USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 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+ 150:sc= -0.0494 (180deg=-0.697) USER MOD Single : A 1 LYS NZ :NH3+ -159:sc= 1.29 (180deg=1.16) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 SER OG : rot -22:sc= 0.344 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 80:sc= 0.11 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= -0.436 X(o=-0.44,f=-0.23) USER MOD Single : A 195 LYS NZ :NH3+ -164:sc= 1.02 (180deg=0.827) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -25.580 3.560 1.929 1.00 0.00 N ATOM 2 CA LYS A 1 -24.962 2.203 1.778 1.00 0.00 C ATOM 3 C LYS A 1 -24.109 2.136 0.497 1.00 0.00 C ATOM 4 O LYS A 1 -24.599 1.834 -0.576 1.00 0.00 O ATOM 5 CB LYS A 1 -26.122 1.185 1.748 1.00 0.00 C ATOM 6 CG LYS A 1 -27.166 1.536 0.673 1.00 0.00 C ATOM 7 CD LYS A 1 -27.475 0.298 -0.177 1.00 0.00 C ATOM 8 CE LYS A 1 -27.556 0.687 -1.661 1.00 0.00 C ATOM 9 NZ LYS A 1 -26.198 0.422 -2.224 1.00 0.00 N ATOM 0 H1 LYS A 1 -26.486 3.475 2.433 1.00 0.00 H new ATOM 0 H2 LYS A 1 -24.939 4.175 2.470 1.00 0.00 H new ATOM 0 H3 LYS A 1 -25.744 3.973 0.989 1.00 0.00 H new ATOM 0 HA LYS A 1 -24.289 1.980 2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -25.725 0.188 1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -26.604 1.154 2.725 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -28.078 1.901 1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -26.792 2.339 0.039 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -26.701 -0.456 -0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -28.417 -0.147 0.143 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -28.315 0.101 -2.178 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -27.830 1.736 -1.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -26.070 0.975 -3.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -25.474 0.697 -1.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -26.103 -0.591 -2.440 1.00 0.00 H new ATOM 22 N LYS A 2 -22.832 2.422 0.612 1.00 0.00 N ATOM 23 CA LYS A 2 -21.924 2.383 -0.583 1.00 0.00 C ATOM 24 C LYS A 2 -20.476 2.101 -0.150 1.00 0.00 C ATOM 25 O LYS A 2 -20.182 2.021 1.030 1.00 0.00 O ATOM 26 CB LYS A 2 -22.047 3.765 -1.248 1.00 0.00 C ATOM 27 CG LYS A 2 -21.519 4.877 -0.326 1.00 0.00 C ATOM 28 CD LYS A 2 -21.182 6.120 -1.157 1.00 0.00 C ATOM 29 CE LYS A 2 -20.318 7.083 -0.330 1.00 0.00 C ATOM 30 NZ LYS A 2 -19.552 7.893 -1.323 1.00 0.00 N ATOM 0 H LYS A 2 -22.377 2.682 1.487 1.00 0.00 H new ATOM 0 HA LYS A 2 -22.200 1.588 -1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -21.490 3.771 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -23.090 3.960 -1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -22.267 5.123 0.428 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -20.632 4.532 0.206 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -20.652 5.829 -2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -22.099 6.618 -1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -20.937 7.721 0.301 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.646 6.536 0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.942 8.570 -0.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -18.964 7.263 -1.