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 -16:sc= 0.133 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 48:sc= 1.19 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -26.316 -2.046 1.615 1.00 0.00 N ATOM 2 CA LYS A 1 -25.845 -2.050 0.193 1.00 0.00 C ATOM 3 C LYS A 1 -24.414 -1.500 0.112 1.00 0.00 C ATOM 4 O LYS A 1 -24.113 -0.466 0.679 1.00 0.00 O ATOM 5 CB LYS A 1 -26.821 -1.148 -0.574 1.00 0.00 C ATOM 6 CG LYS A 1 -26.775 -1.476 -2.072 1.00 0.00 C ATOM 7 CD LYS A 1 -26.360 -0.233 -2.867 1.00 0.00 C ATOM 8 CE LYS A 1 -27.026 -0.255 -4.249 1.00 0.00 C ATOM 9 NZ LYS A 1 -26.645 1.033 -4.900 1.00 0.00 N ATOM 0 H1 LYS A 1 -27.285 -2.420 1.661 1.00 0.00 H new ATOM 0 H2 LYS A 1 -25.688 -2.642 2.191 1.00 0.00 H new ATOM 0 H3 LYS A 1 -26.302 -1.073 1.982 1.00 0.00 H new ATOM 0 HA LYS A 1 -25.826 -3.055 -0.227 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -27.833 -1.288 -0.194 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -26.563 -0.101 -0.415 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -26.069 -2.287 -2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -27.752 -1.823 -2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -26.650 0.669 -2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -25.276 -0.205 -2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -26.683 -1.107 -4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -28.109 -0.344 -4.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -27.068 1.081 -5.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -26.991 1.828 -4.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -25.610 1.089 -4.980 1.00 0.00 H new ATOM 22 N LYS A 2 -23.544 -2.189 -0.589 1.00 0.00 N ATOM 23 CA LYS A 2 -22.120 -1.731 -0.725 1.00 0.00 C ATOM 24 C LYS A 2 -21.443 -2.426 -1.917 1.00 0.00 C ATOM 25 O LYS A 2 -22.058 -3.211 -2.617 1.00 0.00 O ATOM 26 CB LYS A 2 -21.431 -2.128 0.590 1.00 0.00 C ATOM 27 CG LYS A 2 -21.028 -0.869 1.365 1.00 0.00 C ATOM 28 CD LYS A 2 -20.286 -1.266 2.645 1.00 0.00 C ATOM 29 CE LYS A 2 -19.997 -0.014 3.488 1.00 0.00 C ATOM 30 NZ LYS A 2 -20.816 -0.157 4.730 1.00 0.00 N ATOM 0 H LYS A 2 -23.760 -3.058 -1.078 1.00 0.00 H new ATOM 0 HA LYS A 2 -22.057 -0.658 -0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -22.103 -2.738 1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -20.550 -2.735 0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -20.392 -0.237 0.745 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -21.914 -0.284 1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -20.885 -1.972 3.220 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -19.353 -1.770 2.394 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -18.936 0.060 3.726 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -20.266 0.892 2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -20.661 0.667 5.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -21.823 -0.216 4.