USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 225 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 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 SER OG : rot -0:sc= 0.507 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 180:sc= 0 USER MOD Single : A 186 THR OG1 : rot 59:sc= 0.757 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= 0.617 K(o=0.62,f=0) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.820 7.891 8.022 1.00 0.00 N ATOM 2 CA LYS A 1 -9.200 8.243 8.490 1.00 0.00 C ATOM 3 C LYS A 1 -10.204 8.082 7.335 1.00 0.00 C ATOM 4 O LYS A 1 -10.814 9.036 6.884 1.00 0.00 O ATOM 5 CB LYS A 1 -9.116 9.704 8.955 1.00 0.00 C ATOM 6 CG LYS A 1 -8.620 9.772 10.406 1.00 0.00 C ATOM 7 CD LYS A 1 -9.766 10.200 11.334 1.00 0.00 C ATOM 8 CE LYS A 1 -9.617 11.681 11.709 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.974 11.700 13.058 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.148 8.002 8.808 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.806 6.905 7.692 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.547 8.521 7.241 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.542 7.594 9.296 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.441 10.261 8.306 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.096 10.175 8.876 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.236 8.799 10.714 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.795 10.480 10.484 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.724 10.037 10.841 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.763 9.587 12.235 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.006 12.209 10.978 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.587 12.178 11.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.846 12.685 13.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.580 11.199 13.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.048 11.230 13.008 1.00 0.00 H new ATOM 22 N LYS A 2 -10.368 6.872 6.855 1.00 0.00 N ATOM 23 CA LYS A 2 -11.320 6.607 5.728 1.00 0.00 C ATOM 24 C LYS A 2 -11.783 5.142 5.750 1.00 0.00 C ATOM 25 O LYS A 2 -11.096 4.278 6.265 1.00 0.00 O ATOM 26 CB LYS A 2 -10.522 6.899 4.453 1.00 0.00 C ATOM 27 CG LYS A 2 -11.412 7.604 3.428 1.00 0.00 C ATOM 28 CD LYS A 2 -11.012 7.165 2.018 1.00 0.00 C ATOM 29 CE LYS A 2 -12.043 7.679 1.006 1.00 0.00 C ATOM 30 NZ LYS A 2 -11.446 8.907 0.400 1.00 0.00 N ATOM 0 H LYS A 2 -9.877 6.047 7.200 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.217 7.222 5.797 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.660 7.523 4.689 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.137 5.969 4.034 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.459 7.363 3.612 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.312 8.685 3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.023 7.552 1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.950 6.078 1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.250 6.928 0.243 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.990 7.906 1.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.105 9.304 -0.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.267 9.610 1.