USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 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 180:sc= 0 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 87:sc= 0.0453 USER MOD Single : A 186 THR OG1 : rot 180:sc= 0 USER MOD Single : A 190 SER OG : rot 86:sc= 0.175 USER MOD Single : A 193 GLN : amide:sc=-0.00104 X(o=-0.001,f=0) USER MOD Single : A 195 LYS NZ :NH3+ 140:sc= 0 (180deg=-0.512) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -22.608 2.092 -6.467 1.00 0.00 N ATOM 2 CA LYS A 1 -21.145 1.794 -6.366 1.00 0.00 C ATOM 3 C LYS A 1 -20.924 0.316 -6.013 1.00 0.00 C ATOM 4 O LYS A 1 -21.816 -0.350 -5.519 1.00 0.00 O ATOM 5 CB LYS A 1 -20.605 2.700 -5.251 1.00 0.00 C ATOM 6 CG LYS A 1 -19.530 3.633 -5.815 1.00 0.00 C ATOM 7 CD LYS A 1 -18.589 4.076 -4.691 1.00 0.00 C ATOM 8 CE LYS A 1 -17.340 4.730 -5.293 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.488 5.116 -4.130 1.00 0.00 N ATOM 0 H1 LYS A 1 -22.742 3.095 -6.706 1.00 0.00 H new ATOM 0 H2 LYS A 1 -23.033 1.499 -7.209 1.00 0.00 H new ATOM 0 H3 LYS A 1 -23.067 1.889 -5.556 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.633 1.978 -7.310 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -21.417 3.285 -4.820 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.188 2.093 -4.447 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.965 3.123 -6.595 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -19.996 4.504 -6.276 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -19.099 4.780 -4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -18.305 3.218 -4.082 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.814 4.038 -5.951 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.604 5.602 -5.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.617 5.569 -4.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.009 5.781 -3.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.244 4.267 -3.582 1.00 0.00 H new ATOM 22 N LYS A 2 -19.740 -0.196 -6.265 1.00 0.00 N ATOM 23 CA LYS A 2 -19.448 -1.632 -5.946 1.00 0.00 C ATOM 24 C LYS A 2 -19.174 -1.800 -4.444 1.00 0.00 C ATOM 25 O LYS A 2 -18.432 -1.033 -3.857 1.00 0.00 O ATOM 26 CB LYS A 2 -18.203 -2.004 -6.761 1.00 0.00 C ATOM 27 CG LYS A 2 -18.621 -2.675 -8.074 1.00 0.00 C ATOM 28 CD LYS A 2 -17.386 -2.885 -8.955 1.00 0.00 C ATOM 29 CE LYS A 2 -17.819 -3.329 -10.359 1.00 0.00 C ATOM 30 NZ LYS A 2 -16.737 -2.867 -11.278 1.00 0.00 N ATOM 0 H LYS A 2 -18.963 0.320 -6.678 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.292 -2.275 -6.194 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.614 -1.111 -6.970 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.568 -2.677 -6.185 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -19.102 -3.632 -7.869 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -19.352 -2.056 -8.595 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.811 -1.961 -9.017 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.734 -3.637 -8.510 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -17.939 -4.411 -10.408 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -18.778 -2.889 -10.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.971 -3.139 -12.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.649 -1.832 -11.