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -20.535 -1.022 5.234 1.00 0.00 H new ATOM 44 N GLY A 171 -20.180 -2.138 -2.145 1.00 0.00 N ATOM 45 CA GLY A 171 -19.441 -2.768 -3.281 1.00 0.00 C ATOM 46 C GLY A 171 -18.593 -3.934 -2.760 1.00 0.00 C ATOM 47 O GLY A 171 -19.110 -4.857 -2.157 1.00 0.00 O ATOM 0 H GLY A 171 -19.629 -1.487 -1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -20.145 -3.125 -4.033 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -18.803 -2.030 -3.767 1.00 0.00 H new ATOM 51 N PHE A 172 -17.301 -3.895 -2.987 1.00 0.00 N ATOM 52 CA PHE A 172 -16.403 -4.996 -2.511 1.00 0.00 C ATOM 53 C PHE A 172 -15.320 -4.436 -1.576 1.00 0.00 C ATOM 54 O PHE A 172 -14.725 -3.417 -1.877 1.00 0.00 O ATOM 55 CB PHE A 172 -15.768 -5.590 -3.773 1.00 0.00 C ATOM 56 CG PHE A 172 -16.646 -6.690 -4.324 1.00 0.00 C ATOM 57 CD1 PHE A 172 -16.650 -7.954 -3.721 1.00 0.00 C ATOM 58 CD2 PHE A 172 -17.455 -6.446 -5.441 1.00 0.00 C ATOM 59 CE1 PHE A 172 -17.462 -8.973 -4.233 1.00 0.00 C ATOM 60 CE2 PHE A 172 -18.266 -7.465 -5.953 1.00 0.00 C ATOM 61 CZ PHE A 172 -18.270 -8.727 -5.349 1.00 0.00 C ATOM 0 H PHE A 172 -16.827 -3.142 -3.485 1.00 0.00 H new ATOM 0 HA PHE A 172 -16.953 -5.749 -1.947 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -15.633 -4.811 -4.523 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -14.779 -5.985 -3.541 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -16.026 -8.143 -2.860 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -17.453 -5.472 -5.907 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -17.465 -9.948 -3.767 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -18.889 -7.277 -6.815 1.00 0.00 H new ATOM 0 HZ PHE A 172 -18.897 -9.512 -5.744 1.00 0.00 H new ATOM 71 N PRO A 173 -15.095 -5.116 -0.469 1.00 0.00 N ATOM 72 CA PRO A 173 -14.066 -4.670 0.511 1.00 0.00 C ATOM 73 C PRO A 173 -12.663 -5.138 0.077 1.00 0.00 C ATOM 74 O PRO A 173 -12.082 -6.028 0.674 1.00 0.00 O ATOM 75 CB PRO A 173 -14.513 -5.336 1.813 1.00 0.00 C ATOM 76 CG PRO A 173 -15.307 -6.537 1.404 1.00 0.00 C ATOM 77 CD PRO A 173 -15.763 -6.347 -0.020 1.00 0.00 C ATOM 0 HA PRO A 173 -13.990 -3.587 0.603 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -13.655 -5.623 2.420 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.115 -4.655 2.414 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.701 -7.439 1.490 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -16.166 -6.666 2.063 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.483 -7.198 -0.641 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.847 -6.252 -0.079 1.00 0.00 H new ATOM 85 N PHE A 174 -12.116 -4.540 -0.955 1.00 0.00 N ATOM 86 CA PHE A 174 -10.748 -4.937 -1.437 1.00 0.00 C ATOM 87 C PHE A 174 -9.710 -3.832 -1.183 1.00 0.00 C ATOM 88 O PHE A 174 -8.525 -4.105 -1.099 1.00 0.00 O ATOM 89 CB PHE A 174 -10.885 -5.251 -2.941 1.00 0.00 C ATOM 90 CG PHE A 174 -11.375 -4.049 -3.729 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.483 -3.032 -4.097 1.00 0.00 C ATOM 92 CD2 PHE A 174 -12.723 -3.956 -4.093 1.00 0.00 C ATOM 93 CE1 PHE A 174 -10.942 -1.926 -4.822 1.00 0.00 C ATOM 94 CE2 PHE A 174 -13.181 -2.852 -4.818 1.00 0.00 C ATOM 95 CZ PHE A 174 -12.291 -1.836 -5.184 1.00 0.00 C ATOM 0 H PHE A 174 -12.558 -3.791 -1.488 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.387 -5.808 -0.890 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -9.921 -5.574 -3.334 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -11.578 -6.081 -3.077 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -9.441 -3.102 -3.821 