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+ -120:sc= 0.0762 (180deg=-0.266) 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= 0.0584 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 91:sc= 1.25 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 -20.367 4.844 4.367 1.00 0.00 N ATOM 2 CA LYS A 1 -19.723 3.590 3.853 1.00 0.00 C ATOM 3 C LYS A 1 -19.067 3.835 2.482 1.00 0.00 C ATOM 4 O LYS A 1 -19.071 4.944 1.981 1.00 0.00 O ATOM 5 CB LYS A 1 -20.850 2.540 3.757 1.00 0.00 C ATOM 6 CG LYS A 1 -21.860 2.901 2.654 1.00 0.00 C ATOM 7 CD LYS A 1 -21.802 1.863 1.525 1.00 0.00 C ATOM 8 CE LYS A 1 -22.684 0.653 1.871 1.00 0.00 C ATOM 9 NZ LYS A 1 -23.987 0.879 1.175 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.934 5.110 5.274 1.00 0.00 H new ATOM 0 H2 LYS A 1 -20.229 5.612 3.679 1.00 0.00 H new ATOM 0 H3 LYS A 1 -21.385 4.681 4.504 1.00 0.00 H new ATOM 0 HA LYS A 1 -18.927 3.249 4.515 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.420 1.560 3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -21.365 2.468 4.715 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -22.866 2.941 3.071 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -21.639 3.893 2.259 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -22.138 2.312 0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -20.773 1.540 1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -22.220 -0.276 1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.827 0.570 2.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -24.629 0.086 1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -24.414 1.764 1.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -23.826 0.945 0.150 1.00 0.00 H new ATOM 22 N LYS A 2 -18.513 2.809 1.875 1.00 0.00 N ATOM 23 CA LYS A 2 -17.860 2.968 0.534 1.00 0.00 C ATOM 24 C LYS A 2 -18.443 1.958 -0.466 1.00 0.00 C ATOM 25 O LYS A 2 -19.006 0.949 -0.077 1.00 0.00 O ATOM 26 CB LYS A 2 -16.353 2.737 0.751 1.00 0.00 C ATOM 27 CG LYS A 2 -16.076 1.353 1.356 1.00 0.00 C ATOM 28 CD LYS A 2 -15.602 1.511 2.806 1.00 0.00 C ATOM 29 CE LYS A 2 -15.378 0.129 3.430 1.00 0.00 C ATOM 30 NZ LYS A 2 -14.962 0.384 4.843 1.00 0.00 N ATOM 0 H LYS A 2 -18.485 1.862 2.254 1.00 0.00 H new ATOM 0 HA LYS A 2 -18.038 3.959 0.117 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -15.829 2.831 -0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.957 3.509 1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.979 0.743 1.322 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -15.318 0.834 0.770 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.678 2.088 2.836 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.343 2.065 3.383 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.288 -0.470 3.392 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.610 -0.424 2.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.794 -0.522 5.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.088 0.948 4.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.714 0.904 5.338 1.00 0.00 H new ATOM 44 N GLY A 171 -18.314 2.228 -1.744 1.00 0.00 N ATOM 45 CA GLY A 171 -18.855 1.301 -2.787 1.00 0.00 C ATOM 46 C GLY A 171 -18.092 -0.026 -2.758 1.00 0.00 C ATOM 47 O GLY A 171 -18.600 -1.024 -2.279 1.00 0.00 O ATOM 0 H GLY A 171 -17.852 3.060 -2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -19.916 1.123 -2.612 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -18.767 1.759 -3.772 1.00 0.00 H new ATOM 51 N PHE A 172 -16.880 -0.039 -3.263 1.00 0.00 N ATOM 52 CA PHE A 172 -16.064 -1.295 -3.271 1.00 0.00 C ATOM 53 C PHE A 172 -15.052 -1.265 -2.113 1.00 0.00 C ATOM 54 O PHE A 172 -14.109 -0.495 -2.148 1.00 0.00 O ATOM 55 CB PHE A 172 -15.346 -1.308 -4.629 1.00 0.00 C ATOM 56 CG PHE A 172 -15.915 -2.401 -5.507 1.00 0.00 C ATOM 57 CD1 PHE A 172 -17.238 -2.323 -5.960 