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.836 -3.307 -11.003 1.00 0.00 H new ATOM 44 N GLY A 171 -19.767 -2.797 -3.831 1.00 0.00 N ATOM 45 CA GLY A 171 -19.553 -3.036 -2.369 1.00 0.00 C ATOM 46 C GLY A 171 -18.476 -4.110 -2.184 1.00 0.00 C ATOM 47 O GLY A 171 -18.769 -5.224 -1.788 1.00 0.00 O ATOM 0 H GLY A 171 -20.395 -3.460 -4.285 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -19.249 -2.111 -1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -20.484 -3.354 -1.901 1.00 0.00 H new ATOM 51 N PHE A 172 -17.237 -3.782 -2.471 1.00 0.00 N ATOM 52 CA PHE A 172 -16.127 -4.775 -2.320 1.00 0.00 C ATOM 53 C PHE A 172 -15.062 -4.253 -1.341 1.00 0.00 C ATOM 54 O PHE A 172 -14.455 -3.227 -1.593 1.00 0.00 O ATOM 55 CB PHE A 172 -15.538 -4.939 -3.727 1.00 0.00 C ATOM 56 CG PHE A 172 -16.159 -6.141 -4.398 1.00 0.00 C ATOM 57 CD1 PHE A 172 -17.409 -6.030 -5.021 1.00 0.00 C ATOM 58 CD2 PHE A 172 -15.486 -7.370 -4.396 1.00 0.00 C ATOM 59 CE1 PHE A 172 -17.984 -7.144 -5.641 1.00 0.00 C ATOM 60 CE2 PHE A 172 -16.063 -8.484 -5.016 1.00 0.00 C ATOM 61 CZ PHE A 172 -17.311 -8.372 -5.638 1.00 0.00 C ATOM 0 H PHE A 172 -16.947 -2.863 -2.805 1.00 0.00 H new ATOM 0 HA PHE A 172 -16.482 -5.723 -1.916 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -15.726 -4.042 -4.318 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -14.456 -5.061 -3.668 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -17.929 -5.083 -5.022 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -14.522 -7.457 -3.916 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -18.947 -7.057 -6.122 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -15.544 -9.431 -5.014 1.00 0.00 H new ATOM 0 HZ PHE A 172 -17.755 -9.233 -6.116 1.00 0.00 H new ATOM 71 N PRO A 173 -14.865 -4.973 -0.253 1.00 0.00 N ATOM 72 CA PRO A 173 -13.855 -4.568 0.768 1.00 0.00 C ATOM 73 C PRO A 173 -12.441 -4.998 0.334 1.00 0.00 C ATOM 74 O PRO A 173 -11.795 -5.804 0.985 1.00 0.00 O ATOM 75 CB PRO A 173 -14.316 -5.305 2.026 1.00 0.00 C ATOM 76 CG PRO A 173 -15.089 -6.491 1.544 1.00 0.00 C ATOM 77 CD PRO A 173 -15.550 -6.215 0.137 1.00 0.00 C ATOM 0 HA PRO A 173 -13.792 -3.490 0.918 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -13.464 -5.614 2.632 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -14.936 -4.662 2.651 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.467 -7.386 1.571 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -15.944 -6.677 2.194 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.290 -7.036 -0.531 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.633 -6.099 0.092 1.00 0.00 H new ATOM 85 N PHE A 174 -11.955 -4.463 -0.761 1.00 0.00 N ATOM 86 CA PHE A 174 -10.586 -4.824 -1.252 1.00 0.00 C ATOM 87 C PHE A 174 -9.584 -3.674 -1.055 1.00 0.00 C ATOM 88 O PHE A 174 -8.389 -3.876 -1.180 1.00 0.00 O ATOM 89 CB PHE A 174 -10.763 -5.155 -2.738 1.00 0.00 C ATOM 90 CG PHE A 174 -9.786 -6.236 -3.137 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.081 -7.579 -2.874 1.00 0.00 C ATOM 92 CD2 PHE A 174 -8.584 -5.894 -3.771 1.00 0.00 C ATOM 93 CE1 PHE A 174 -9.174 -8.580 -3.244 1.00 0.00 C ATOM 94 CE2 PHE A 174 -7.679 -6.896 -4.140 1.00 0.00 C ATOM 95 CZ PHE A 174 -7.974 -8.239 -3.877 1.00 0.00 C ATOM 0 H PHE A 174 -12.452 -3.786 -1.340 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.175 -5.665 -0.693 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -11.784 -5.486 -2.928 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.599 -4.262 -3.342 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.008 -7.843 -2.386 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -8.356 -4.858 -3.975 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -9.401 -9.616 -3.040 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -6.752 -6.633 -4.628 1.00 0.00 H new ATOM 0 HZ PHE A 174 -7.275 -9.012 -4.163 1.00 0.00 H new ATOM 105 N SER A 175 -10.050 -2.484 -0.746 1.00 0.00 N ATOM 106 CA SER A 175 -9.119 -1.326 -0.536 1.00 0.00 C ATOM 107 C SER A 175 -8.241 -1.580 0.689 1.00 0.00 C ATOM 108 O SER A 175 -7.047 -1.352 0.651 1.00 0.00 O ATOM 109 CB SER A 175 -10.000 -0.089 -0.336 1.00 0.00 C ATOM 110 OG SER A 175 -10.848 0.077 -1.467 1.00 0.00 O ATOM 0 H SER A 175 -11.039 -2.265 -0.630 1.00 0.00 H new ATOM 0 HA SER A 175 -8.452 -1.186 -1.387 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.599 -0.198 0.568 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.378 0.796 -0.201 1.00 0.00 H new ATOM 0 HG SER A 175 -11.413 0.867 -1.339 1.00 0.00 H new ATOM 116 N ILE A 176 -8.826 -2.064 1.759 1.00 0.00 N ATOM 117 CA ILE A 176 -8.026 -2.358 2.996 1.00 0.00 C ATOM 118 C ILE A 176 -6.987 -3.444 2.675 1.00 0.00 C ATOM 119 O ILE A 176 -5.892 -3.425 3.199 1.00 0.00 O ATOM 120 CB ILE A 176 -8.998 -2.833 4.097 1.00 0.00 C ATOM 121 CG1 ILE A 176 -9.902 -3.978 3.602 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.874 -1.666 4.560 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.488 -5.295 4.266 1.00 0.00 C ATOM 0 H ILE A 176 -9.823 -2.269 1.831 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.498 -1.469 3.342 1.00 0.00 H new ATOM 0 HB ILE A 176 -8.397 -3.204 4.928 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -10.944 -3.756 3.833 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -9.828 -4.068 2.518 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.557 -2.010 5.337 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -9.242 -0.872 4.958 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -10.448 -1.284 3.715 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -10.132 -6.100 3.911 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -8.452 -5.520 4.012 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.585 -5.203 5.348 1.00 0.00 H new ATOM 135 N PHE A 177 -7.327 -4.371 1.803 1.00 0.00 N ATOM 136 CA PHE A 177 -6.377 -5.456 1.412 1.00 0.00 C ATOM 137 C PHE A 177 -5.269 -4.849 0.540 1.00 0.00 C ATOM 138 O PHE A 177 -4.121 -5.224 0.661 1.00 0.00 O ATOM 139 CB PHE A 177 -7.223 -6.466 0.623 1.00 0.00 C ATOM 140 CG PHE A 177 -6.350 -7.583 0.092 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.968 -8.635 0.932 1.00 0.00 C ATOM 142 CD2 PHE A 177 -5.927 -7.562 -1.241 1.00 0.00 C ATOM 143 CE1 PHE A 177 -5.161 -9.666 0.437 1.00 0.00 C ATOM 144 CE2 PHE A 177 -5.120 -8.592 -1.737 1.00 0.00 C ATOM 145 CZ PHE A 177 -4.737 -9.645 -0.897 1.00 0.00 C ATOM 0 H PHE A 177 -8.236 -4.417 1.343 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.895 -5.937 2.263 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.002 -6.878 1.265 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.724 -5.963 -0.204 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -6.295 -8.651 1.961 