USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 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+ 128:sc= 0.0156 (180deg=-0.514) 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 160:sc= -0.674 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 82:sc= 0.00355 USER MOD Single : A 186 THR OG1 : rot 180:sc= 0.0415 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 195 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.0682) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.166 -2.115 8.874 1.00 0.00 N ATOM 2 CA LYS A 1 -21.033 -2.799 7.548 1.00 0.00 C ATOM 3 C LYS A 1 -19.737 -2.363 6.845 1.00 0.00 C ATOM 4 O LYS A 1 -19.208 -1.295 7.105 1.00 0.00 O ATOM 5 CB LYS A 1 -22.277 -2.410 6.726 1.00 0.00 C ATOM 6 CG LYS A 1 -22.299 -0.905 6.408 1.00 0.00 C ATOM 7 CD LYS A 1 -23.670 -0.315 6.758 1.00 0.00 C ATOM 8 CE LYS A 1 -24.215 0.493 5.570 1.00 0.00 C ATOM 9 NZ LYS A 1 -25.132 -0.428 4.834 1.00 0.00 N ATOM 0 H1 LYS A 1 -22.099 -1.660 8.938 1.00 0.00 H new ATOM 0 H2 LYS A 1 -21.069 -2.815 9.637 1.00 0.00 H new ATOM 0 H3 LYS A 1 -20.422 -1.394 8.969 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.975 -3.881 7.663 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -22.292 -2.979 5.796 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -23.177 -2.679 7.279 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -21.519 -0.394 6.973 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -22.084 -0.745 5.351 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -24.365 -1.115 7.013 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -23.586 0.326 7.636 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.746 1.381 5.913 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -23.405 0.835 4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -25.535 0.067 4.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -24.601 -1.261 4.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -25.900 -0.732 5.466 1.00 0.00 H new ATOM 22 N LYS A 2 -19.219 -3.183 5.958 1.00 0.00 N ATOM 23 CA LYS A 2 -17.954 -2.827 5.236 1.00 0.00 C ATOM 24 C LYS A 2 -18.272 -2.107 3.916 1.00 0.00 C ATOM 25 O LYS A 2 -18.976 -2.633 3.073 1.00 0.00 O ATOM 26 CB LYS A 2 -17.239 -4.160 4.974 1.00 0.00 C ATOM 27 CG LYS A 2 -15.730 -3.993 5.179 1.00 0.00 C ATOM 28 CD LYS A 2 -15.393 -4.095 6.671 1.00 0.00 C ATOM 29 CE LYS A 2 -14.475 -2.936 7.077 1.00 0.00 C ATOM 30 NZ LYS A 2 -14.453 -2.941 8.570 1.00 0.00 N ATOM 0 H LYS A 2 -19.620 -4.086 5.703 1.00 0.00 H new ATOM 0 HA LYS A 2 -17.331 -2.149 5.819 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.623 -4.927 5.647 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.441 -4.497 3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.191 -4.760 4.622 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -15.405 -3.028 4.789 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.308 -4.070 7.262 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.905 -5.047 6.879 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.473 -3.070 6.670 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.850 -1.987 6.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.842 -2.171 8.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.418 -2.803 8.