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -13.412 -4.739 -3.813 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -10.255 -1.142 -5.102 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -14.222 -2.783 -5.096 1.00 0.00 H new ATOM 0 HZ PHE A 174 -12.645 -0.984 -5.745 1.00 0.00 H new ATOM 105 N SER A 175 -10.146 -2.601 -1.062 1.00 0.00 N ATOM 106 CA SER A 175 -9.204 -1.458 -0.814 1.00 0.00 C ATOM 107 C SER A 175 -8.431 -1.652 0.495 1.00 0.00 C ATOM 108 O SER A 175 -7.273 -1.288 0.587 1.00 0.00 O ATOM 109 CB SER A 175 -10.073 -0.198 -0.757 1.00 0.00 C ATOM 110 OG SER A 175 -10.887 -0.134 -1.923 1.00 0.00 O ATOM 0 H SER A 175 -11.128 -2.334 -1.125 1.00 0.00 H new ATOM 0 HA SER A 175 -8.455 -1.387 -1.602 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.698 -0.213 0.136 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.443 0.689 -0.690 1.00 0.00 H new ATOM 0 HG SER A 175 -10.532 -0.743 -2.604 1.00 0.00 H new ATOM 116 N ILE A 176 -9.060 -2.228 1.493 1.00 0.00 N ATOM 117 CA ILE A 176 -8.363 -2.464 2.804 1.00 0.00 C ATOM 118 C ILE A 176 -7.188 -3.431 2.588 1.00 0.00 C ATOM 119 O ILE A 176 -6.140 -3.283 3.191 1.00 0.00 O ATOM 120 CB ILE A 176 -9.401 -3.046 3.789 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.012 -4.354 3.253 1.00 0.00 C ATOM 122 CG2 ILE A 176 -10.519 -2.026 4.028 1.00 0.00 C ATOM 123 CD1 ILE A 176 -10.857 -5.022 4.342 1.00 0.00 C ATOM 0 H ILE A 176 -10.028 -2.546 1.458 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.958 -1.538 3.213 1.00 0.00 H new ATOM 0 HB ILE A 176 -8.888 -3.264 4.726 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -10.629 -4.145 2.379 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -9.220 -5.030 2.930 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -11.248 -2.442 4.723 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.096 -1.114 4.449 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -11.010 -1.796 3.082 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -11.285 -5.946 3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -10.228 -5.247 5.204 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -11.659 -4.349 4.644 1.00 0.00 H new ATOM 135 N PHE A 177 -7.356 -4.404 1.717 1.00 0.00 N ATOM 136 CA PHE A 177 -6.263 -5.383 1.425 1.00 0.00 C ATOM 137 C PHE A 177 -5.186 -4.687 0.585 1.00 0.00 C ATOM 138 O PHE A 177 -4.019 -4.989 0.711 1.00 0.00 O ATOM 139 CB PHE A 177 -6.909 -6.525 0.629 1.00 0.00 C ATOM 140 CG PHE A 177 -7.808 -7.345 1.527 1.00 0.00 C ATOM 141 CD1 PHE A 177 -7.253 -8.222 2.468 1.00 0.00 C ATOM 142 CD2 PHE A 177 -9.199 -7.227 1.418 1.00 0.00 C ATOM 143 CE1 PHE A 177 -8.089 -8.978 3.298 1.00 0.00 C ATOM 144 CE2 PHE A 177 -10.034 -7.984 2.247 1.00 0.00 C ATOM 145 CZ PHE A 177 -9.480 -8.860 3.188 1.00 0.00 C ATOM 0 H PHE A 177 -8.216 -4.560 1.192 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.795 -5.763 2.333 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.486 -6.118 -0.201 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.135 -7.161 0.198 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -6.180 -8.315 2.553 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -9.628 -6.551 0.693 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -7.661 -9.653 4.024 