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.550 8.663 -0.067 1.00 0.00 H new ATOM 44 N GLY A 171 -12.940 4.862 5.192 1.00 0.00 N ATOM 45 CA GLY A 171 -13.468 3.462 5.165 1.00 0.00 C ATOM 46 C GLY A 171 -12.994 2.753 3.891 1.00 0.00 C ATOM 47 O GLY A 171 -13.340 3.145 2.791 1.00 0.00 O ATOM 0 H GLY A 171 -13.546 5.554 4.750 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -13.125 2.917 6.045 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -14.557 3.474 5.202 1.00 0.00 H new ATOM 51 N PHE A 172 -12.205 1.714 4.035 1.00 0.00 N ATOM 52 CA PHE A 172 -11.696 0.967 2.837 1.00 0.00 C ATOM 53 C PHE A 172 -12.338 -0.431 2.752 1.00 0.00 C ATOM 54 O PHE A 172 -12.042 -1.287 3.566 1.00 0.00 O ATOM 55 CB PHE A 172 -10.179 0.846 3.040 1.00 0.00 C ATOM 56 CG PHE A 172 -9.519 2.209 2.984 1.00 0.00 C ATOM 57 CD1 PHE A 172 -9.419 2.896 1.767 1.00 0.00 C ATOM 58 CD2 PHE A 172 -9.003 2.782 4.154 1.00 0.00 C ATOM 59 CE1 PHE A 172 -8.806 4.153 1.721 1.00 0.00 C ATOM 60 CE2 PHE A 172 -8.390 4.039 4.107 1.00 0.00 C ATOM 61 CZ PHE A 172 -8.292 4.724 2.890 1.00 0.00 C ATOM 0 H PHE A 172 -11.890 1.349 4.934 1.00 0.00 H new ATOM 0 HA PHE A 172 -11.942 1.484 1.910 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -9.972 0.376 4.002 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -9.755 0.200 2.272 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -9.815 2.455 0.864 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -9.078 2.253 5.093 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -8.730 4.682 0.783 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -7.993 4.480 5.009 1.00 0.00 H new ATOM 0 HZ PHE A 172 -7.819 5.694 2.854 1.00 0.00 H new ATOM 71 N PRO A 173 -13.195 -0.629 1.769 1.00 0.00 N ATOM 72 CA PRO A 173 -13.861 -1.951 1.599 1.00 0.00 C ATOM 73 C PRO A 173 -12.908 -2.946 0.922 1.00 0.00 C ATOM 74 O PRO A 173 -12.497 -3.921 1.520 1.00 0.00 O ATOM 75 CB PRO A 173 -15.092 -1.620 0.752 1.00 0.00 C ATOM 76 CG PRO A 173 -14.752 -0.366 0.007 1.00 0.00 C ATOM 77 CD PRO A 173 -13.629 0.329 0.740 1.00 0.00 C ATOM 0 HA PRO A 173 -14.141 -2.435 2.535 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -15.323 -2.433 0.064 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.971 -1.475 1.380 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.452 -0.600 -1.014 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -15.624 0.285 -0.059 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -12.812 0.579 0.064 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -13.969 1.263 1.188 1.00 0.00 H new ATOM 85 N PHE A 174 -12.548 -2.688 -0.307 1.00 0.00 N ATOM 86 CA PHE A 174 -11.605 -3.587 -1.046 1.00 0.00 C ATOM 87 C PHE A 174 -10.180 -3.028 -0.919 1.00 0.00 C ATOM 88 O PHE A 174 -9.209 -3.761 -0.954 1.00 0.00 O ATOM 89 CB PHE A 174 -12.093 -3.628 -2.509 1.00 0.00 C ATOM 90 CG PHE A 174 -11.798 -2.327 -3.235 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.562 -2.144 -3.869 1.00 0.00 C ATOM 92 CD2 PHE A 174 -12.758 -1.307 -3.272 1.00 0.00 C ATOM 93 CE1 PHE A 174 -10.287 -0.946 -4.537 1.00 0.00 C ATOM 94 CE2 PHE A 174 -12.483 -0.109 -3.941 1.00 0.00 C ATOM 95 CZ PHE A 174 -11.248 0.071 -4.574 1.00 0.00 C ATOM 0 H PHE A 174 -12.871 -1.881 -0.841 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.585 -4.600 -0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -11.610 -4.454 -3.031 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -13.165 -3.822 -2.530 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -9.821 -2.929 -3.842 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -13.711 -1.446 -2.784 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -9.333 -0.806 -5.024 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -13.224 0.676 -3.969 1.00 0.00 H new ATOM 0 HZ PHE A 174 -11.036 0.995 -5.091 1.00 0.00 H new ATOM 105 N SER A 175 -10.068 -1.726 -0.764 1.00 0.00 N ATOM 106 CA SER A 175 -8.734 -1.072 -0.621 1.00 0.00 C ATOM 107 C SER A 175 -8.054 -1.496 0.687 1.00 0.00 C ATOM 108 O SER A 175 -6.855 -1.371 0.806 1.00 0.00 O ATOM 109 CB SER A 175 -8.998 0.434 -0.635 1.00 0.00 C ATOM 110 OG SER A 175 -9.532 0.806 -1.901 1.00 0.00 O ATOM 0 H SER A 175 -10.860 -1.084 -0.731 1.00 0.00 H new ATOM 0 HA SER A 175 -8.062 -1.364 -1.428 1.00 0.00 H new ATOM 0 HB2 SER A 175 -9.696 0.700 0.159 1.00 0.00 H new ATOM 0 HB3 SER A 175 -8.074 0.979 -0.443 1.00 0.00 H new ATOM 0 HG SER A 175 -9.601 0.013 -2.473 1.00 0.00 H new ATOM 116 N ILE A 176 -8.792 -1.998 1.655 1.00 0.00 N ATOM 117 CA ILE A 176 -8.159 -2.434 2.946 1.00 0.00 C ATOM 118 C ILE A 176 -7.116 -3.531 2.664 1.00 0.00 C ATOM 119 O ILE A 176 -6.052 -3.538 3.253 1.00 0.00 O ATOM 120 CB ILE A 176 -9.301 -2.941 3.851 1.00 0.00 C ATOM 121 CG1 ILE A 176 -8.735 -3.304 5.230 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.988 -4.173 3.245 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.879 -3.539 6.221 1.00 0.00 C ATOM 0 H ILE A 176 -9.803 -2.124 1.606 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.633 -1.618 3.441 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.041 -2.146 3.943 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -8.118 -4.200 5.155 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -8.090 -2.502 5.590 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.788 -4.506 3.907 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.406 -3.915 2.272 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -9.259 -4.974 3.126 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -9.468 -3.796 7.197 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -10.478 -2.632 6.307 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -10.507 -4.356 5.865 1.00 0.00 H new ATOM 135 N PHE A 177 -7.411 -4.438 1.756 1.00 0.00 N ATOM 136 CA PHE A 177 -6.443 -5.523 1.409 1.00 0.00 C ATOM 137 C PHE A 177 -5.338 -4.923 0.528 1.00 0.00 C ATOM 138 O PHE A 177 -4.195 -5.328 0.601 1.00 0.00 O ATOM 139 CB PHE A 177 -7.251 -6.574 0.638 1.00 0.00 C ATOM 140 CG PHE A 177 -6.543 -7.909 0.704 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.559 -8.224 -0.241 1.00 0.00 C ATOM 142 CD2 PHE A 177 -6.870 -8.828 1.708 1.00 0.00 C ATOM 143 CE1 PHE A 177 -4.901 -9.459 -0.181 1.00 0.00 C ATOM 144 CE2 PHE A 177 -6.213 -10.063 1.767 1.00 0.00 C ATOM 145 CZ PHE A 177 -5.228 -10.377 0.823 1.00 0.00 C ATOM 0 H PHE A 177 -8.290 -4.469 1.239 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.972 -5.970 2.284 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.252 -6.661 1.062 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.370 -6.265 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.307 -7.515 -1.016 