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -6.224 -6.750 -1.888 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -4.865 -10.478 1.085 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -4.793 -8.575 -2.766 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.115 -10.441 -1.278 1.00 0.00 H new ATOM 155 N LEU A 178 -5.606 -3.908 -0.319 1.00 0.00 N ATOM 156 CA LEU A 178 -4.580 -3.257 -1.191 1.00 0.00 C ATOM 157 C LEU A 178 -3.675 -2.399 -0.307 1.00 0.00 C ATOM 158 O LEU A 178 -2.471 -2.385 -0.472 1.00 0.00 O ATOM 159 CB LEU A 178 -5.351 -2.396 -2.202 1.00 0.00 C ATOM 160 CG LEU A 178 -4.716 -2.530 -3.590 1.00 0.00 C ATOM 161 CD1 LEU A 178 -5.683 -2.001 -4.652 1.00 0.00 C ATOM 162 CD2 LEU A 178 -3.415 -1.721 -3.643 1.00 0.00 C ATOM 0 H LEU A 178 -6.557 -3.564 -0.450 1.00 0.00 H new ATOM 0 HA LEU A 178 -3.955 -3.977 -1.719 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.395 -2.708 -2.238 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -5.341 -1.353 -1.887 1.00 0.00 H new ATOM 0 HG LEU A 178 -4.500 -3.581 -3.784 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -5.229 -2.098 -5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -6.608 -2.577 -4.621 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -5.902 -0.952 -4.454 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -2.966 -1.818 -4.631 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -3.631 -0.671 -3.444 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -2.722 -2.097 -2.891 1.00 0.00 H new ATOM 174 N LEU A 179 -4.262 -1.705 0.638 1.00 0.00 N ATOM 175 CA LEU A 179 -3.471 -0.850 1.577 1.00 0.00 C ATOM 176 C LEU A 179 -2.599 -1.779 2.428 1.00 0.00 C ATOM 177 O LEU A 179 -1.415 -1.547 2.582 1.00 0.00 O ATOM 178 CB LEU A 179 -4.504 -0.101 2.432 1.00 0.00 C ATOM 179 CG LEU A 179 -3.811 0.968 3.285 1.00 0.00 C ATOM 180 CD1 LEU A 179 -4.603 2.276 3.221 1.00 0.00 C ATOM 181 CD2 LEU A 179 -3.736 0.495 4.741 1.00 0.00 C ATOM 0 H LEU A 179 -5.269 -1.695 0.800 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.817 -0.136 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.250 0.365 1.788 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -5.032 -0.804 3.076 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.805 1.133 2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -4.106 3.032 3.829 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -4.657 2.619 2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -5.611 2.110 3.601 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.243 1.256 5.346 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -4.744 0.326 5.121 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -3.168 -0.434 4.793 1.00 0.00 H new ATOM 193 N ALA A 180 -3.180 -2.840 2.956 1.00 0.00 N ATOM 194 CA ALA A 180 -2.394 -3.813 3.777 1.00 0.00 C ATOM 195 C ALA A 180 -1.293 -4.401 2.884 1.00 0.00 C ATOM 196 O ALA A 180 -0.155 -4.536 3.297 1.00 0.00 O ATOM 197 CB ALA A 180 -3.382 -4.903 4.206 1.00 0.00 C ATOM 0 H ALA A 180 -4.168 -3.069 2.850 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.929 -3.357 4.651 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -2.863 -5.646 4.812 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.186 -4.456 4.790 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.800 -5.383 3.322 1.00 0.00 H new ATOM 203 N LEU A 181 -1.635 -4.729 1.653 1.00 0.00 N ATOM 204 CA LEU A 181 -0.628 -5.290 0.698 1.00 0.00 C ATOM 205 C LEU A 181 0.433 -4.220 0.395 1.00 0.00 C ATOM 206 O LEU A 181 1.604 -4.530 0.296 1.00 0.00 O ATOM 207 CB LEU A 181 -1.408 -5.663 -0.570 1.00 0.00 C ATOM 208 CG LEU A 181 -0.549 -6.551 -1.476 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.762 -8.022 -1.107 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.957 -6.332 -2.935 1.00 0.00 C ATOM 0 H LEU A 181 -2.576 -4.629 1.272 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.112 -6.160 1.103 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.326 -6.185 -0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.700 -4.760 -1.105 1.00 0.00 H new ATOM 0 HG LEU A 181 0.502 -6.292 -1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.150 -8.651 -1.753 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.475 -8.182 -0.068 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.813 -8.281 -1.238 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.347 -6.963 -3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -2.008 -6.591 -3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.807 -5.286 -3.202 1.00 0.00 H new ATOM 222 N LEU A 182 0.032 -2.968 0.256 1.00 0.00 N ATOM 223 CA LEU A 182 1.021 -1.875 -0.030 1.00 0.00 C ATOM 224 C LEU A 182 2.029 -1.763 1.126 1.00 0.00 C ATOM 225 O LEU A 182 3.192 -1.485 0.904 1.00 0.00 O ATOM 226 CB LEU A 182 0.207 -0.582 -0.165 1.00 0.00 C ATOM 227 CG LEU A 182 1.055 0.493 -0.854 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.988 0.313 -2.373 1.00 0.00 C ATOM 229 CD2 LEU A 182 0.521 1.880 -0.484 1.00 0.00 C ATOM 0 H LEU A 182 -0.938 -2.661 0.329 1.00 0.00 H new ATOM 0 HA LEU A 182 1.589 -2.075 -0.939 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.699 -0.770 -0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.108 -0.235 0.819 1.00 0.00 H new ATOM 0 HG LEU A 182 2.090 0.398 -0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.593 1.080 -2.857 1.00 0.00 H new ATOM 0 HD12 LEU A 182 1.370 -0.672 -2.640 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.046 0.403 -2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.124 2.645 -0.974 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.515 1.970 -0.811 1.00 0.00 H new ATOM 0 HD23 LEU A 182 0.573 2.014 0.596 1.00 0.00 H new ATOM 241 N SER A 183 1.598 -1.988 2.348 1.00 0.00 N ATOM 242 CA SER A 183 2.543 -1.906 3.509 1.00 0.00 C ATOM 243 C SER A 183 3.505 -3.101 3.474 1.00 0.00 C ATOM 244 O SER A 183 4.654 -2.994 3.854 1.00 0.00 O ATOM 245 CB SER A 183 1.676 -1.943 4.768 1.00 0.00 C ATOM 246 OG SER A 183 2.443 -1.467 5.867 1.00 0.00 O ATOM 0 H SER A 183 0.636 -2.224 2.590 1.00 0.00 H new ATOM 0 HA SER A 183 3.146 -0.999 3.481 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.788 -1.326 4.633 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.332 -2.959 4.960 1.00 0.00 H new ATOM 0 HG SER A 183 1.896 -1.485 6.680 1.00 0.00 H new ATOM 252 N CYS A 184 3.031 -4.231 3.011 1.00 0.00 N ATOM 253 CA CYS A 184 3.888 -5.455 2.927 1.00 0.00 C ATOM 254 C CYS A 184 4.855 -5.349 1.737 1.00 0.00 C ATOM 255 O CYS A 184 5.984 -5.794 1.819 1.00 0.00 O ATOM 256 CB CYS A 184 2.918 -6.624 2.729 1.00 0.00 C ATOM 257 SG CYS A 184 2.046 -6.959 4.281 1.00 0.00 S ATOM 0 H CYS A 184 2.074 -4.359 2.683 1.00 0.00 H new ATOM 