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -20.215 8.411 -1.934 1.00 0.00 H new ATOM 44 N GLY A 171 -19.576 1.956 -1.097 1.00 0.00 N ATOM 45 CA GLY A 171 -18.144 1.686 -0.755 1.00 0.00 C ATOM 46 C GLY A 171 -17.876 0.176 -0.717 1.00 0.00 C ATOM 47 O GLY A 171 -18.717 -0.602 -0.306 1.00 0.00 O ATOM 0 H GLY A 171 -19.775 2.014 -2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -17.493 2.158 -1.491 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -17.905 2.128 0.212 1.00 0.00 H new ATOM 51 N PHE A 172 -16.704 -0.236 -1.141 1.00 0.00 N ATOM 52 CA PHE A 172 -16.354 -1.691 -1.136 1.00 0.00 C ATOM 53 C PHE A 172 -15.097 -1.923 -0.285 1.00 0.00 C ATOM 54 O PHE A 172 -14.135 -1.183 -0.409 1.00 0.00 O ATOM 55 CB PHE A 172 -16.096 -2.062 -2.602 1.00 0.00 C ATOM 56 CG PHE A 172 -17.377 -1.949 -3.400 1.00 0.00 C ATOM 57 CD1 PHE A 172 -18.442 -2.825 -3.152 1.00 0.00 C ATOM 58 CD2 PHE A 172 -17.497 -0.965 -4.389 1.00 0.00 C ATOM 59 CE1 PHE A 172 -19.624 -2.715 -3.893 1.00 0.00 C ATOM 60 CE2 PHE A 172 -18.679 -0.856 -5.129 1.00 0.00 C ATOM 61 CZ PHE A 172 -19.743 -1.731 -4.881 1.00 0.00 C ATOM 0 H PHE A 172 -15.970 0.379 -1.493 1.00 0.00 H new ATOM 0 HA PHE A 172 -17.149 -2.303 -0.709 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -15.336 -1.404 -3.024 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -15.707 -3.078 -2.665 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -18.351 -3.584 -2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -16.676 -0.290 -4.581 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -20.445 -3.390 -3.702 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -18.771 -0.097 -5.892 1.00 0.00 H new ATOM 0 HZ PHE A 172 -20.656 -1.647 -5.452 1.00 0.00 H new ATOM 71 N PRO A 173 -15.134 -2.938 0.556 1.00 0.00 N ATOM 72 CA PRO A 173 -13.968 -3.256 1.437 1.00 0.00 C ATOM 73 C PRO A 173 -12.814 -3.928 0.656 1.00 0.00 C ATOM 74 O PRO A 173 -12.312 -4.967 1.048 1.00 0.00 O ATOM 75 CB PRO A 173 -14.566 -4.200 2.483 1.00 0.00 C ATOM 76 CG PRO A 173 -15.750 -4.828 1.823 1.00 0.00 C ATOM 77 CD PRO A 173 -16.249 -3.876 0.771 1.00 0.00 C ATOM 0 HA PRO A 173 -13.517 -2.365 1.873 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -13.842 -4.955 2.790 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -14.860 -3.656 3.381 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -15.476 -5.783 1.375 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -16.532 -5.032 2.555 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -16.507 -4.402 -0.148 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -17.147 -3.354 1.103 1.00 0.00 H new ATOM 85 N PHE A 174 -12.383 -3.339 -0.437 1.00 0.00 N ATOM 86 CA PHE A 174 -11.262 -3.932 -1.237 1.00 0.00 C ATOM 87 C PHE A 174 -9.962 -3.153 -0.988 1.00 0.00 C ATOM 88 O PHE A 174 -8.886 -3.723 -0.971 1.00 0.00 O ATOM 89 CB PHE A 174 -11.707 -3.884 -2.714 1.00 0.00 C ATOM 90 CG PHE A 174 -11.564 -2.494 -3.303 1.00 0.00 C ATOM 91 CD1 PHE A 174 -12.624 -1.584 -3.222 1.00 0.00 C ATOM 92 CD2 PHE A 174 -10.368 -2.119 -3.931 1.00 0.00 C ATOM 93 CE1 PHE A 174 -12.491 -0.302 -3.766 1.00 0.00 C ATOM 94 CE2 PHE A 174 -10.235 -0.837 -4.475 1.00 0.00 C ATOM 95 CZ PHE A 174 -11.296 0.072 -4.393 1.00 0.00 C ATOM 0 H PHE A 174 -12.762 -2.469 -0.810 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.053 -4.962 -0.949 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -11.111 -4.588 -3.296 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -12.746 -4.206 -2.791 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -13.546 -1.872 -2.739 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -9.549 -2.820 -3.995 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -13.310 0.399 -3.702 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -9.313 -0.549 -4.958 1.00 0.00 H new ATOM 0 HZ PHE A 174 -11.193 1.062 -4.813 1.00 0.00 H new ATOM 105 N SER A 175 -10.065 -1.858 -0.790 1.00 0.00 N ATOM 106 CA SER A 175 -8.855 -1.010 -0.532 1.00 0.00 C ATOM 107 C SER A 175 -8.132 -1.472 0.736 1.00 0.00 C ATOM 108 O SER A 175 -6.928 -1.339 0.841 1.00 0.00 O ATOM 109 CB SER A 175 -9.359 0.425 -0.357 1.00 0.00 C ATOM 110 OG SER A 175 -10.215 0.766 -1.442 1.00 0.00 O ATOM 0 H SER A 175 -10.948 -1.347 -0.796 1.00 0.00 H new ATOM 0 HA SER A 175 -8.145 -1.085 -1.356 1.00 0.00 H new ATOM 0 HB2 SER A 175 -9.896 0.520 0.587 1.00 0.00 H new ATOM 0 HB3 SER A 175 -8.516 1.115 -0.315 1.00 0.00 H new ATOM 0 HG SER A 175 -10.025 0.181 -2.205 1.00 0.00 H new ATOM 116 N ILE A 176 -8.859 -2.013 1.686 1.00 0.00 N ATOM 117 CA ILE A 176 -8.234 -2.498 2.957 1.00 0.00 C ATOM 118 C ILE A 176 -7.170 -3.567 2.651 1.00 0.00 C ATOM 119 O ILE A 176 -6.123 -3.586 3.267 1.00 0.00 O ATOM 120 CB ILE A 176 -9.390 -3.045 3.821 1.00 0.00 C ATOM 121 CG1 ILE A 176 -8.879 -3.345 5.235 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.984 -4.324 3.220 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.022 -2.100 6.113 1.00 0.00 C ATOM 0 H ILE A 176 -9.870 -2.140 1.633 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.713 -1.704 3.492 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.171 -2.285 3.854 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -9.442 -4.172 5.667 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -7.835 -3.656 5.196 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.795 -4.681 3.854 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.369 -4.112 2.223 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -9.210 -5.089 3.155 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -8.657 -2.319 7.117 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -8.439 -1.284 5.685 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -10.071 -1.809 6.164 1.00 0.00 H new ATOM 135 N PHE A 177 -7.423 -4.437 1.698 1.00 0.00 N ATOM 136 CA PHE A 177 -6.423 -5.489 1.341 1.00 0.00 C ATOM 137 C PHE A 177 -5.324 -4.863 0.474 1.00 0.00 C ATOM 138 O PHE A 177 -4.181 -5.270 0.538 1.00 0.00 O ATOM 139 CB PHE A 177 -7.193 -6.560 0.559 1.00 0.00 C ATOM 140 CG PHE A 177 -6.458 -7.878 0.647 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.422 -8.167 -0.251 1.00 0.00 C ATOM 142 CD2 PHE A 177 -6.812 -8.813 1.629 1.00 0.00 C ATOM 143 CE1 PHE A 177 -4.741 -9.387 -0.166 1.00 0.00 C ATOM 144 CE2 PHE A 177 -6.131 -10.033 1.712 1.00 0.00 C ATOM 145 CZ PHE A 177 -5.096 -10.320 0.814 1.00 0.00 C ATOM 0 H PHE A 177 -8.284 -4.461 1.152 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.946 -5.923 2.219 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.200 -6.666 0.963 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.297 -6.259 -0.483 