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.629 -8.584 2.437 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -4.142 -9.703 -0.909 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -6.466 -10.773 2.540 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.720 -11.329 0.870 1.00 0.00 H new ATOM 155 N LEU A 178 -5.684 -3.949 -0.287 1.00 0.00 N ATOM 156 CA LEU A 178 -4.685 -3.282 -1.175 1.00 0.00 C ATOM 157 C LEU A 178 -3.713 -2.505 -0.291 1.00 0.00 C ATOM 158 O LEU A 178 -2.516 -2.600 -0.448 1.00 0.00 O ATOM 159 CB LEU A 178 -5.491 -2.332 -2.079 1.00 0.00 C ATOM 160 CG LEU A 178 -4.917 -2.307 -3.503 1.00 0.00 C ATOM 161 CD1 LEU A 178 -3.447 -1.880 -3.479 1.00 0.00 C ATOM 162 CD2 LEU A 178 -5.038 -3.697 -4.137 1.00 0.00 C ATOM 0 H LEU A 178 -6.633 -3.586 -0.372 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.111 -3.984 -1.780 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.533 -2.650 -2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -5.477 -1.326 -1.660 1.00 0.00 H new ATOM 0 HG LEU A 178 -5.484 -1.587 -4.094 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -3.055 -1.867 -4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -3.365 -0.883 -3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -2.873 -2.585 -2.878 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -4.629 -3.673 -5.147 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.484 -4.420 -3.538 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -6.088 -3.988 -4.177 1.00 0.00 H new ATOM 174 N LEU A 179 -4.245 -1.758 0.644 1.00 0.00 N ATOM 175 CA LEU A 179 -3.401 -0.960 1.589 1.00 0.00 C ATOM 176 C LEU A 179 -2.613 -1.928 2.477 1.00 0.00 C ATOM 177 O LEU A 179 -1.432 -1.737 2.694 1.00 0.00 O ATOM 178 CB LEU A 179 -4.376 -0.114 2.423 1.00 0.00 C ATOM 179 CG LEU A 179 -4.516 1.289 1.819 1.00 0.00 C ATOM 180 CD1 LEU A 179 -5.295 1.225 0.501 1.00 0.00 C ATOM 181 CD2 LEU A 179 -5.272 2.189 2.801 1.00 0.00 C ATOM 0 H LEU A 179 -5.249 -1.665 0.796 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.686 -0.317 1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.351 -0.600 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.018 -0.041 3.450 1.00 0.00 H new ATOM 0 HG LEU A 179 -3.521 1.692 1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -5.387 2.228 0.084 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -4.765 0.585 -0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -6.289 0.816 0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -5.374 3.187 2.375 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -6.261 1.772 2.989 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.720 2.249 3.739 1.00 0.00 H new ATOM 193 N ALA A 180 -3.257 -2.968 2.971 1.00 0.00 N ATOM 194 CA ALA A 180 -2.544 -3.967 3.830 1.00 0.00 C ATOM 195 C ALA A 180 -1.409 -4.578 2.999 1.00 0.00 C ATOM 196 O ALA A 180 -0.291 -4.706 3.467 1.00 0.00 O ATOM 197 CB ALA A 180 -3.580 -5.031 4.205 1.00 0.00 C ATOM 0 H ALA A 180 -4.246 -3.164 2.814 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.117 -3.526 4.731 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.112 -5.788 4.834 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.401 -4.564 4.749 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.965 -5.499 3.299 1.00 0.00 H new ATOM 203 N LEU