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.083 -3.852 8.909 1.00 0.00 H new ATOM 44 N GLY A 171 -17.754 -0.912 3.737 1.00 0.00 N ATOM 45 CA GLY A 171 -18.008 -0.137 2.481 1.00 0.00 C ATOM 46 C GLY A 171 -16.966 -0.512 1.424 1.00 0.00 C ATOM 47 O GLY A 171 -17.308 -0.980 0.352 1.00 0.00 O ATOM 0 H GLY A 171 -17.160 -0.437 4.417 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -19.010 -0.348 2.108 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -17.963 0.932 2.687 1.00 0.00 H new ATOM 51 N PHE A 172 -15.702 -0.313 1.717 1.00 0.00 N ATOM 52 CA PHE A 172 -14.629 -0.661 0.735 1.00 0.00 C ATOM 53 C PHE A 172 -13.689 -1.707 1.356 1.00 0.00 C ATOM 54 O PHE A 172 -12.658 -1.361 1.900 1.00 0.00 O ATOM 55 CB PHE A 172 -13.895 0.657 0.442 1.00 0.00 C ATOM 56 CG PHE A 172 -14.807 1.610 -0.301 1.00 0.00 C ATOM 57 CD1 PHE A 172 -15.113 1.386 -1.650 1.00 0.00 C ATOM 58 CD2 PHE A 172 -15.348 2.718 0.363 1.00 0.00 C ATOM 59 CE1 PHE A 172 -15.959 2.269 -2.333 1.00 0.00 C ATOM 60 CE2 PHE A 172 -16.193 3.600 -0.320 1.00 0.00 C ATOM 61 CZ PHE A 172 -16.498 3.376 -1.667 1.00 0.00 C ATOM 0 H PHE A 172 -15.368 0.077 2.598 1.00 0.00 H new ATOM 0 HA PHE A 172 -15.022 -1.094 -0.185 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -13.564 1.112 1.375 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -13.002 0.460 -0.151 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -14.696 0.532 -2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -15.113 2.892 1.403 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -16.195 2.096 -3.373 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -16.610 4.454 0.193 1.00 0.00 H new ATOM 0 HZ PHE A 172 -17.150 4.058 -2.193 1.00 0.00 H new ATOM 71 N PRO A 173 -14.079 -2.963 1.261 1.00 0.00 N ATOM 72 CA PRO A 173 -13.252 -4.069 1.828 1.00 0.00 C ATOM 73 C PRO A 173 -12.027 -4.379 0.949 1.00 0.00 C ATOM 74 O PRO A 173 -10.991 -4.784 1.446 1.00 0.00 O ATOM 75 CB PRO A 173 -14.217 -5.251 1.874 1.00 0.00 C ATOM 76 CG PRO A 173 -15.244 -4.968 0.826 1.00 0.00 C ATOM 77 CD PRO A 173 -15.307 -3.476 0.632 1.00 0.00 C ATOM 0 HA PRO A 173 -12.838 -3.820 2.805 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -13.699 -6.189 1.673 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -14.676 -5.345 2.858 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.982 -5.464 -0.109 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -16.217 -5.355 1.130 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.348 -3.216 -0.426 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.197 -3.054 1.099 1.00 0.00 H new ATOM 85 N PHE A 174 -12.144 -4.191 -0.342 1.00 0.00 N ATOM 86 CA PHE A 174 -11.001 -4.469 -1.275 1.00 0.00 C ATOM 87 C PHE A 174 -9.838 -3.502 -1.029 1.00 0.00 C ATOM 88 O PHE A 174 -8.689 -3.901 -1.025 1.00 0.00 O ATOM 89 CB PHE A 174 -11.570 -4.291 -2.688 1.00 0.00 C ATOM 90 CG PHE A 174 -10.722 -5.049 -3.684 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.949 -6.414 -3.902 1.00 0.00 C ATOM 92 CD2 PHE A 174 -9.709 -4.388 -4.389 1.00 0.00 C ATOM 93 CE1 PHE A 174 -10.164 -7.117 -4.825 1.00 0.00 C ATOM 94 CE2 PHE A 174 -8.925 -5.090 -5.311 1.00 0.00 C ATOM 95 CZ PHE A 174 -9.152 -6.454 -5.530 1.00 0.00 C ATOM 0 H PHE A 174 -12.992 -3.853 -0.797 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.600 -5.471 -1.125 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.598 -4.652 -2.724 