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.149 -7.448 -1.009 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.610 -8.592 2.322 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -3.941 -9.608 -0.857 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -6.404 -10.753 2.469 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.572 -11.262 0.878 1.00 0.00 H new ATOM 155 N LEU A 178 -5.664 -3.873 -0.325 1.00 0.00 N ATOM 156 CA LEU A 178 -4.653 -3.199 -1.197 1.00 0.00 C ATOM 157 C LEU A 178 -3.681 -2.422 -0.311 1.00 0.00 C ATOM 158 O LEU A 178 -2.485 -2.492 -0.495 1.00 0.00 O ATOM 159 CB LEU A 178 -5.438 -2.256 -2.120 1.00 0.00 C ATOM 160 CG LEU A 178 -5.647 -2.918 -3.486 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.625 -4.088 -3.357 1.00 0.00 C ATOM 162 CD2 LEU A 178 -6.217 -1.889 -4.469 1.00 0.00 C ATOM 0 H LEU A 178 -6.611 -3.503 -0.408 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.073 -3.907 -1.789 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.402 -2.014 -1.672 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.897 -1.317 -2.240 1.00 0.00 H new ATOM 0 HG LEU A 178 -4.690 -3.289 -3.852 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -6.767 -4.552 -4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -6.223 -4.823 -2.660 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -7.583 -3.723 -2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -6.366 -2.358 -5.441 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -7.171 -1.518 -4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -5.519 -1.058 -4.571 1.00 0.00 H new ATOM 174 N LEU A 179 -4.203 -1.703 0.651 1.00 0.00 N ATOM 175 CA LEU A 179 -3.334 -0.921 1.585 1.00 0.00 C ATOM 176 C LEU A 179 -2.590 -1.904 2.495 1.00 0.00 C ATOM 177 O LEU A 179 -1.413 -1.729 2.753 1.00 0.00 O ATOM 178 CB LEU A 179 -4.265 -0.007 2.393 1.00 0.00 C ATOM 179 CG LEU A 179 -4.172 1.427 1.862 1.00 0.00 C ATOM 180 CD1 LEU A 179 -5.138 1.607 0.689 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.537 2.417 2.975 1.00 0.00 C ATOM 0 H LEU A 179 -5.204 -1.623 0.831 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.592 -0.320 1.060 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.292 -0.365 2.323 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -3.990 -0.033 3.447 1.00 0.00 H new ATOM 0 HG LEU A 179 -3.152 1.617 1.527 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -5.069 2.628 0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -4.877 0.910 -0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -6.157 1.411 1.023 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -4.469 3.435 2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.555 2.224 3.315 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -3.847 2.296 3.810 1.00 0.00 H new ATOM 193 N ALA A 180 -3.257 -2.941 2.967 1.00 0.00 N ATOM 194 CA ALA A 180 -2.576 -3.945 3.845 1.00 0.00 C ATOM 195 C ALA A 180 -1.439 -4.590 3.043 1.00 0.00 C ATOM 196 O ALA A 180 -0.333 -4.732 3.534 1.00 0.00 O ATOM 197 CB ALA A 180 -3.637 -4.987 4.216 1.00 0.00 C ATOM 0 H ALA A 180 -4.242 -3.130 2.779 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.155 -3.498 4.746 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.192 -5.747 4.859 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.457 -4.500 