A 181 -1.698 -4.931 1.760 1.00 0.00 N ATOM 204 CA LEU A 181 -0.649 -5.515 0.865 1.00 0.00 C ATOM 205 C LEU A 181 0.385 -4.429 0.527 1.00 0.00 C ATOM 206 O LEU A 181 1.568 -4.705 0.473 1.00 0.00 O ATOM 207 CB LEU A 181 -1.387 -5.983 -0.398 1.00 0.00 C ATOM 208 CG LEU A 181 -0.421 -6.729 -1.331 1.00 0.00 C ATOM 209 CD1 LEU A 181 -1.024 -8.076 -1.737 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.173 -5.889 -2.589 1.00 0.00 C ATOM 0 H LEU A 181 -2.620 -4.837 1.334 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.117 -6.344 1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.216 -6.636 -0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.815 -5.125 -0.917 1.00 0.00 H new ATOM 0 HG LEU A 181 0.520 -6.897 -0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.333 -8.599 -2.398 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -1.200 -8.679 -0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.968 -7.910 -2.256 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.512 -6.418 -3.251 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.118 -5.720 -3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 181 0.263 -4.931 -2.307 1.00 0.00 H new ATOM 222 N LEU A 182 -0.060 -3.204 0.306 1.00 0.00 N ATOM 223 CA LEU A 182 0.878 -2.077 -0.026 1.00 0.00 C ATOM 224 C LEU A 182 1.901 -1.868 1.099 1.00 0.00 C ATOM 225 O LEU A 182 3.055 -1.586 0.836 1.00 0.00 O ATOM 226 CB LEU A 182 0.004 -0.825 -0.179 1.00 0.00 C ATOM 227 CG LEU A 182 0.560 0.072 -1.288 1.00 0.00 C ATOM 228 CD1 LEU A 182 -0.573 0.914 -1.878 1.00 0.00 C ATOM 229 CD2 LEU A 182 1.637 0.996 -0.709 1.00 0.00 C ATOM 0 H LEU A 182 -1.044 -2.938 0.343 1.00 0.00 H new ATOM 0 HA LEU A 182 1.439 -2.293 -0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -1.021 -1.114 -0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.027 -0.276 0.762 1.00 0.00 H new ATOM 0 HG LEU A 182 0.998 -0.548 -2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -0.178 1.553 -2.668 1.00 0.00 H new ATOM 0 HD12 LEU A 182 -1.338 0.256 -2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -1.012 1.533 -1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 182 2.032 1.634 -1.499 1.00 0.00 H new ATOM 0 HD22 LEU A 182 1.201 1.616 0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 182 2.444 0.396 -0.290 1.00 0.00 H new ATOM 241 N SER A 183 1.494 -2.008 2.343 1.00 0.00 N ATOM 242 CA SER A 183 2.452 -1.823 3.484 1.00 0.00 C ATOM 243 C SER A 183 3.588 -2.851 3.393 1.00 0.00 C ATOM 244 O SER A 183 4.727 -2.559 3.709 1.00 0.00 O ATOM 245 CB SER A 183 1.636 -2.035 4.762 1.00 0.00 C ATOM 246 OG SER A 183 2.381 -1.556 5.876 1.00 0.00 O ATOM 0 H SER A 183 0.540 -2.242 2.616 1.00 0.00 H new ATOM 0 HA SER A 183 2.910 -0.834 3.468 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.684 -1.508 4.692 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.406 -3.093 4.890 1.00 0.00 H new ATOM 0 HG SER A 183 1.863 -1.688 6.697 1.00 0.00 H new ATOM 252 N CYS A 184 3.270 -4.042 2.955 1.00 0.00 N ATOM 253 CA CYS A 184 4.305 -5.116 2.821 1.00 0.00 C ATOM 254 C CYS A 184 5.192 -4.856 1.593 1.00 0.00 C ATOM 255 O CYS A 184 6.373 -5.140 1.617 1.00 0.00 O ATOM 256 CB CYS A 184 3.523 -6.424 2.653 1.00 0.00 C ATOM 257 SG CYS A 184 2.816 -6.919 4.245 1.00 0.00 S ATOM 0 H CYS A 184 2.328 -4.321 2.681 1.00 0.00 H new ATOM 0 HA CYS A 184 4.965 -5.151 3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.730 -6.293 1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 184 4.181 -7.207 2.277 1.00 0.00 H new ATOM 0 HG CYS A 184 2.152 -8.027 4.099 1.00 0.00 H new ATOM 263 N ILE A 185 4.634 -4.320 0.528 1.00 0.00 N ATOM 264 CA ILE A 185 5.443 -4.040 -0.712 1.00 0.00 C ATOM 265 C ILE A 185 6.086 -2.635 -0.702 1.00 0.00 C ATOM 266 O ILE A 185 6.833 -2.309 -1.602 1.00 0.00 O ATOM 267 CB ILE A 185 4.501 -4.217 -1.920 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.321 -3.238 -1.851 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.956 -5.649 -1.958 1.00 0.00 C ATOM 270 CD1 ILE A 185 2.786 -2.962 -3.261 1.00 0.00 C ATOM 0 H ILE A 185 3.649 -4.063 0.463 1.00 0.00 H new ATOM 0 HA ILE A 185 6.280 -4.736 -0.765 1.00 0.00 H new ATOM 0 HB ILE A 185 5.078 -4.013 -2.822 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.529 -3.653 -1.227 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.638 -2.305 -1.384 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.292 -5.763 -2.815 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.785 -6.352 -2.045 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.403 -5.852 -1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 185 1.949 -2.266 -3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 185 3.577 -2.527 -3.872 1.00 0.00 H new ATOM 0 HD13 ILE A 185 2.451 -3.896 -3.712 1.00 0.00 H new ATOM 282 N THR A 186 5.808 -1.812 0.286 1.00 0.00 N ATOM 283 CA THR A 186 6.398 -0.423 0.355 1.00 0.00 C ATOM 284 C THR A 186 7.925 -0.427 0.124 1.00 0.00 C ATOM 285 O THR A 186 8.443 0.440 -0.563 1.00 0.00 O ATOM 286 CB THR A 186 6.037 0.091 1.763 1.00 0.00 C ATOM 287 OG1 THR A 186 4.714 0.610 1.740 1.00 0.00 O ATOM 288 CG2 THR A 186 6.988 1.204 2.221 1.00 0.00 C ATOM 0 H THR A 186 5.188 -2.044 1.062 1.00 0.00 H new ATOM 0 HA THR A 186 6.000 0.220 -0.430 1.00 0.00 H new ATOM 0 HB THR A 186 6.122 -0.744 2.459 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.092 -0.091 1.454 1.00 0.00 H new ATOM 0 HG21 THR A 186 6.701 1.540 3.217 1.00 0.00 H new ATOM 0 HG22 THR A 186 8.009 0.823 2.246 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.930 2.041 1.525 1.00 0.00 H new ATOM 296 N VAL A 187 8.641 -1.380 0.684 1.00 0.00 N ATOM 297 CA VAL A 187 10.129 -1.427 0.491 1.00 0.00 C ATOM 298 C VAL A 187 10.475 -1.611 -1.001 1.00 0.00 C ATOM 299 O VAL A 187 11.104 -0.735 -1.569 1.00 0.00 O ATOM 300 CB VAL A 187 10.648 -2.584 1.365 1.00 0.00 C ATOM 301 CG1 VAL A 187 12.148 -2.788 1.130 1.00 0.00 C ATOM 302 CG2 VAL A 187 10.416 -2.255 2.844 1.00 0.00 C ATOM 0 H VAL A 187 8.258 -2.126 1.265 1.00 0.00 H new ATOM 0 HA VAL A 187 10.607 -0.495 0.792 1.00 0.00 H new ATOM 0 HB VAL A 187 10.111 -3.494 1.098 1.00 0.00 H new ATOM 0 HG11 VAL A 187 12.506 -3.608 1.752 1.00 0.00 H new ATOM 0 HG12 VAL A 187 12.323 -3.026 0.081 1.00 0.00 H new ATOM 0 HG13 VAL A 187 12.684 -1.875 1.389 1.00 0.00 H new ATOM 0 HG21 VAL A 187 10.784 -3.075 3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 187 10.949 -1.340 3.101 1.00 0.00 H new ATOM 0 HG23 VAL A 187 9.350 -2.116 3.023 1.00 0.00 H new ATOM 312 N PRO A 188 10.066 -2.715 -1.610 1.00 0.00 N ATOM 313 CA PRO A 188 10.368 -2.936 -3.057 