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -11.107 -7.892 2.161 1.00 0.00 H new ATOM 0 HZ PHE A 177 -10.125 -9.444 3.828 1.00 0.00 H new ATOM 155 N LEU A 178 -5.575 -3.753 -0.259 1.00 0.00 N ATOM 156 CA LEU A 178 -4.588 -3.014 -1.108 1.00 0.00 C ATOM 157 C LEU A 178 -3.647 -2.218 -0.203 1.00 0.00 C ATOM 158 O LEU A 178 -2.454 -2.198 -0.418 1.00 0.00 O ATOM 159 CB LEU A 178 -5.403 -2.075 -2.006 1.00 0.00 C ATOM 160 CG LEU A 178 -5.830 -2.808 -3.281 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.871 -1.971 -4.030 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.610 -3.022 -4.183 1.00 0.00 C ATOM 0 H LEU A 178 -6.546 -3.471 -0.394 1.00 0.00 H new ATOM 0 HA LEU A 178 -3.981 -3.688 -1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.283 -1.719 -1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.809 -1.198 -2.263 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.261 -3.773 -3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -7.174 -2.494 -4.937 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.741 -1.817 -3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.440 -1.006 -4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -4.915 -3.544 -5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.179 -2.056 -4.447 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -3.867 -3.618 -3.654 1.00 0.00 H new ATOM 174 N LEU A 179 -4.190 -1.586 0.809 1.00 0.00 N ATOM 175 CA LEU A 179 -3.356 -0.792 1.765 1.00 0.00 C ATOM 176 C LEU A 179 -2.554 -1.768 2.640 1.00 0.00 C ATOM 177 O LEU A 179 -1.366 -1.588 2.842 1.00 0.00 O ATOM 178 CB LEU A 179 -4.350 0.026 2.600 1.00 0.00 C ATOM 179 CG LEU A 179 -3.611 1.125 3.373 1.00 0.00 C ATOM 180 CD1 LEU A 179 -3.372 2.334 2.464 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.456 1.554 4.576 1.00 0.00 C ATOM 0 H LEU A 179 -5.189 -1.587 1.016 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.644 -0.132 1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.103 0.472 1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.876 -0.627 3.296 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.651 0.739 3.715 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -2.847 3.110 3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -2.770 2.032 1.607 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -4.329 2.722 2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.933 2.335 5.128 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.416 1.935 4.229 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.621 0.697 5.229 1.00 0.00 H new ATOM 193 N ALA A 180 -3.201 -2.806 3.137 1.00 0.00 N ATOM 194 CA ALA A 180 -2.492 -3.819 3.983 1.00 0.00 C ATOM 195 C ALA A 180 -1.366 -4.438 3.146 1.00 0.00 C ATOM 196 O ALA A 180 -0.255 -4.610 3.616 1.00 0.00 O ATOM 197 CB ALA A 180 -3.542 -4.873 4.350 1.00 0.00 C ATOM 0 H ALA A 180 -4.193 -2.991 2.989 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.053 -3.390 4.884 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.083 -5.643 4.970 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.355 -4.400 4.901 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.936 -5.327 3.440 1.00 0.00 H new ATOM 203 N LEU A 181 -1.652 -4.751 1.900 1.00 0.00 N ATOM 204 CA LEU A 181 -0.610 -5.337 1.001 1.00 0.00 C ATOM 205 C