4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -4.018 -5.457 3.309 1.00 0.00 H new ATOM 203 N LEU A 181 -1.706 -4.963 1.808 1.00 0.00 N ATOM 204 CA LEU A 181 -0.640 -5.581 0.956 1.00 0.00 C ATOM 205 C LEU A 181 0.379 -4.503 0.551 1.00 0.00 C ATOM 206 O LEU A 181 1.560 -4.781 0.445 1.00 0.00 O ATOM 207 CB LEU A 181 -1.356 -6.152 -0.274 1.00 0.00 C ATOM 208 CG LEU A 181 -0.514 -7.268 -0.902 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.641 -8.549 -0.071 1.00 0.00 C ATOM 210 CD2 LEU A 181 -1.014 -7.538 -2.323 1.00 0.00 C ATOM 0 H LEU A 181 -2.616 -4.865 1.357 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.094 -6.365 1.481 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.333 -6.540 0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.528 -5.361 -1.004 1.00 0.00 H new ATOM 0 HG LEU A 181 0.531 -6.958 -0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.040 -9.337 -0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.289 -8.361 0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.685 -8.861 -0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.418 -8.331 -2.774 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -2.059 -7.844 -2.289 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.921 -6.631 -2.920 1.00 0.00 H new ATOM 222 N LEU A 182 -0.067 -3.280 0.332 1.00 0.00 N ATOM 223 CA LEU A 182 0.873 -2.176 -0.059 1.00 0.00 C ATOM 224 C LEU A 182 1.910 -1.948 1.052 1.00 0.00 C ATOM 225 O LEU A 182 3.071 -1.720 0.764 1.00 0.00 O ATOM 226 CB LEU A 182 -0.005 -0.932 -0.258 1.00 0.00 C ATOM 227 CG LEU A 182 0.857 0.297 -0.568 1.00 0.00 C ATOM 228 CD1 LEU A 182 1.576 0.112 -1.909 1.00 0.00 C ATOM 229 CD2 LEU A 182 -0.039 1.536 -0.640 1.00 0.00 C ATOM 0 H LEU A 182 -1.045 -3.002 0.408 1.00 0.00 H new ATOM 0 HA LEU A 182 1.429 -2.413 -0.966 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.708 -1.104 -1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.596 -0.751 0.640 1.00 0.00 H new ATOM 0 HG LEU A 182 1.600 0.421 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 182 2.185 0.991 -2.119 1.00 0.00 H new ATOM 0 HD12 LEU A 182 2.215 -0.770 -1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 182 0.839 -0.017 -2.702 1.00 0.00 H new ATOM 0 HD21 LEU A 182 0.570 2.413 -0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.782 1.403 -1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -0.544 1.676 0.316 1.00 0.00 H new ATOM 241 N SER A 183 1.507 -2.016 2.307 1.00 0.00 N ATOM 242 CA SER A 183 2.475 -1.813 3.440 1.00 0.00 C ATOM 243 C SER A 183 3.615 -2.835 3.336 1.00 0.00 C ATOM 244 O SER A 183 4.766 -2.522 3.585 1.00 0.00 O ATOM 245 CB SER A 183 1.673 -2.025 4.730 1.00 0.00 C ATOM 246 OG SER A 183 2.326 -1.365 5.814 1.00 0.00 O ATOM 0 H SER A 183 0.546 -2.204 2.594 1.00 0.00 H new ATOM 0 HA SER A 183 2.923 -0.820 3.419 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.662 -1.635 4.610 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.581 -3.090 4.942 1.00 0.00 H new ATOM 0 HG SER A 183 1.811 -1.500 6.637 1.00 0.00 H new ATOM 252 N CYS A 184 3.288 -4.045 2.955 1.00 0.00 N ATOM 253 CA CYS A 184 4.323 -5.122 2.805 1.00 0.00 C ATOM 254 C CYS A 184 5.313 -4.770 1.678 1.00 0.00 C ATOM 255 O CYS A 184 6.440 -5.222 1.688 1.00 0.00 O ATOM 256 CB CYS A 184 3.550 -6.399 2.459 1.00 