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -11.594 -3.233 -2.949 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.730 -6.925 -3.358 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -9.533 -3.336 -4.221 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -10.339 -8.169 -4.993 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -8.144 -4.579 -5.854 1.00 0.00 H new ATOM 0 HZ PHE A 174 -8.547 -6.995 -6.243 1.00 0.00 H new ATOM 105 N SER A 175 -10.137 -2.243 -0.822 1.00 0.00 N ATOM 106 CA SER A 175 -9.062 -1.227 -0.570 1.00 0.00 C ATOM 107 C SER A 175 -8.285 -1.543 0.715 1.00 0.00 C ATOM 108 O SER A 175 -7.123 -1.201 0.830 1.00 0.00 O ATOM 109 CB SER A 175 -9.759 0.135 -0.476 1.00 0.00 C ATOM 110 OG SER A 175 -10.819 0.072 0.471 1.00 0.00 O ATOM 0 H SER A 175 -11.087 -1.871 -0.816 1.00 0.00 H new ATOM 0 HA SER A 175 -8.329 -1.233 -1.376 1.00 0.00 H new ATOM 0 HB2 SER A 175 -9.042 0.901 -0.181 1.00 0.00 H new ATOM 0 HB3 SER A 175 -10.149 0.422 -1.453 1.00 0.00 H new ATOM 0 HG SER A 175 -11.048 0.978 0.767 1.00 0.00 H new ATOM 116 N ILE A 176 -8.912 -2.197 1.665 1.00 0.00 N ATOM 117 CA ILE A 176 -8.209 -2.551 2.943 1.00 0.00 C ATOM 118 C ILE A 176 -7.070 -3.527 2.620 1.00 0.00 C ATOM 119 O ILE A 176 -5.971 -3.381 3.118 1.00 0.00 O ATOM 120 CB ILE A 176 -9.260 -3.203 3.865 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.420 -2.230 4.143 1.00 0.00 C ATOM 122 CG2 ILE A 176 -8.622 -3.603 5.203 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.896 -0.838 4.524 1.00 0.00 C ATOM 0 H ILE A 176 -9.884 -2.502 1.611 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.777 -1.679 3.435 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.643 -4.089 3.358 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -11.054 -2.154 3.260 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -11.041 -2.621 4.949 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -9.376 -4.062 5.843 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -7.816 -4.315 5.024 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.220 -2.717 5.694 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -10.738 -0.172 4.715 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -9.282 -0.913 5.422 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.296 -0.439 3.707 1.00 0.00 H new ATOM 135 N PHE A 177 -7.327 -4.503 1.776 1.00 0.00 N ATOM 136 CA PHE A 177 -6.265 -5.485 1.394 1.00 0.00 C ATOM 137 C PHE A 177 -5.227 -4.796 0.498 1.00 0.00 C ATOM 138 O PHE A 177 -4.067 -5.145 0.525 1.00 0.00 O ATOM 139 CB PHE A 177 -6.974 -6.614 0.634 1.00 0.00 C ATOM 140 CG PHE A 177 -6.921 -7.886 1.449 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.705 -8.563 1.613 1.00 0.00 C ATOM 142 CD2 PHE A 177 -8.085 -8.387 2.042 1.00 0.00 C ATOM 143 CE1 PHE A 177 -5.656 -9.740 2.367 1.00 0.00 C ATOM 144 CE2 PHE A 177 -8.036 -9.565 2.797 1.00 0.00 C ATOM 145 CZ PHE A 177 -6.821 -10.241 2.959 1.00 0.00 C ATOM 0 H PHE A 177 -8.233 -4.659 1.335 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.741 -5.876 2.266 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.010 -6.339 0.438 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.497 -6.770 -0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -4.806 -8.176 1.157 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -9.022 -7.865 