LEU A 181 0.399 -4.243 0.625 1.00 0.00 C ATOM 206 O LEU A 181 1.568 -4.524 0.460 1.00 0.00 O ATOM 207 CB LEU A 181 -1.356 -5.853 -0.237 1.00 0.00 C ATOM 208 CG LEU A 181 -0.413 -6.682 -1.118 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.376 -8.131 -0.623 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.915 -6.654 -2.565 1.00 0.00 C ATOM 0 H LEU A 181 -2.568 -4.624 1.469 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.056 -6.147 1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.207 -6.461 0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.753 -5.013 -0.807 1.00 0.00 H new ATOM 0 HG LEU A 181 0.590 -6.259 -1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 181 0.296 -8.714 -1.253 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.019 -8.155 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.378 -8.557 -0.670 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.247 -7.242 -3.193 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.919 -7.075 -2.610 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.937 -5.625 -2.923 1.00 0.00 H new ATOM 222 N LEU A 182 -0.047 -3.005 0.496 1.00 0.00 N ATOM 223 CA LEU A 182 0.880 -1.879 0.139 1.00 0.00 C ATOM 224 C LEU A 182 2.052 -1.832 1.126 1.00 0.00 C ATOM 225 O LEU A 182 3.189 -1.706 0.719 1.00 0.00 O ATOM 226 CB LEU A 182 0.053 -0.584 0.241 1.00 0.00 C ATOM 227 CG LEU A 182 0.325 0.348 -0.948 1.00 0.00 C ATOM 228 CD1 LEU A 182 1.813 0.702 -1.013 1.00 0.00 C ATOM 229 CD2 LEU A 182 -0.100 -0.325 -2.257 1.00 0.00 C ATOM 0 H LEU A 182 -1.021 -2.730 0.625 1.00 0.00 H new ATOM 0 HA LEU A 182 1.292 -2.008 -0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -1.008 -0.830 0.277 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.293 -0.069 1.171 1.00 0.00 H new ATOM 0 HG LEU A 182 -0.254 1.261 -0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.993 1.363 -1.860 1.00 0.00 H new ATOM 0 HD12 LEU A 182 2.108 1.204 -0.092 1.00 0.00 H new ATOM 0 HD13 LEU A 182 2.399 -0.209 -1.133 1.00 0.00 H new ATOM 0 HD21 LEU A 182 0.098 0.346 -3.092 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.464 -1.248 -2.392 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -1.165 -0.553 -2.220 1.00 0.00 H new ATOM 241 N SER A 183 1.795 -1.945 2.412 1.00 0.00 N ATOM 242 CA SER A 183 2.920 -1.918 3.405 1.00 0.00 C ATOM 243 C SER A 183 3.818 -3.146 3.202 1.00 0.00 C ATOM 244 O SER A 183 5.021 -3.081 3.371 1.00 0.00 O ATOM 245 CB SER A 183 2.273 -1.937 4.793 1.00 0.00 C ATOM 246 OG SER A 183 3.245 -1.561 5.765 1.00 0.00 O ATOM 0 H SER A 183 0.863 -2.054 2.813 1.00 0.00 H new ATOM 0 HA SER A 183 3.545 -1.033 3.285 1.00 0.00 H new ATOM 0 HB2 SER A 183 1.426 -1.251 4.823 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.885 -2.932 5.014 1.00 0.00 H new ATOM 0 HG SER A 183 2.837 -1.570 6.656 1.00 0.00 H new ATOM 252 N CYS A 184 3.223 -4.253 2.829 1.00 0.00 N ATOM 253 CA CYS A 184 3.995 -5.514 2.590 1.00 0.00 C ATOM 254 C CYS A 184 4.781 -5.434 1.269 1.00 0.00 C ATOM 255 O CYS A 184 5.829 -6.040 1.148 1.00 0.00 O ATOM 256 CB CYS A 184 2.947 -6.630 2.524 1.00 0.00 C ATOM 257 SG CYS A 184 3.728 -8.219 2.898 1.00 0.00 S ATOM 0 H CYS A 184 2.218 -4.338 2.677 1.00 0.00 H new ATOM 0 HA CYS A 184 4.727 -5.690 3.378 