0 HA CYS A 184 4.497 -5.586 3.822 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.202 -6.387 1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.463 -7.512 2.407 1.00 0.00 H new ATOM 0 HG CYS A 184 0.996 -6.197 4.362 1.00 0.00 H new ATOM 263 N ILE A 185 4.421 -4.766 0.637 1.00 0.00 N ATOM 264 CA ILE A 185 5.318 -4.631 -0.562 1.00 0.00 C ATOM 265 C ILE A 185 6.276 -3.437 -0.430 1.00 0.00 C ATOM 266 O ILE A 185 7.306 -3.406 -1.077 1.00 0.00 O ATOM 267 CB ILE A 185 4.414 -4.478 -1.803 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.523 -3.234 -1.690 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.529 -5.718 -1.969 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.921 -2.206 -2.752 1.00 0.00 C ATOM 0 H ILE A 185 3.485 -4.379 0.519 1.00 0.00 H new ATOM 0 HA ILE A 185 5.947 -5.516 -0.651 1.00 0.00 H new ATOM 0 HB ILE A 185 5.061 -4.368 -2.673 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.477 -3.513 -1.816 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.618 -2.797 -0.696 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.896 -5.598 -2.848 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.158 -6.600 -2.092 1.00 0.00 H new ATOM 0 HG23 ILE A 185 2.903 -5.839 -1.085 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.283 -1.326 -2.664 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.961 -1.916 -2.606 1.00 0.00 H new ATOM 0 HD13 ILE A 185 3.802 -2.643 -3.744 1.00 0.00 H new ATOM 282 N THR A 186 5.958 -2.466 0.393 1.00 0.00 N ATOM 283 CA THR A 186 6.869 -1.284 0.554 1.00 0.00 C ATOM 284 C THR A 186 8.047 -1.606 1.498 1.00 0.00 C ATOM 285 O THR A 186 9.054 -0.926 1.463 1.00 0.00 O ATOM 286 CB THR A 186 5.995 -0.130 1.083 1.00 0.00 C ATOM 287 OG1 THR A 186 6.653 1.107 0.828 1.00 0.00 O ATOM 288 CG2 THR A 186 5.737 -0.265 2.589 1.00 0.00 C ATOM 0 H THR A 186 5.110 -2.439 0.959 1.00 0.00 H new ATOM 0 HA THR A 186 7.329 -1.007 -0.395 1.00 0.00 H new ATOM 0 HB THR A 186 5.034 -0.166 0.570 1.00 0.00 H new ATOM 0 HG1 THR A 186 6.101 1.846 1.161 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.118 0.565 2.928 1.00 0.00 H new ATOM 0 HG22 THR A 186 5.223 -1.206 2.787 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.687 -0.251 3.124 1.00 0.00 H new ATOM 296 N VAL A 187 7.941 -2.627 2.330 1.00 0.00 N ATOM 297 CA VAL A 187 9.070 -2.974 3.261 1.00 0.00 C ATOM 298 C VAL A 187 10.351 -3.320 2.465 1.00 0.00 C ATOM 299 O VAL A 187 11.384 -2.723 2.717 1.00 0.00 O ATOM 300 CB VAL A 187 8.589 -4.170 4.108 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.736 -4.688 4.982 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.434 -3.733 5.018 1.00 0.00 C ATOM 0 H VAL A 187 7.123 -3.231 2.402 1.00 0.00 H new ATOM 0 HA VAL A 187 9.328 -2.131 3.902 1.00 0.00 H new ATOM 0 HB VAL A 187 8.253 -4.960 3.436 1.00 0.00 H new ATOM 0 HG11 VAL A 187 9.388 -5.532 5.577 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.562 -5.008 4.347 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.076 -3.893 5.645 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.099 -4.582 5.614 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.774 -2.937 5.680 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.608 -3.369 4.408 1.00 0.00 H new ATOM 312 N PRO A 188 10.266 -4.256 1.530 1.00 0.00 N ATOM 313 CA PRO A 188 11.466 -4.631 0.721 1.00 