1.917 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -4.719 -10.262 2.492 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -8.935 -9.952 3.254 1.00 0.00 H new ATOM 0 HZ PHE A 177 -6.783 -11.150 3.541 1.00 0.00 H new ATOM 155 N LEU A 178 -5.635 -3.817 -0.282 1.00 0.00 N ATOM 156 CA LEU A 178 -4.678 -3.089 -1.174 1.00 0.00 C ATOM 157 C LEU A 178 -3.704 -2.291 -0.305 1.00 0.00 C ATOM 158 O LEU A 178 -2.507 -2.319 -0.517 1.00 0.00 O ATOM 159 CB LEU A 178 -5.535 -2.160 -2.049 1.00 0.00 C ATOM 160 CG LEU A 178 -5.785 -2.778 -3.433 1.00 0.00 C ATOM 161 CD1 LEU A 178 -4.470 -2.881 -4.207 1.00 0.00 C ATOM 162 CD2 LEU A 178 -6.398 -4.177 -3.292 1.00 0.00 C ATOM 0 H LEU A 178 -6.600 -3.491 -0.337 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.090 -3.761 -1.799 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.488 -1.968 -1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -5.035 -1.198 -2.162 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.479 -2.135 -3.975 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -4.658 -3.320 -5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -4.042 -1.886 -4.331 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -3.771 -3.510 -3.655 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -6.569 -4.601 -4.282 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -5.715 -4.819 -2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -7.346 -4.107 -2.759 1.00 0.00 H new ATOM 174 N LEU A 179 -4.228 -1.600 0.678 1.00 0.00 N ATOM 175 CA LEU A 179 -3.363 -0.798 1.599 1.00 0.00 C ATOM 176 C LEU A 179 -2.564 -1.767 2.478 1.00 0.00 C ATOM 177 O LEU A 179 -1.376 -1.585 2.671 1.00 0.00 O ATOM 178 CB LEU A 179 -4.315 0.069 2.439 1.00 0.00 C ATOM 179 CG LEU A 179 -3.808 1.516 2.480 1.00 0.00 C ATOM 180 CD1 LEU A 179 -4.856 2.448 1.868 1.00 0.00 C ATOM 181 CD2 LEU A 179 -3.551 1.931 3.933 1.00 0.00 C ATOM 0 H LEU A 179 -5.226 -1.557 0.883 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.653 -0.163 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.318 0.038 2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.385 -0.329 3.451 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.881 1.586 1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -4.492 3.475 1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -5.040 2.159 0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -5.784 2.375 2.435 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.191 2.959 3.959 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -4.478 1.856 4.502 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -2.801 1.273 4.372 1.00 0.00 H new ATOM 193 N ALA A 180 -3.204 -2.800 2.993 1.00 0.00 N ATOM 194 CA ALA A 180 -2.479 -3.797 3.844 1.00 0.00 C ATOM 195 C ALA A 180 -1.367 -4.436 3.002 1.00 0.00 C ATOM 196 O ALA A 180 -0.249 -4.585 3.461 1.00 0.00 O ATOM 197 CB ALA A 180 -3.521 -4.844 4.256 1.00 0.00 C ATOM 0 H ALA A 180 -4.197 -2.991 2.858 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.023 -3.346 4.726 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.048 -5.601 4.881 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.322 -4.360 4.815 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.935 -5.316 3.365 1.00 0.00 H new ATOM 203 N LEU A 181 -1.672 -4.796 1.768 1.00 0.00 N ATOM 204 CA LEU A 181 -0.638 -5.409 0.876 1.00 0.00 C ATOM 205 C LEU A 181 0.421 -4.354 0.528 1.00 0.00 C ATOM 206 O LEU A 181 1.596 -4.661 0.508 1.00 0.00 O ATOM 207 CB LEU A 181 -1.374 -5.881 -0.387 1.00 0.00 C ATOM 208 CG LEU A 181 -0.406 -6.627 -1.317 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.983 -7.999 -1.675 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.201 -5.817 -2.601 1.00 0.00 C ATOM 0 H LEU A 181 -2.595 -4.689 1.346 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.130 -6.245 1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.202 -6.535 -0.112 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.803 -5.025 -0.908 1.00 0.00 H new ATOM 0 HG LEU A 181 0.549 -6.756 -0.807 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.292 -8.523 -2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -1.128 -8.581 -0.765 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.940 -7.871 -2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.486 -6.348 -3.260 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.158 -5.686 -3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 181 0.215 -4.841 -2.353 1.00 0.00 H new ATOM 222 N LEU A 182 0.017 -3.124 0.265 1.00 0.00 N ATOM 223 CA LEU A 182 1.010 -2.047 -0.074 1.00 0.00 C ATOM 224 C LEU A 182 2.044 -1.905 1.056 1.00 0.00 C ATOM 225 O LEU A 182 3.219 -1.737 0.791 1.00 0.00 O ATOM 226 CB LEU A 182 0.196 -0.757 -0.244 1.00 0.00 C ATOM 227 CG LEU A 182 1.038 0.312 -0.952 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.219 0.961 -2.073 1.00 0.00 C ATOM 229 CD2 LEU A 182 1.452 1.388 0.056 1.00 0.00 C ATOM 0 H LEU A 182 -0.957 -2.823 0.271 1.00 0.00 H new ATOM 0 HA LEU A 182 1.565 -2.279 -0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.706 -0.961 -0.821 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.126 -0.390 0.731 1.00 0.00 H new ATOM 0 HG LEU A 182 1.926 -0.157 -1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 182 0.822 1.719 -2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 182 -0.077 0.200 -2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.672 1.426 -1.650 1.00 0.00 H new ATOM 0 HD21 LEU A 182 2.050 2.147 -0.448 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.561 1.851 0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 182 2.040 0.933 0.853 1.00 0.00 H new ATOM 241 N SER A 183 1.618 -1.988 2.301 1.00 0.00 N ATOM 242 CA SER A 183 2.580 -1.876 3.449 1.00 0.00 C ATOM 243 C SER A 183 3.587 -3.033 3.379 1.00 0.00 C ATOM 244 O SER A 183 4.758 -2.870 3.669 1.00 0.00 O ATOM 245 CB SER A 183 1.738 -1.962 4.725 1.00 0.00 C ATOM 246 OG SER A 183 2.456 -1.370 5.802 1.00 0.00 O ATOM 0 H SER A 183 0.644 -2.129 2.569 1.00 0.00 H new ATOM 0 HA SER A 183 3.144 -0.943 3.424 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.786 -1.450 4.582 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.509 -3.003 4.954 1.00 0.00 H new ATOM 0 HG SER A 183 1.919 -1.422 6.620 1.00 0.00 H new ATOM 252 N CYS A 184 3.121 -4.193 2.980 1.00 0.00 N ATOM 253 CA CYS A 184 4.016 -5.387 2.859 1.00 0.00 C ATOM 254 C CYS A 184 5.000 -5.178 1.697 1.00 0.00 C ATOM 255 O CYS A 184 6.131 -5.612 1.770 1.00 0.00 O ATOM 256 CB CYS A 184 3.098 -6.583 2.582 1.00 0.00 C ATOM 257 SG CYS A 184 2.230 -7.047 4.102 1.00 0.00 S ATOM 0 H CYS A 184 2.147 -4.364 2.730 1.00 0.00 H new ATOM 0 HA CYS A 184 