0.00 C ATOM 257 SG CYS A 184 2.588 -6.941 3.894 1.00 0.00 S ATOM 0 H CYS A 184 2.336 -4.339 2.738 1.00 0.00 H new ATOM 0 HA CYS A 184 4.909 -5.242 3.716 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.887 -6.216 1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 184 4.243 -7.184 2.157 1.00 0.00 H new ATOM 0 HG CYS A 184 1.933 -8.023 3.594 1.00 0.00 H new ATOM 263 N ILE A 185 4.900 -3.973 0.716 1.00 0.00 N ATOM 264 CA ILE A 185 5.806 -3.583 -0.413 1.00 0.00 C ATOM 265 C ILE A 185 6.639 -2.355 -0.023 1.00 0.00 C ATOM 266 O ILE A 185 7.812 -2.263 -0.334 1.00 0.00 O ATOM 267 CB ILE A 185 4.883 -3.243 -1.599 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.915 -4.403 -1.893 1.00 0.00 C ATOM 269 CG2 ILE A 185 5.720 -2.955 -2.851 1.00 0.00 C ATOM 270 CD1 ILE A 185 4.683 -5.714 -2.098 1.00 0.00 C ATOM 0 H ILE A 185 3.963 -3.573 0.666 1.00 0.00 H new ATOM 0 HA ILE A 185 6.501 -4.384 -0.663 1.00 0.00 H new ATOM 0 HB ILE A 185 4.303 -2.359 -1.332 1.00 0.00 H new ATOM 0 HG12 ILE A 185 3.211 -4.514 -1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.329 -4.177 -2.784 1.00 0.00 H new ATOM 0 HG21 ILE A 185 5.059 -2.716 -3.684 1.00 0.00 H new ATOM 0 HG22 ILE A 185 6.382 -2.111 -2.660 1.00 0.00 H new ATOM 0 HG23 ILE A 185 6.315 -3.833 -3.101 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.979 -6.520 -2.304 1.00 0.00 H new ATOM 0 HD12 ILE A 185 5.368 -5.607 -2.939 1.00 0.00 H new ATOM 0 HD13 ILE A 185 5.249 -5.949 -1.197 1.00 0.00 H new ATOM 282 N THR A 186 6.026 -1.419 0.650 1.00 0.00 N ATOM 283 CA THR A 186 6.733 -0.169 1.079 1.00 0.00 C ATOM 284 C THR A 186 7.705 -0.429 2.246 1.00 0.00 C ATOM 285 O THR A 186 8.725 0.224 2.330 1.00 0.00 O ATOM 286 CB THR A 186 5.620 0.811 1.482 1.00 0.00 C ATOM 287 OG1 THR A 186 4.714 0.970 0.393 1.00 0.00 O ATOM 288 CG2 THR A 186 6.217 2.173 1.854 1.00 0.00 C ATOM 0 H THR A 186 5.046 -1.466 0.928 1.00 0.00 H new ATOM 0 HA THR A 186 7.352 0.231 0.276 1.00 0.00 H new ATOM 0 HB THR A 186 5.092 0.411 2.347 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.100 0.207 0.364 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.416 2.856 2.137 1.00 0.00 H new ATOM 0 HG22 THR A 186 6.904 2.053 2.691 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.756 2.580 0.998 1.00 0.00 H new ATOM 296 N VAL A 187 7.414 -1.358 3.138 1.00 0.00 N ATOM 297 CA VAL A 187 8.348 -1.631 4.289 1.00 0.00 C ATOM 298 C VAL A 187 9.789 -1.903 3.788 1.00 0.00 C ATOM 299 O VAL A 187 10.703 -1.215 4.212 1.00 0.00 O ATOM 300 CB VAL A 187 7.751 -2.837 5.047 1.00 0.00 C ATOM 301 CG1 VAL A 187 8.822 -3.544 5.888 1.00 0.00 C ATOM 302 CG2 VAL A 187 6.645 -2.343 5.984 1.00 0.00 C ATOM 0 H VAL A 187 6.574 -1.936 3.119 1.00 0.00 H new ATOM 0 HA VAL A 187 8.433 -0.770 4.951 1.00 0.00 H new ATOM 0 HB VAL A 187 7.354 -3.540 4.315 1.00 0.00 H new ATOM 0 HG11 VAL A 187 8.375 -4.389 6.411 1.00 0.00 H new ATOM 0 HG12 VAL A 187 9.619 -3.901 5.236 1.00 0.00 H new ATOM 0 HG13 VAL A 187 9.234 -2.844 6.615 1.00 0.00 H new ATOM 0 HG21 VAL A 187 6.219 -3.190 6.522 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.063 -1.632 6.697 1.00 0.00 H new ATOM 0 HG23 VAL A 187 5.865 -1.855 5.400 1.00 0.00 H new ATOM 312 N PRO A 188 9.961 -2.876 2.908 1.00 0.00 N ATOM 313 CA PRO A 188 11.324 -3.184 2.379 1.00 0.00 C ATOM 314 C