1.00 0.00 C ATOM 314 C PRO A 188 9.678 -1.892 -3.951 1.00 0.00 C ATOM 315 O PRO A 188 10.137 -1.627 -5.043 1.00 0.00 O ATOM 316 CB PRO A 188 9.864 -4.354 -3.325 1.00 0.00 C ATOM 317 CG PRO A 188 8.825 -4.582 -2.280 1.00 0.00 C ATOM 318 CD PRO A 188 9.302 -3.849 -1.057 1.00 0.00 C ATOM 0 HA PRO A 188 11.428 -2.827 -3.286 1.00 0.00 H new ATOM 0 HB2 PRO A 188 9.446 -4.444 -4.328 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.671 -5.083 -3.249 1.00 0.00 H new ATOM 0 HG2 PRO A 188 7.855 -4.208 -2.606 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.704 -5.646 -2.075 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.468 -3.509 -0.442 1.00 0.00 H new ATOM 0 HD3 PRO A 188 9.925 -4.483 -0.427 1.00 0.00 H new ATOM 326 N VAL A 189 8.598 -1.298 -3.497 1.00 0.00 N ATOM 327 CA VAL A 189 7.884 -0.261 -4.315 1.00 0.00 C ATOM 328 C VAL A 189 8.815 0.941 -4.523 1.00 0.00 C ATOM 329 O VAL A 189 9.029 1.380 -5.637 1.00 0.00 O ATOM 330 CB VAL A 189 6.619 0.115 -3.514 1.00 0.00 C ATOM 331 CG1 VAL A 189 6.077 1.481 -3.951 1.00 0.00 C ATOM 332 CG2 VAL A 189 5.532 -0.940 -3.748 1.00 0.00 C ATOM 0 H VAL A 189 8.177 -1.488 -2.588 1.00 0.00 H new ATOM 0 HA VAL A 189 7.604 -0.620 -5.305 1.00 0.00 H new ATOM 0 HB VAL A 189 6.887 0.160 -2.459 1.00 0.00 H new ATOM 0 HG11 VAL A 189 5.186 1.721 -3.371 1.00 0.00 H new ATOM 0 HG12 VAL A 189 6.836 2.245 -3.783 1.00 0.00 H new ATOM 0 HG13 VAL A 189 5.823 1.450 -5.010 1.00 0.00 H new ATOM 0 HG21 VAL A 189 4.639 -0.674 -3.182 1.00 0.00 H new ATOM 0 HG22 VAL A 189 5.289 -0.983 -4.810 1.00 0.00 H new ATOM 0 HG23 VAL A 189 5.893 -1.914 -3.419 1.00 0.00 H new ATOM 342 N SER A 190 9.369 1.456 -3.453 1.00 0.00 N ATOM 343 CA SER A 190 10.304 2.627 -3.553 1.00 0.00 C ATOM 344 C SER A 190 11.590 2.226 -4.290 1.00 0.00 C ATOM 345 O SER A 190 12.190 3.029 -4.979 1.00 0.00 O ATOM 346 CB SER A 190 10.619 3.046 -2.116 1.00 0.00 C ATOM 347 OG SER A 190 9.464 3.635 -1.533 1.00 0.00 O ATOM 0 H SER A 190 9.214 1.114 -2.505 1.00 0.00 H new ATOM 0 HA SER A 190 9.855 3.446 -4.115 1.00 0.00 H new ATOM 0 HB2 SER A 190 10.933 2.180 -1.533 1.00 0.00 H new ATOM 0 HB3 SER A 190 11.447 3.755 -2.105 1.00 0.00 H new ATOM 0 HG SER A 190 9.663 3.903 -0.612 1.00 0.00 H new ATOM 353 N ALA A 191 12.002 0.990 -4.148 1.00 0.00 N ATOM 354 CA ALA A 191 13.243 0.504 -4.834 1.00 0.00 C ATOM 355 C ALA A 191 12.979 0.300 -6.332 1.00 0.00 C ATOM 356 O ALA A 191 13.847 0.523 -7.155 1.00 0.00 O ATOM 357 CB ALA A 191 13.600 -0.824 -4.158 1.00 0.00 C ATOM 0 H ALA A 191 11.527 0.288 -3.580 1.00 0.00 H new ATOM 0 HA ALA A 191 14.059 1.222 -4.752 1.00 0.00 H new ATOM 0 HB1 ALA A 191 14.501 -1.234 -4.614 1.00 0.00 H new ATOM 0 HB2 ALA A 191 13.776 -0.656 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 191 12.778 -1.528 -4.283 1.00 0.00 H new ATOM 363 N ALA A 192 11.784 -0.117 -6.673 1.00 0.00 N ATOM 364 CA ALA A 192 11.416 -0.343 -8.108 1.00 0.00 C ATOM 365 C ALA A 192 11.256 0.996 -8.846 1.00 0.00 C ATOM 366 O ALA A 192 11.450 1.062 -10.045 1.00 0.00 O ATOM 367 CB ALA A 192 10.087 -1.105 -8.078 1.00 0.00 C ATOM 0 H ALA A 192 11.036 -0.314 -6.008 1.00 0.00 H new ATOM 0 HA ALA A 192 12.188 -0.901 -8.637 1.00 0.00 H new ATOM 0 HB1 ALA A 192 9.759 -1.304 -9.098 1.00 0.00 H new ATOM 0 HB2 ALA A 192 10.221 -2.049 -7.549 1.00 