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.145 -6.432 3.234 1.00 0.00 H new ATOM 0 HB3 CYS A 184 2.495 -6.660 1.533 1.00 0.00 H new ATOM 0 HG CYS A 184 2.837 -9.164 2.843 1.00 0.00 H new ATOM 263 N ILE A 185 4.291 -4.700 0.288 1.00 0.00 N ATOM 264 CA ILE A 185 5.015 -4.584 -1.025 1.00 0.00 C ATOM 265 C ILE A 185 5.936 -3.351 -1.072 1.00 0.00 C ATOM 266 O ILE A 185 6.709 -3.203 -2.001 1.00 0.00 O ATOM 267 CB ILE A 185 3.952 -4.509 -2.140 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.024 -3.302 -1.945 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.118 -5.794 -2.168 1.00 0.00 C ATOM 270 CD1 ILE A 185 2.687 -2.676 -3.301 1.00 0.00 C ATOM 0 H ILE A 185 3.418 -4.175 0.343 1.00 0.00 H new ATOM 0 HA ILE A 185 5.659 -5.453 -1.160 1.00 0.00 H new ATOM 0 HB ILE A 185 4.476 -4.394 -3.089 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.109 -3.614 -1.442 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.505 -2.563 -1.304 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.372 -5.726 -2.960 1.00 0.00 H new ATOM 0 HG22 ILE A 185 3.770 -6.647 -2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 185 2.618 -5.924 -1.208 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.028 -1.820 -3.153 1.00 0.00 H new ATOM 0 HD12 ILE A 185 3.605 -2.347 -3.788 1.00 0.00 H new ATOM 0 HD13 ILE A 185 2.188 -3.414 -3.929 1.00 0.00 H new ATOM 282 N THR A 186 5.874 -2.476 -0.094 1.00 0.00 N ATOM 283 CA THR A 186 6.755 -1.261 -0.096 1.00 0.00 C ATOM 284 C THR A 186 8.214 -1.674 0.169 1.00 0.00 C ATOM 285 O THR A 186 9.112 -1.233 -0.519 1.00 0.00 O ATOM 286 CB THR A 186 6.214 -0.339 1.012 1.00 0.00 C ATOM 287 OG1 THR A 186 4.947 0.180 0.622 1.00 0.00 O ATOM 288 CG2 THR A 186 7.173 0.834 1.250 1.00 0.00 C ATOM 0 H THR A 186 5.249 -2.551 0.709 1.00 0.00 H new ATOM 0 HA THR A 186 6.745 -0.746 -1.057 1.00 0.00 H new ATOM 0 HB THR A 186 6.119 -0.920 1.930 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.384 -0.549 0.287 1.00 0.00 H new ATOM 0 HG21 THR A 186 6.775 1.476 2.036 1.00 0.00 H new ATOM 0 HG22 THR A 186 8.148 0.451 1.552 1.00 0.00 H new ATOM 0 HG23 THR A 186 7.279 1.410 0.331 1.00 0.00 H new ATOM 296 N VAL A 187 8.453 -2.515 1.152 1.00 0.00 N ATOM 297 CA VAL A 187 9.859 -2.955 1.450 1.00 0.00 C ATOM 298 C VAL A 187 10.479 -3.683 0.234 1.00 0.00 C ATOM 299 O VAL A 187 11.560 -3.314 -0.184 1.00 0.00 O ATOM 300 CB VAL A 187 9.777 -3.874 2.683 1.00 0.00 C ATOM 301 CG1 VAL A 187 11.145 -4.508 2.960 1.00 0.00 C ATOM 302 CG2 VAL A 187 9.356 -3.058 3.911 1.00 0.00 C ATOM 0 H VAL A 187 7.738 -2.915 1.759 1.00 0.00 H new ATOM 0 HA VAL A 187 10.506 -2.102 1.652 1.00 0.00 H new ATOM 0 HB VAL A 187 9.044 -4.656 2.485 1.00 0.00 H new ATOM 0 HG11 VAL A 187 11.076 -5.156 3.834 1.00 0.00 H new ATOM 0 HG12 VAL A 187 11.455 -5.096 2.096 1.00 0.00 H new ATOM 0 HG13 VAL A 187 11.878 -3.724 3.147 1.00 0.00 H new ATOM 0 HG21 VAL A 187 9.299 -3.712 4.781 1.00 0.00 H new ATOM 0 HG22 VAL A 187 10.089 -2.273 4.095 1.00 0.00 H new ATOM 0 HG23 VAL A 187 8.380 -2.608 3.731 1.00 0.00 H new ATOM 312 N PRO A 188 9.799 -4.685 -0.305 1.00 0.00 N ATOM 313 CA PRO A 188 10.337 -5.437 -1.485 1.00 0.00 C ATOM 314 C PRO A 188 10.341 -4.615 -2.792 1.00 0.00 C ATOM 315 O PRO A 188 10.814 -5.100 -3.807 1.00 0.00 O ATOM 316 CB PRO A 188 