PRO A 188 11.855 -2.032 1.512 1.00 0.00 C ATOM 315 O PRO A 188 13.048 -1.792 1.468 1.00 0.00 O ATOM 316 CB PRO A 188 11.122 -4.469 1.574 1.00 0.00 C ATOM 317 CG PRO A 188 9.680 -4.452 1.193 1.00 0.00 C ATOM 318 CD PRO A 188 8.951 -3.773 2.319 1.00 0.00 C ATOM 0 HA PRO A 188 12.069 -3.308 3.165 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.764 -4.490 0.694 1.00 0.00 H new ATOM 0 HB3 PRO A 188 11.365 -5.351 2.167 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.532 -3.916 0.256 1.00 0.00 H new ATOM 0 HG3 PRO A 188 9.306 -5.465 1.043 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.086 -3.217 1.957 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.583 -4.494 3.049 1.00 0.00 H new ATOM 326 N VAL A 189 10.981 -1.323 0.838 1.00 0.00 N ATOM 327 CA VAL A 189 11.425 -0.178 -0.020 1.00 0.00 C ATOM 328 C VAL A 189 11.969 0.939 0.880 1.00 0.00 C ATOM 329 O VAL A 189 13.000 1.520 0.598 1.00 0.00 O ATOM 330 CB VAL A 189 10.190 0.231 -0.859 1.00 0.00 C ATOM 331 CG1 VAL A 189 9.702 1.654 -0.548 1.00 0.00 C ATOM 332 CG2 VAL A 189 10.548 0.150 -2.347 1.00 0.00 C ATOM 0 H VAL A 189 9.975 -1.489 0.845 1.00 0.00 H new ATOM 0 HA VAL A 189 12.239 -0.429 -0.700 1.00 0.00 H new ATOM 0 HB VAL A 189 9.384 -0.457 -0.603 1.00 0.00 H new ATOM 0 HG11 VAL A 189 8.834 1.884 -1.166 1.00 0.00 H new ATOM 0 HG12 VAL A 189 9.426 1.722 0.504 1.00 0.00 H new ATOM 0 HG13 VAL A 189 10.499 2.367 -0.761 1.00 0.00 H new ATOM 0 HG21 VAL A 189 9.683 0.437 -2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 189 11.376 0.826 -2.559 1.00 0.00 H new ATOM 0 HG23 VAL A 189 10.839 -0.870 -2.596 1.00 0.00 H new ATOM 342 N SER A 190 11.285 1.220 1.961 1.00 0.00 N ATOM 343 CA SER A 190 11.746 2.287 2.909 1.00 0.00 C ATOM 344 C SER A 190 13.122 1.921 3.475 1.00 0.00 C ATOM 345 O SER A 190 13.985 2.768 3.602 1.00 0.00 O ATOM 346 CB SER A 190 10.697 2.347 4.022 1.00 0.00 C ATOM 347 OG SER A 190 9.623 3.180 3.605 1.00 0.00 O ATOM 0 H SER A 190 10.419 0.753 2.232 1.00 0.00 H new ATOM 0 HA SER A 190 11.846 3.254 2.416 1.00 0.00 H new ATOM 0 HB2 SER A 190 10.330 1.346 4.247 1.00 0.00 H new ATOM 0 HB3 SER A 190 11.142 2.737 4.937 1.00 0.00 H new ATOM 0 HG SER A 190 8.947 3.221 4.313 1.00 0.00 H new ATOM 353 N ALA A 191 13.324 0.665 3.796 1.00 0.00 N ATOM 354 CA ALA A 191 14.643 0.206 4.346 1.00 0.00 C ATOM 355 C ALA A 191 15.745 0.378 3.293 1.00 0.00 C ATOM 356 O ALA A 191 16.883 0.649 3.623 1.00 0.00 O ATOM 357 CB ALA A 191 14.459 -1.271 4.704 1.00 0.00 C ATOM 0 H ALA A 191 12.624 -0.071 3.700 1.00 0.00 H new ATOM 0 HA ALA A 191 14.942 0.788 5.218 1.00 0.00 H new ATOM 0 HB1 ALA A 191 15.390 -1.665 5.112 1.00 0.00 H new ATOM 0 HB2 ALA A 191 13.667 -1.370 5.446 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.189 -1.831 3.809 1.00 0.00 H new ATOM 363 N ALA A 192 15.406 0.232 2.038 1.00 0.00 N ATOM 364 CA ALA A 192 16.416 0.396 0.946 1.00 0.00 C ATOM 365 C ALA A 192 16.769 1.885 0.798 1.00 0.00 C ATOM 366 O ALA A 192 17.902 2.234 0.525 1.00 0.00 O ATOM 367 CB ALA A 192 15.744 -0.134 -0.326 1.00 0.00 C ATOM 0 H ALA A 192 14.464 0.004 1.719 1.00 0.00 H new ATOM 0 HA ALA A 192 17.342 -0.142 1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 192 16.432 -0.042 -1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 192 15.478 -1.182 -0.187 1.00 