435 3.195 1.00 0.00 N ATOM 449 CA ILE A 29 -11.994 -0.008 2.945 1.00 0.00 C ATOM 450 C ILE A 29 -12.715 0.939 3.925 1.00 0.00 C ATOM 451 O ILE A 29 -13.931 0.838 4.111 1.00 0.00 O ATOM 452 CB ILE A 29 -12.377 0.332 1.480 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.420 -0.375 0.493 1.00 0.00 C ATOM 454 CG2 ILE A 29 -12.407 1.836 1.144 1.00 0.00 C ATOM 455 CD1 ILE A 29 -11.928 -0.412 -0.952 1.00 0.00 C ATOM 0 H ILE A 29 -12.481 -1.932 2.324 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.927 0.145 3.107 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.400 -0.030 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.455 0.130 0.515 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.253 -1.397 0.834 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.685 1.970 0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -13.137 2.336 1.780 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.421 2.267 1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.200 -0.924 -1.581 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.878 -0.944 -0.990 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.068 0.606 -1.315 1.00 0.00 H new ATOM 467 N LYS A 30 -11.971 1.905 4.481 1.00 0.00 N ATOM 468 CA LYS A 30 -12.469 2.990 5.354 1.00 0.00 C ATOM 469 C LYS A 30 -12.009 4.374 4.900 1.00 0.00 C ATOM 470 O LYS A 30 -11.085 4.466 4.058 1.00 0.00 O ATOM 471 CB LYS A 30 -12.124 2.700 6.831 1.00 0.00 C ATOM 472 CG LYS A 30 -10.614 2.629 7.137 1.00 0.00 C ATOM 473 CD LYS A 30 -10.331 2.415 8.635 1.00 0.00 C ATOM 474 CE LYS A 30 -10.589 3.681 9.467 1.00 0.00 C ATOM 475 NZ LYS A 30 -10.473 3.415 10.920 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -12.586 5.367 5.390 1.00 0.00 O ATOM 0 H LYS A 30 -10.963 1.959 4.332 1.00 0.00 H new ATOM 0 HA LYS A 30 -13.555 3.009 5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.571 3.475 7.454 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.584 1.755 7.119 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.168 1.815 6.565 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.135 3.551 6.807 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.957 1.605 9.008 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.295 2.103 8.765 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.878 4.456 9.181 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.585 4.065 9.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.654 4.292 11.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.169 2.694 11.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.515 3.072 11.135 1.00 0.00 H new TER 490 LYS A 30