0.00 H new ATOM 0 HB3 ALA A 192 9.335 -0.505 -7.565 1.00 0.00 H new ATOM 373 N GLN A 193 10.912 2.058 -8.150 1.00 0.00 N ATOM 374 CA GLN A 193 10.752 3.387 -8.823 1.00 0.00 C ATOM 375 C GLN A 193 12.120 4.066 -9.007 1.00 0.00 C ATOM 376 O GLN A 193 12.293 4.863 -9.911 1.00 0.00 O ATOM 377 CB GLN A 193 9.851 4.221 -7.904 1.00 0.00 C ATOM 378 CG GLN A 193 8.973 5.154 -8.749 1.00 0.00 C ATOM 379 CD GLN A 193 9.392 6.612 -8.534 1.00 0.00 C ATOM 380 OE1 GLN A 193 8.672 7.377 -7.924 1.00 0.00 O ATOM 381 NE2 GLN A 193 10.530 7.042 -9.011 1.00 0.00 N ATOM 0 H GLN A 193 10.736 2.060 -7.145 1.00 0.00 H new ATOM 0 HA GLN A 193 10.315 3.282 -9.816 1.00 0.00 H new ATOM 0 HB2 GLN A 193 9.225 3.565 -7.300 1.00 0.00 H new ATOM 0 HB3 GLN A 193 10.460 4.805 -7.214 1.00 0.00 H new ATOM 0 HG2 GLN A 193 9.063 4.894 -9.804 1.00 0.00 H new ATOM 0 HG3 GLN A 193 7.925 5.025 -8.477 1.00 0.00 H new ATOM 0 HE21 GLN A 193 11.141 6.406 -9.524 1.00 0.00 H new ATOM 0 HE22 GLN A 193 10.808 8.013 -8.870 1.00 0.00 H new ATOM 390 N VAL A 194 13.084 3.760 -8.165 1.00 0.00 N ATOM 391 CA VAL A 194 14.441 4.387 -8.292 1.00 0.00 C ATOM 392 C VAL A 194 15.398 3.474 -9.074 1.00 0.00 C ATOM 393 O VAL A 194 16.165 3.934 -9.900 1.00 0.00 O ATOM 394 CB VAL A 194 14.936 4.646 -6.853 1.00 0.00 C ATOM 395 CG1 VAL A 194 15.135 3.341 -6.071 1.00 0.00 C ATOM 396 CG2 VAL A 194 16.271 5.388 -6.907 1.00 0.00 C ATOM 0 H VAL A 194 12.987 3.100 -7.393 1.00 0.00 H new ATOM 0 HA VAL A 194 14.398 5.320 -8.853 1.00 0.00 H new ATOM 0 HB VAL A 194 14.176 5.239 -6.343 1.00 0.00 H new ATOM 0 HG11 VAL A 194 15.484 3.570 -5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 194 14.189 2.803 -6.014 1.00 0.00 H new ATOM 0 HG13 VAL A 194 15.874 2.722 -6.579 1.00 0.00 H new ATOM 0 HG21 VAL A 194 16.625 5.574 -5.893 1.00 0.00 H new ATOM 0 HG22 VAL A 194 17.003 4.782 -7.442 1.00 0.00 H new ATOM 0 HG23 VAL A 194 16.139 6.338 -7.425 1.00 0.00 H new ATOM 406 N LYS A 195 15.350 2.196 -8.811 1.00 0.00 N ATOM 407 CA LYS A 195 16.239 1.218 -9.514 1.00 0.00 C ATOM 408 C LYS A 195 15.451 0.421 -10.566 1.00 0.00 C ATOM 409 O LYS A 195 16.041 0.087 -11.579 1.00 0.00 O ATOM 410 CB LYS A 195 16.766 0.291 -8.412 1.00 0.00 C ATOM 411 CG LYS A 195 18.043 -0.408 -8.890 1.00 0.00 C ATOM 412 CD LYS A 195 18.822 -0.948 -7.685 1.00 0.00 C ATOM 413 CE LYS A 195 18.625 -2.466 -7.567 1.00 0.00 C ATOM 414 NZ LYS A 195 18.175 -2.711 -6.164 1.00 0.00 N ATOM 415 OXT LYS A 195 14.279 0.154 -10.346 1.00 0.00 O ATOM 0 H LYS A 195 14.721 1.778 -8.126 1.00 0.00 H new ATOM 0 HA LYS A 195 17.048 1.716 -10.048 1.00 0.00 H new ATOM 0 HB2 LYS A 195 16.971 0.865 -7.508 1.00 0.00 H new ATOM 0 HB3 LYS A 195 16.009 -0.450 -8.154 1.00 0.00 H new ATOM 0 HG2 LYS A 195 17.790 -1.224 -9.567 1.00 0.00 H new ATOM 0 HG3 LYS A 195 18.663 0.291 -9.452 1.00 0.00 H new ATOM 0 HD2 LYS A 195 19.882 -0.718 -7.795 1.00 0.00 H new ATOM 0 HD3 LYS A 195 18.482 -0.457 -6.773 1.00 0.00 H new ATOM 0 HE2 LYS A 195 17.884 -2.821 -8.283 1.00 0.00 H new ATOM 0 HE3 LYS A 195 19.552 -2.998 -7.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 18.023 -3.730 -6.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 18.902 -2.373 -5.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 17.285 -2.201 -5.991 1.00 0.00 H new TER 429 LYS A 195