4.604 -5.549 3.763 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.379 -6.330 1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.683 -7.426 2.213 1.00 0.00 H new ATOM 0 HG CYS A 184 1.195 -6.277 4.263 1.00 0.00 H new ATOM 263 N ILE A 185 4.582 -4.510 0.639 1.00 0.00 N ATOM 264 CA ILE A 185 5.499 -4.260 -0.525 1.00 0.00 C ATOM 265 C ILE A 185 6.625 -3.307 -0.097 1.00 0.00 C ATOM 266 O ILE A 185 7.744 -3.411 -0.563 1.00 0.00 O ATOM 267 CB ILE A 185 4.645 -3.625 -1.644 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.458 -4.528 -2.028 1.00 0.00 C ATOM 269 CG2 ILE A 185 5.503 -3.396 -2.893 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.896 -5.993 -2.142 1.00 0.00 C ATOM 0 H ILE A 185 3.642 -4.127 0.534 1.00 0.00 H new ATOM 0 HA ILE A 185 5.958 -5.184 -0.876 1.00 0.00 H new ATOM 0 HB ILE A 185 4.263 -2.677 -1.264 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.671 -4.437 -1.280 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.036 -4.196 -2.977 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.892 -2.948 -3.677 1.00 0.00 H new ATOM 0 HG22 ILE A 185 6.329 -2.727 -2.650 1.00 0.00 H new ATOM 0 HG23 ILE A 185 5.899 -4.350 -3.242 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.039 -6.609 -2.414 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.666 -6.084 -2.908 1.00 0.00 H new ATOM 0 HD13 ILE A 185 4.295 -6.329 -1.185 1.00 0.00 H new ATOM 282 N THR A 186 6.326 -2.390 0.788 1.00 0.00 N ATOM 283 CA THR A 186 7.360 -1.417 1.274 1.00 0.00 C ATOM 284 C THR A 186 8.441 -2.135 2.106 1.00 0.00 C ATOM 285 O THR A 186 9.572 -1.691 2.141 1.00 0.00 O ATOM 286 CB THR A 186 6.631 -0.383 2.152 1.00 0.00 C ATOM 287 OG1 THR A 186 5.316 -0.124 1.662 1.00 0.00 O ATOM 288 CG2 THR A 186 7.429 0.923 2.177 1.00 0.00 C ATOM 0 H THR A 186 5.401 -2.270 1.201 1.00 0.00 H new ATOM 0 HA THR A 186 7.856 -0.941 0.428 1.00 0.00 H new ATOM 0 HB THR A 186 6.549 -0.791 3.159 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.876 0.534 2.239 1.00 0.00 H new ATOM 0 HG21 THR A 186 6.912 1.654 2.799 1.00 0.00 H new ATOM 0 HG22 THR A 186 8.421 0.735 2.587 1.00 0.00 H new ATOM 0 HG23 THR A 186 7.523 1.311 1.163 1.00 0.00 H new ATOM 296 N VAL A 187 8.105 -3.223 2.773 1.00 0.00 N ATOM 297 CA VAL A 187 9.115 -3.965 3.608 1.00 0.00 C ATOM 298 C VAL A 187 10.365 -4.351 2.783 1.00 0.00 C ATOM 299 O VAL A 187 11.454 -3.937 3.141 1.00 0.00 O ATOM 300 CB VAL A 187 8.381 -5.200 4.169 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.370 -6.146 4.860 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.332 -4.752 5.194 1.00 0.00 C ATOM 0 H VAL A 187 7.170 -3.630 2.774 1.00 0.00 H new ATOM 0 HA VAL A 187 9.493 -3.341 4.418 1.00 0.00 H new ATOM 0 HB VAL A 187 7.902 -5.722 3.341 1.00 0.00 H new ATOM 0 HG11 VAL A 187 8.834 -7.011 5.250 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.120 -6.477 4.141 1.00 0.00 H new ATOM 0 HG13 VAL A 187 9.860 -5.623 5.681 1.00 0.00 H new ATOM 0 HG21 VAL A 187 6.814 -5.625 5.590 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.823 -4.221 6.009 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.612 -4.090 4.712 1.00 0.00 H new ATOM 312 N PRO A 188 10.200 -5.117 1.715 1.00 0.00 N ATOM 313 CA PRO A 188 11.371 -5.518 0.877 1.00 0.00 C ATOM 314 C PRO A 188 11.972 -4.309 0.143 1.00 0.00 C ATOM 315 O PRO A 