9.404 -6.641 -1.605 1.00 0.00 C ATOM 317 CG PRO A 188 8.129 -6.201 -0.970 1.00 0.00 C ATOM 318 CD PRO A 188 8.493 -5.224 0.111 1.00 0.00 C ATOM 0 HA PRO A 188 11.383 -5.703 -1.336 1.00 0.00 H new ATOM 0 HB2 PRO A 188 9.251 -6.920 -2.647 1.00 0.00 H new ATOM 0 HB3 PRO A 188 9.817 -7.513 -1.099 1.00 0.00 H new ATOM 0 HG2 PRO A 188 7.472 -5.736 -1.705 1.00 0.00 H new ATOM 0 HG3 PRO A 188 7.590 -7.053 -0.555 1.00 0.00 H new ATOM 0 HD2 PRO A 188 7.747 -4.434 0.200 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.557 -5.713 1.083 1.00 0.00 H new ATOM 326 N VAL A 189 9.834 -3.399 -2.792 1.00 0.00 N ATOM 327 CA VAL A 189 9.827 -2.575 -4.052 1.00 0.00 C ATOM 328 C VAL A 189 11.252 -2.381 -4.602 1.00 0.00 C ATOM 329 O VAL A 189 11.438 -2.206 -5.794 1.00 0.00 O ATOM 330 CB VAL A 189 9.149 -1.238 -3.696 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.141 -0.258 -3.057 1.00 0.00 C ATOM 332 CG2 VAL A 189 8.572 -0.612 -4.971 1.00 0.00 C ATOM 0 H VAL A 189 9.426 -2.942 -1.976 1.00 0.00 H new ATOM 0 HA VAL A 189 9.277 -3.076 -4.849 1.00 0.00 H new ATOM 0 HB VAL A 189 8.356 -1.438 -2.975 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.629 0.674 -2.819 1.00 0.00 H new ATOM 0 HG12 VAL A 189 10.545 -0.694 -2.143 1.00 0.00 H new ATOM 0 HG13 VAL A 189 10.954 -0.057 -3.754 1.00 0.00 H new ATOM 0 HG21 VAL A 189 8.091 0.335 -4.726 1.00 0.00 H new ATOM 0 HG22 VAL A 189 9.376 -0.436 -5.686 1.00 0.00 H new ATOM 0 HG23 VAL A 189 7.839 -1.289 -5.409 1.00 0.00 H new ATOM 342 N SER A 190 12.250 -2.422 -3.750 1.00 0.00 N ATOM 343 CA SER A 190 13.667 -2.256 -4.214 1.00 0.00 C ATOM 344 C SER A 190 14.042 -3.429 -5.127 1.00 0.00 C ATOM 345 O SER A 190 14.672 -3.253 -6.155 1.00 0.00 O ATOM 346 CB SER A 190 14.534 -2.254 -2.950 1.00 0.00 C ATOM 347 OG SER A 190 14.006 -1.324 -2.009 1.00 0.00 O ATOM 0 H SER A 190 12.143 -2.564 -2.746 1.00 0.00 H new ATOM 0 HA SER A 190 13.808 -1.336 -4.781 1.00 0.00 H new ATOM 0 HB2 SER A 190 14.561 -3.253 -2.514 1.00 0.00 H new ATOM 0 HB3 SER A 190 15.561 -1.989 -3.202 1.00 0.00 H new ATOM 0 HG SER A 190 14.561 -1.326 -1.201 1.00 0.00 H new ATOM 353 N ALA A 191 13.637 -4.618 -4.750 1.00 0.00 N ATOM 354 CA ALA A 191 13.932 -5.840 -5.569 1.00 0.00 C ATOM 355 C ALA A 191 13.133 -5.805 -6.877 1.00 0.00 C ATOM 356 O ALA A 191 13.578 -6.301 -7.894 1.00 0.00 O ATOM 357 CB ALA A 191 13.509 -7.035 -4.709 1.00 0.00 C ATOM 0 H ALA A 191 13.107 -4.797 -3.897 1.00 0.00 H new ATOM 0 HA ALA A 191 14.986 -5.901 -5.839 1.00 0.00 H new ATOM 0 HB1 ALA A 191 13.700 -7.960 -5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.080 -7.035 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 191 12.446 -6.961 -4.481 1.00 0.00 H new ATOM 363 N ALA A 192 11.963 -5.217 -6.851 1.00 0.00 N ATOM 364 CA ALA A 192 11.116 -5.129 -8.084 1.00 0.00 C ATOM 365 C ALA A 192 11.670 -4.058 -9.041 1.00 0.00 C ATOM 366 O ALA A 192 11.593 -4.209 -10.245 1.00 0.00 O ATOM 367 CB ALA A 192 9.716 -4.746 -7.594 1.00 0.00 C ATOM 0 H ALA A 192 11.553 -4.789 -6.021 1.00 0.00 H new ATOM 0 HA ALA A 192 11.104 -6.069 -8.636 1.00 0.00 H new ATOM 0 HB1 ALA A 192 9.042 -4.664 -8.447 1.00 0.00 H new ATOM 0 HB2 ALA A 192 9.347 -5.512 -6.912 1.00 0.00 H new ATOM 0 HB3 ALA A 192 9.762 -3.789 -7.074 1.00 0.00 H new ATOM 373 N