0.00 C ATOM 314 C PRO A 188 11.909 -3.469 -0.183 1.00 0.00 C ATOM 315 O PRO A 188 13.082 -3.325 -0.476 1.00 0.00 O ATOM 316 CB PRO A 188 10.997 -5.843 -0.086 1.00 0.00 C ATOM 317 CG PRO A 188 9.516 -5.696 -0.162 1.00 0.00 C ATOM 318 CD PRO A 188 9.089 -5.048 1.124 1.00 0.00 C ATOM 0 HA PRO A 188 12.339 -4.859 1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.445 -5.855 -1.079 1.00 0.00 H new ATOM 0 HB3 PRO A 188 11.278 -6.776 0.402 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.230 -5.086 -1.019 1.00 0.00 H new ATOM 0 HG3 PRO A 188 9.035 -6.666 -0.287 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.212 -4.416 0.981 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.828 -5.790 1.878 1.00 0.00 H new ATOM 326 N VAL A 189 10.981 -2.646 -0.607 1.00 0.00 N ATOM 327 CA VAL A 189 11.322 -1.476 -1.483 1.00 0.00 C ATOM 328 C VAL A 189 12.177 -0.486 -0.682 1.00 0.00 C ATOM 329 O VAL A 189 13.171 0.024 -1.168 1.00 0.00 O ATOM 330 CB VAL A 189 9.975 -0.859 -1.904 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.200 0.447 -2.675 1.00 0.00 C ATOM 332 CG2 VAL A 189 9.215 -1.839 -2.807 1.00 0.00 C ATOM 0 H VAL A 189 9.990 -2.734 -0.382 1.00 0.00 H new ATOM 0 HA VAL A 189 11.898 -1.758 -2.364 1.00 0.00 H new ATOM 0 HB VAL A 189 9.396 -0.653 -1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.238 0.869 -2.965 1.00 0.00 H new ATOM 0 HG12 VAL A 189 10.732 1.157 -2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 189 10.791 0.245 -3.568 1.00 0.00 H new ATOM 0 HG21 VAL A 189 8.263 -1.398 -3.102 1.00 0.00 H new ATOM 0 HG22 VAL A 189 9.809 -2.049 -3.697 1.00 0.00 H new ATOM 0 HG23 VAL A 189 9.033 -2.767 -2.265 1.00 0.00 H new ATOM 342 N SER A 190 11.792 -0.233 0.544 1.00 0.00 N ATOM 343 CA SER A 190 12.563 0.707 1.421 1.00 0.00 C ATOM 344 C SER A 190 13.962 0.137 1.688 1.00 0.00 C ATOM 345 O SER A 190 14.937 0.862 1.712 1.00 0.00 O ATOM 346 CB SER A 190 11.767 0.818 2.725 1.00 0.00 C ATOM 347 OG SER A 190 10.575 1.561 2.490 1.00 0.00 O ATOM 0 H SER A 190 10.966 -0.642 0.981 1.00 0.00 H new ATOM 0 HA SER A 190 12.692 1.685 0.956 1.00 0.00 H new ATOM 0 HB2 SER A 190 11.521 -0.176 3.100 1.00 0.00 H new ATOM 0 HB3 SER A 190 12.369 1.308 3.491 1.00 0.00 H new ATOM 0 HG SER A 190 9.873 0.959 2.164 1.00 0.00 H new ATOM 353 N ALA A 191 14.050 -1.159 1.878 1.00 0.00 N ATOM 354 CA ALA A 191 15.369 -1.826 2.138 1.00 0.00 C ATOM 355 C ALA A 191 16.288 -1.697 0.916 1.00 0.00 C ATOM 356 O ALA A 191 17.491 -1.582 1.046 1.00 0.00 O ATOM 357 CB ALA A 191 15.043 -3.296 2.422 1.00 0.00 C ATOM 0 H ALA A 191 13.251 -1.793 1.864 1.00 0.00 H new ATOM 0 HA ALA A 191 15.895 -1.366 2.975 1.00 0.00 H new ATOM 0 HB1 ALA A 191 15.966 -3.841 2.621 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.388 -3.362 3.291 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.543 -3.732 1.557 1.00 0.00 H new ATOM 363 N ALA A 192 15.718 -1.708 -0.262 1.00 0.00 N ATOM 364 CA ALA A 192 16.529 -1.575 -1.514 1.00 0.00 C ATOM 365 C ALA A 192 17.097 -0.149 -1.613 1.00 0.00 C ATOM 366 O ALA A 192 18.201 0.051 -2.083 1.00 0.00 O ATOM 367 CB ALA A 192 15.555 -1.853 -2.665 1.00 0.00 C ATOM 0 H ALA A 192 14.714 -1.804 -0.413 1.00 0.00 H new ATOM 0 HA ALA A 192 17.374 -2.263 -1.536 1.00 0.00 H new ATOM 0 HB1 ALA A 192 16.082 -1.773 -3.615 1.00 0.00 H new ATOM 0 HB2 ALA A 192 15.146 -2.858 -2.561 1.00 0.00 H new ATOM 0 HB3 ALA A 192 14.743 -1.126 -2.638 1.00 0.00 H new ATOM 373 N GLN A 193 16.341 0.831 -1.167 1.00 0.00 N ATOM 374 CA GLN A 193 16.806 2.254 -1.216 1.00 0.00 C ATOM 375 C GLN A 193 17.849 2.535 -0.123 1.00 0.00 C ATOM 376 O GLN A 193 18.755 3.317 -0.331 1.00 0.00 O ATOM 377 CB GLN A 193 15.550 3.104 -0.994 1.00 0.00 C ATOM 378 CG GLN A 193 14.999 3.575 -2.344 1.00 0.00 C ATOM 379 CD GLN A 193 15.759 4.824 -2.801 1.00 0.00 C ATOM 380 OE1 GLN A 193 16.502 4.779 -3.760 1.00 0.00 O ATOM 381 NE2 GLN A 193 15.605 5.945 -2.152 1.00 0.00 N ATOM 0 H GLN A 193 15.412 0.701 -0.767 1.00 0.00 H new ATOM 0 HA GLN A 193 17.289 2.481 -2.167 1.00 0.00 H new ATOM 0 HB2 GLN A 193 14.795 2.523 -0.465 1.00 0.00 H new ATOM 0 HB3 GLN A 193 15.787 3.964 -0.367 1.00 0.00 H new ATOM 0 HG2 GLN A 193 15.101 2.783 -3.086 1.00 0.00 H new ATOM 0 HG3 GLN A 193 13.935 3.796 -2.257 1.00 0.00 H new ATOM 0 HE21 GLN A 193 14.981 5.986 -1.346 1.00 0.00 H new ATOM 0 HE22 GLN A 193 16.108 6.780 -2.451 1.00 0.00 H new ATOM 390 N VAL A 194 17.733 1.911 1.031 1.00 0.00 N ATOM 391 CA VAL A 194 18.734 2.155 2.128 1.00 0.00 C ATOM 392 C VAL A 194 20.048 1.386 1.885 1.00 0.00 C ATOM 393 O VAL A 194 21.025 1.598 2.581 1.00 0.00 O ATOM 394 CB VAL A 194 18.076 1.727 3.455 1.00 0.00 C ATOM 395 CG1 VAL A 194 16.841 2.588 3.738 1.00 0.00 C ATOM 396 CG2 VAL A 194 17.661 0.252 3.415 1.00 0.00 C ATOM 0 H VAL A 194 16.993 1.247 1.260 1.00 0.00 H new ATOM 0 HA VAL A 194 19.004 3.211 2.157 1.00 0.00 H new ATOM 0 HB VAL A 194 18.811 1.866 4.248 1.00 0.00 H new ATOM 0 HG11 VAL A 194 16.387 2.275 4.678 1.00 0.00 H new ATOM 0 HG12 VAL A 194 17.136 3.635 3.809 1.00 0.00 H new ATOM 0 HG13 VAL A 194 16.121 2.468 2.929 1.00 0.00 H new ATOM 0 HG21 VAL A 194 17.200 -0.022 4.364 1.00 0.00 H new ATOM 0 HG22 VAL A 194 16.947 0.097 2.606 1.00 0.00 H new ATOM 0 HG23 VAL A 194 18.541 -0.369 3.246 1.00 0.00 H new ATOM 406 N LYS A 195 20.081 0.505 0.910 1.00 0.00 N ATOM 407 CA LYS A 195 21.324 -0.273 0.618 1.00 0.00 C ATOM 408 C LYS A 195 22.007 0.290 -0.640 1.00 0.00 C ATOM 409 O LYS A 195 21.411 0.241 -1.706 1.00 0.00 O ATOM 410 CB LYS A 195 20.853 -1.720 0.403 1.00 0.00 C ATOM 411 CG LYS A 195 21.932 -2.715 0.859 1.00 0.00 C ATOM 412 CD LYS A 195 23.225 -2.542 0.047 1.00 0.00 C ATOM 413 CE LYS A 195 22.968 -2.819 -1.441 1.00 0.00 C ATOM 414 NZ LYS A 195 23.898 -1.918 -2.186 1.00 0.00 N ATOM 415 OXT LYS A 195 23.125 0.758 -0.520 1.00 0.00 O ATOM 0 H LYS A 195 19.291 0.292 0.301 1.00 0.00 H new ATOM 0 HA LYS A 195 22.057 -0.215 1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 195 19.932 -1.894 0.959 1.00 0.00 H new ATOM 0 HB3 LYS A 195 20.625 -1.881 -0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 195 22.142 -2.568 1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 195 21.562 -3.734 0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 195 23.608 -1.529 0.173 1.00 0.00 H new ATOM 0 HD3 LYS A 195 23.990 -3.221 0.422 1.00 0.00 H new ATOM 0 HE2 LYS A 195 23.158 -3.865 -1.683 1.00 0.00 H new ATOM 0 HE3 LYS A 195 21.930 -2.614 -1.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 24.294 -2.426 -3.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 23.378 -1.081 -2.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 24.670 -1.619 -1.557 1.00 0.00 H new TER 429 LYS A 195