188 13.168 -4.251 -0.075 1.00 0.00 O ATOM 316 CB PRO A 188 10.792 -6.545 -0.096 1.00 0.00 C ATOM 317 CG PRO A 188 9.341 -6.212 -0.176 1.00 0.00 C ATOM 318 CD PRO A 188 8.953 -5.681 1.175 1.00 0.00 C ATOM 0 HA PRO A 188 12.192 -5.926 1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.269 -6.477 -1.074 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.946 -7.562 0.264 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.155 -5.470 -0.953 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.753 -7.094 -0.430 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.175 -4.922 1.096 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.563 -6.472 1.816 1.00 0.00 H new ATOM 326 N VAL A 189 11.153 -3.351 -0.224 1.00 0.00 N ATOM 327 CA VAL A 189 11.662 -2.132 -0.938 1.00 0.00 C ATOM 328 C VAL A 189 12.609 -1.365 -0.004 1.00 0.00 C ATOM 329 O VAL A 189 13.671 -0.927 -0.410 1.00 0.00 O ATOM 330 CB VAL A 189 10.413 -1.311 -1.309 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.802 0.107 -1.745 1.00 0.00 C ATOM 332 CG2 VAL A 189 9.685 -1.999 -2.470 1.00 0.00 C ATOM 0 H VAL A 189 10.146 -3.360 -0.059 1.00 0.00 H new ATOM 0 HA VAL A 189 12.231 -2.368 -1.837 1.00 0.00 H new ATOM 0 HB VAL A 189 9.767 -1.248 -0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.903 0.668 -2.002 1.00 0.00 H new ATOM 0 HG12 VAL A 189 11.322 0.609 -0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.457 0.053 -2.614 1.00 0.00 H new ATOM 0 HG21 VAL A 189 8.800 -1.422 -2.737 1.00 0.00 H new ATOM 0 HG22 VAL A 189 10.351 -2.062 -3.331 1.00 0.00 H new ATOM 0 HG23 VAL A 189 9.387 -3.003 -2.168 1.00 0.00 H new ATOM 342 N SER A 190 12.227 -1.221 1.239 1.00 0.00 N ATOM 343 CA SER A 190 13.090 -0.500 2.231 1.00 0.00 C ATOM 344 C SER A 190 14.345 -1.327 2.545 1.00 0.00 C ATOM 345 O SER A 190 15.394 -0.777 2.816 1.00 0.00 O ATOM 346 CB SER A 190 12.232 -0.301 3.480 1.00 0.00 C ATOM 347 OG SER A 190 11.434 0.864 3.307 1.00 0.00 O ATOM 0 H SER A 190 11.347 -1.574 1.615 1.00 0.00 H new ATOM 0 HA SER A 190 13.434 0.458 1.843 1.00 0.00 H new ATOM 0 HB2 SER A 190 11.598 -1.172 3.645 1.00 0.00 H new ATOM 0 HB3 SER A 190 12.866 -0.197 4.361 1.00 0.00 H new ATOM 0 HG SER A 190 10.878 1.001 4.102 1.00 0.00 H new ATOM 353 N ALA A 191 14.243 -2.635 2.496 1.00 0.00 N ATOM 354 CA ALA A 191 15.428 -3.512 2.776 1.00 0.00 C ATOM 355 C ALA A 191 16.489 -3.338 1.677 1.00 0.00 C ATOM 356 O ALA A 191 17.672 -3.509 1.915 1.00 0.00 O ATOM 357 CB ALA A 191 14.895 -4.948 2.795 1.00 0.00 C ATOM 0 H ALA A 191 13.384 -3.137 2.272 1.00 0.00 H new ATOM 0 HA ALA A 191 15.904 -3.257 3.723 1.00 0.00 H new ATOM 0 HB1 ALA A 191 15.715 -5.638 2.995 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.140 -5.046 3.575 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.450 -5.184 1.828 1.00 0.00 H new ATOM 363 N ALA A 192 16.066 -2.993 0.485 1.00 0.00 N ATOM 364 CA ALA A 192 17.021 -2.790 -0.648 1.00 0.00 C ATOM 365 C ALA A 192 17.536 -1.341 -0.647 1.00 0.00 C ATOM 366 O ALA A 192 18.687 -1.098 -0.945 1.00 0.00 O ATOM 367 CB ALA A 192 16.216 -3.082 -1.919 1.00 0.00 C ATOM 0 H ALA A 192 15.086 -2.842 0.247 1.00 0.00 H new ATOM 0 HA ALA A 192 17.894 -3.439 -0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 192 16.855 -2.952 -2.792 1.00 0.00 H new ATOM 0 HB2 ALA A 192 15.847 -4.107 -1.888 1.00 0.00 