0.00 H new ATOM 0 HB3 ALA A 192 14.843 0.445 -0.530 1.00 0.00 H new ATOM 373 N GLN A 193 15.799 2.754 0.984 1.00 0.00 N ATOM 374 CA GLN A 193 16.043 4.228 0.869 1.00 0.00 C ATOM 375 C GLN A 193 16.830 4.746 2.088 1.00 0.00 C ATOM 376 O GLN A 193 17.665 5.622 1.953 1.00 0.00 O ATOM 377 CB GLN A 193 14.648 4.868 0.790 1.00 0.00 C ATOM 378 CG GLN A 193 14.277 5.128 -0.677 1.00 0.00 C ATOM 379 CD GLN A 193 13.023 4.330 -1.059 1.00 0.00 C ATOM 380 OE1 GLN A 193 11.915 4.788 -0.857 1.00 0.00 O ATOM 381 NE2 GLN A 193 13.148 3.151 -1.612 1.00 0.00 N ATOM 0 H GLN A 193 14.838 2.499 1.213 1.00 0.00 H new ATOM 0 HA GLN A 193 16.643 4.476 -0.007 1.00 0.00 H new ATOM 0 HB2 GLN A 193 13.910 4.211 1.250 1.00 0.00 H new ATOM 0 HB3 GLN A 193 14.635 5.804 1.349 1.00 0.00 H new ATOM 0 HG2 GLN A 193 14.100 6.192 -0.831 1.00 0.00 H new ATOM 0 HG3 GLN A 193 15.107 4.846 -1.325 1.00 0.00 H new ATOM 0 HE21 GLN A 193 14.076 2.764 -1.783 1.00 0.00 H new ATOM 0 HE22 GLN A 193 12.317 2.619 -1.872 1.00 0.00 H new ATOM 390 N VAL A 194 16.581 4.217 3.270 1.00 0.00 N ATOM 391 CA VAL A 194 17.332 4.691 4.487 1.00 0.00 C ATOM 392 C VAL A 194 18.766 4.125 4.530 1.00 0.00 C ATOM 393 O VAL A 194 19.571 4.553 5.338 1.00 0.00 O ATOM 394 CB VAL A 194 16.528 4.255 5.728 1.00 0.00 C ATOM 395 CG1 VAL A 194 15.157 4.936 5.738 1.00 0.00 C ATOM 396 CG2 VAL A 194 16.338 2.734 5.760 1.00 0.00 C ATOM 0 H VAL A 194 15.895 3.482 3.444 1.00 0.00 H new ATOM 0 HA VAL A 194 17.433 5.776 4.459 1.00 0.00 H new ATOM 0 HB VAL A 194 17.093 4.555 6.610 1.00 0.00 H new ATOM 0 HG11 VAL A 194 14.600 4.619 6.620 1.00 0.00 H new ATOM 0 HG12 VAL A 194 15.288 6.018 5.761 1.00 0.00 H new ATOM 0 HG13 VAL A 194 14.605 4.657 4.840 1.00 0.00 H new ATOM 0 HG21 VAL A 194 15.768 2.457 6.647 1.00 0.00 H new ATOM 0 HG22 VAL A 194 15.799 2.416 4.868 1.00 0.00 H new ATOM 0 HG23 VAL A 194 17.312 2.246 5.789 1.00 0.00 H new ATOM 406 N LYS A 195 19.088 3.181 3.675 1.00 0.00 N ATOM 407 CA LYS A 195 20.463 2.590 3.660 1.00 0.00 C ATOM 408 C LYS A 195 21.312 3.266 2.570 1.00 0.00 C ATOM 409 O LYS A 195 20.846 3.364 1.444 1.00 0.00 O ATOM 410 CB LYS A 195 20.254 1.099 3.358 1.00 0.00 C ATOM 411 CG LYS A 195 21.602 0.363 3.355 1.00 0.00 C ATOM 412 CD LYS A 195 21.852 -0.260 1.975 1.00 0.00 C ATOM 413 CE LYS A 195 22.839 0.604 1.176 1.00 0.00 C ATOM 414 NZ LYS A 195 22.046 1.224 0.073 1.00 0.00 N ATOM 415 OXT LYS A 195 22.420 3.669 2.879 1.00 0.00 O ATOM 0 H LYS A 195 18.449 2.792 2.981 1.00 0.00 H new ATOM 0 HA LYS A 195 20.992 2.734 4.602 1.00 0.00 H new ATOM 0 HB2 LYS A 195 19.593 0.659 4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 195 19.765 0.982 2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 195 22.406 1.057 3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 195 21.604 -0.413 4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 195 22.250 -1.268 2.089 1.00 0.00 H new ATOM 0 HD3 LYS A 195 20.911 -0.348 1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 195 23.290 1.368 1.809 1.00 0.00 H new ATOM 0 HE3 LYS A 195 23.654 -0.001 0.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 22.692 1.596 -0.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 21.424 0.508 -0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 21.469 2.001 0.454 1.00 0.00 H new TER 429 LYS A 195