GLN A 193 12.223 -2.986 -8.514 1.00 0.00 N ATOM 374 CA GLN A 193 12.784 -1.900 -9.384 1.00 0.00 C ATOM 375 C GLN A 193 14.079 -2.358 -10.076 1.00 0.00 C ATOM 376 O GLN A 193 14.279 -2.091 -11.246 1.00 0.00 O ATOM 377 CB GLN A 193 13.060 -0.720 -8.445 1.00 0.00 C ATOM 378 CG GLN A 193 13.286 0.555 -9.266 1.00 0.00 C ATOM 379 CD GLN A 193 14.554 1.263 -8.778 1.00 0.00 C ATOM 380 OE1 GLN A 193 15.574 1.222 -9.437 1.00 0.00 O ATOM 381 NE2 GLN A 193 14.535 1.912 -7.646 1.00 0.00 N ATOM 0 H GLN A 193 12.309 -2.817 -7.512 1.00 0.00 H new ATOM 0 HA GLN A 193 12.090 -1.630 -10.180 1.00 0.00 H new ATOM 0 HB2 GLN A 193 12.220 -0.581 -7.764 1.00 0.00 H new ATOM 0 HB3 GLN A 193 13.937 -0.929 -7.832 1.00 0.00 H new ATOM 0 HG2 GLN A 193 13.380 0.307 -10.323 1.00 0.00 H new ATOM 0 HG3 GLN A 193 12.427 1.219 -9.170 1.00 0.00 H new ATOM 0 HE21 GLN A 193 13.679 1.947 -7.092 1.00 0.00 H new ATOM 0 HE22 GLN A 193 15.376 2.385 -7.315 1.00 0.00 H new ATOM 390 N VAL A 194 14.953 -3.040 -9.367 1.00 0.00 N ATOM 391 CA VAL A 194 16.237 -3.514 -9.988 1.00 0.00 C ATOM 392 C VAL A 194 15.975 -4.568 -11.078 1.00 0.00 C ATOM 393 O VAL A 194 16.665 -4.614 -12.079 1.00 0.00 O ATOM 394 CB VAL A 194 17.102 -4.079 -8.842 1.00 0.00 C ATOM 395 CG1 VAL A 194 16.410 -5.251 -8.135 1.00 0.00 C ATOM 396 CG2 VAL A 194 18.433 -4.568 -9.411 1.00 0.00 C ATOM 0 H VAL A 194 14.833 -3.289 -8.385 1.00 0.00 H new ATOM 0 HA VAL A 194 16.754 -2.694 -10.487 1.00 0.00 H new ATOM 0 HB VAL A 194 17.258 -3.282 -8.116 1.00 0.00 H new ATOM 0 HG11 VAL A 194 17.050 -5.622 -7.334 1.00 0.00 H new ATOM 0 HG12 VAL A 194 15.462 -4.914 -7.715 1.00 0.00 H new ATOM 0 HG13 VAL A 194 16.226 -6.051 -8.852 1.00 0.00 H new ATOM 0 HG21 VAL A 194 19.048 -4.968 -8.605 1.00 0.00 H new ATOM 0 HG22 VAL A 194 18.248 -5.349 -10.149 1.00 0.00 H new ATOM 0 HG23 VAL A 194 18.953 -3.736 -9.886 1.00 0.00 H new ATOM 406 N LYS A 195 14.985 -5.399 -10.879 1.00 0.00 N ATOM 407 CA LYS A 195 14.647 -6.460 -11.882 1.00 0.00 C ATOM 408 C LYS A 195 13.942 -5.836 -13.100 1.00 0.00 C ATOM 409 O LYS A 195 12.925 -5.187 -12.916 1.00 0.00 O ATOM 410 CB LYS A 195 13.724 -7.437 -11.141 1.00 0.00 C ATOM 411 CG LYS A 195 13.439 -8.664 -12.016 1.00 0.00 C ATOM 412 CD LYS A 195 11.945 -9.007 -11.964 1.00 0.00 C ATOM 413 CE LYS A 195 11.710 -10.197 -11.024 1.00 0.00 C ATOM 414 NZ LYS A 195 11.846 -11.421 -11.869 1.00 0.00 N ATOM 415 OXT LYS A 195 14.436 -6.020 -14.199 1.00 0.00 O ATOM 0 H LYS A 195 14.386 -5.389 -10.053 1.00 0.00 H new ATOM 0 HA LYS A 195 15.533 -6.966 -12.265 1.00 0.00 H new ATOM 0 HB2 LYS A 195 14.188 -7.749 -10.205 1.00 0.00 H new ATOM 0 HB3 LYS A 195 12.789 -6.940 -10.883 1.00 0.00 H new ATOM 0 HG2 LYS A 195 13.740 -8.466 -13.045 1.00 0.00 H new ATOM 0 HG3 LYS A 195 14.028 -9.513 -11.670 1.00 0.00 H new ATOM 0 HD2 LYS A 195 11.377 -8.143 -11.619 1.00 0.00 H new ATOM 0 HD3 LYS A 195 11.584 -9.247 -12.964 1.00 0.00 H new ATOM 0 HE2 LYS A 195 12.436 -10.201 -10.211 1.00 0.00 H new ATOM 0 HE3 LYS A 195 10.721 -10.145 -10.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 11.696 -12.266 -11.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 11.138 -11.398 -12.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 12.799 -11.452 -12.284 1.00 0.00 H new TER 429 LYS A 195