H new ATOM 0 HB3 ALA A 192 15.373 -2.394 -1.981 1.00 0.00 H new ATOM 373 N GLN A 193 16.692 -0.385 -0.310 1.00 0.00 N ATOM 374 CA GLN A 193 17.130 1.052 -0.283 1.00 0.00 C ATOM 375 C GLN A 193 18.239 1.251 0.763 1.00 0.00 C ATOM 376 O GLN A 193 19.197 1.960 0.520 1.00 0.00 O ATOM 377 CB GLN A 193 15.884 1.871 0.080 1.00 0.00 C ATOM 378 CG GLN A 193 16.001 3.279 -0.520 1.00 0.00 C ATOM 379 CD GLN A 193 14.622 3.774 -0.967 1.00 0.00 C ATOM 380 OE1 GLN A 193 14.001 4.569 -0.290 1.00 0.00 O ATOM 381 NE2 GLN A 193 14.109 3.339 -2.086 1.00 0.00 N ATOM 0 H GLN A 193 15.717 -0.541 -0.052 1.00 0.00 H new ATOM 0 HA GLN A 193 17.538 1.365 -1.244 1.00 0.00 H new ATOM 0 HB2 GLN A 193 14.989 1.377 -0.298 1.00 0.00 H new ATOM 0 HB3 GLN A 193 15.780 1.934 1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 193 16.421 3.964 0.217 1.00 0.00 H new ATOM 0 HG3 GLN A 193 16.685 3.266 -1.369 1.00 0.00 H new ATOM 0 HE21 GLN A 193 14.626 2.672 -2.658 1.00 0.00 H new ATOM 0 HE22 GLN A 193 13.191 3.667 -2.388 1.00 0.00 H new ATOM 390 N VAL A 194 18.116 0.625 1.913 1.00 0.00 N ATOM 391 CA VAL A 194 19.167 0.767 2.977 1.00 0.00 C ATOM 392 C VAL A 194 20.480 0.095 2.531 1.00 0.00 C ATOM 393 O VAL A 194 21.560 0.559 2.852 1.00 0.00 O ATOM 394 CB VAL A 194 18.585 0.110 4.246 1.00 0.00 C ATOM 395 CG1 VAL A 194 18.330 -1.388 4.040 1.00 0.00 C ATOM 396 CG2 VAL A 194 19.567 0.288 5.403 1.00 0.00 C ATOM 0 H VAL A 194 17.332 0.021 2.161 1.00 0.00 H new ATOM 0 HA VAL A 194 19.412 1.812 3.168 1.00 0.00 H new ATOM 0 HB VAL A 194 17.634 0.594 4.468 1.00 0.00 H new ATOM 0 HG11 VAL A 194 17.920 -1.817 4.955 1.00 0.00 H new ATOM 0 HG12 VAL A 194 17.620 -1.528 3.224 1.00 0.00 H new ATOM 0 HG13 VAL A 194 19.268 -1.886 3.794 1.00 0.00 H new ATOM 0 HG21 VAL A 194 19.159 -0.175 6.301 1.00 0.00 H new ATOM 0 HG22 VAL A 194 20.516 -0.184 5.151 1.00 0.00 H new ATOM 0 HG23 VAL A 194 19.728 1.351 5.584 1.00 0.00 H new ATOM 406 N LYS A 195 20.371 -0.984 1.799 1.00 0.00 N ATOM 407 CA LYS A 195 21.577 -1.726 1.301 1.00 0.00 C ATOM 408 C LYS A 195 22.380 -0.874 0.304 1.00 0.00 C ATOM 409 O LYS A 195 23.593 -0.868 0.414 1.00 0.00 O ATOM 410 CB LYS A 195 21.035 -2.984 0.608 1.00 0.00 C ATOM 411 CG LYS A 195 20.796 -4.091 1.639 1.00 0.00 C ATOM 412 CD LYS A 195 22.128 -4.764 1.993 1.00 0.00 C ATOM 413 CE LYS A 195 21.873 -6.086 2.731 1.00 0.00 C ATOM 414 NZ LYS A 195 21.387 -5.707 4.092 1.00 0.00 N ATOM 415 OXT LYS A 195 21.776 -0.245 -0.554 1.00 0.00 O ATOM 0 H LYS A 195 19.480 -1.393 1.518 1.00 0.00 H new ATOM 0 HA LYS A 195 22.254 -1.970 2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 195 20.104 -2.751 0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 195 21.743 -3.326 -0.147 1.00 0.00 H new ATOM 0 HG2 LYS A 195 20.339 -3.673 2.536 1.00 0.00 H new ATOM 0 HG3 LYS A 195 20.100 -4.829 1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 195 22.702 -4.950 1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 195 22.725 -4.100 2.617 1.00 0.00 H new ATOM 0 HE2 LYS A 195 21.133 -6.690 2.206 1.00 0.00 H new ATOM 0 HE3 LYS A 195 22.784 -6.681 2.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 21.847 -6.309 4.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 21.619 -4.711 4.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 20.356 -5.837 4.141 1.00 0.00 H new TER 429 LYS A 195