1.00 0.00 C ATOM 58 CD2 PHE A 172 -15.117 -3.494 -5.867 1.00 0.00 C ATOM 59 CE1 PHE A 172 -17.761 -3.336 -6.773 1.00 0.00 C ATOM 60 CE2 PHE A 172 -15.640 -4.507 -6.680 1.00 0.00 C ATOM 61 CZ PHE A 172 -16.962 -4.427 -7.132 1.00 0.00 C ATOM 0 H PHE A 172 -16.419 0.773 -3.673 1.00 0.00 H new ATOM 0 HA PHE A 172 -16.674 -2.188 -3.139 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -15.460 -0.341 -5.119 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -14.278 -1.467 -4.483 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -17.855 -1.481 -5.682 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -14.097 -3.556 -5.517 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -18.781 -3.275 -7.123 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -15.024 -5.349 -6.958 1.00 0.00 H new ATOM 0 HZ PHE A 172 -17.366 -5.208 -7.759 1.00 0.00 H new ATOM 71 N PRO A 173 -15.273 -2.100 -1.115 1.00 0.00 N ATOM 72 CA PRO A 173 -14.360 -2.160 0.063 1.00 0.00 C ATOM 73 C PRO A 173 -13.158 -3.088 -0.207 1.00 0.00 C ATOM 74 O PRO A 173 -12.851 -3.969 0.580 1.00 0.00 O ATOM 75 CB PRO A 173 -15.266 -2.706 1.166 1.00 0.00 C ATOM 76 CG PRO A 173 -16.346 -3.476 0.472 1.00 0.00 C ATOM 77 CD PRO A 173 -16.378 -3.060 -0.976 1.00 0.00 C ATOM 0 HA PRO A 173 -13.914 -1.198 0.317 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -14.707 -3.347 1.848 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.686 -1.896 1.762 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -16.160 -4.547 0.554 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -17.310 -3.283 0.942 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -16.244 -3.916 -1.637 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -17.333 -2.604 -1.236 1.00 0.00 H new ATOM 85 N PHE A 174 -12.473 -2.892 -1.310 1.00 0.00 N ATOM 86 CA PHE A 174 -11.289 -3.751 -1.637 1.00 0.00 C ATOM 87 C PHE A 174 -9.964 -3.009 -1.381 1.00 0.00 C ATOM 88 O PHE A 174 -8.900 -3.530 -1.662 1.00 0.00 O ATOM 89 CB PHE A 174 -11.448 -4.105 -3.119 1.00 0.00 C ATOM 90 CG PHE A 174 -12.443 -5.235 -3.261 1.00 0.00 C ATOM 91 CD1 PHE A 174 -13.816 -4.965 -3.268 1.00 0.00 C ATOM 92 CD2 PHE A 174 -11.989 -6.554 -3.381 1.00 0.00 C ATOM 93 CE1 PHE A 174 -14.735 -6.013 -3.396 1.00 0.00 C ATOM 94 CE2 PHE A 174 -12.908 -7.600 -3.508 1.00 0.00 C ATOM 95 CZ PHE A 174 -14.281 -7.331 -3.517 1.00 0.00 C ATOM 0 H PHE A 174 -12.684 -2.171 -2.000 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.253 -4.640 -1.008 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -11.788 -3.233 -3.678 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.486 -4.398 -3.540 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -14.167 -3.948 -3.175 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -10.929 -6.763 -3.375 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -15.795 -5.804 -3.401 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -12.557 -8.617 -3.599 1.00 0.00 H new ATOM 0 HZ PHE A 174 -14.990 -8.140 -3.617 1.00 0.00 H new ATOM 105 N SER A 175 -10.017 -1.808 -0.845 1.00 0.00 N ATOM 106 CA SER A 175 -8.766 -1.036 -0.563 1.00 0.00 C ATOM 107 C SER A 175 -8.106 -1.515 0.737 1.00 0.00 C ATOM 108 O SER A 175 -6.917 -1.351 0.918 1.00 0.00 O ATOM 109 CB SER A 175 -9.187 0.434 -0.454 1.00 0.00 C ATOM 110 OG SER A 175 -10.324 0.548 0.401 1.00 0.00 O ATOM 0 H SER A 175 -10.881 -1.329 -0.590 1.00 0.00 H new ATOM 0 HA SER A 175 -8.029 -1.178 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 175 -8.363 1.030 -0.061 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.422 0.829 -1.442 1.00 0.00 H new ATOM 0 HG SER A 175 -10.589 1.489 0.469 1.00 0.00 H new ATOM 116 N ILE A 176 -8.867 -2.105 1.629 1.00 0.00 N ATOM 117 CA ILE A 176 -8.300 -2.607 2.925 1.00 0.00 C ATOM 118 C ILE A 176 -7.159 -3.601 2.650 1.00 0.00 C ATOM 119 O ILE A 176 -6.087 -3.486 3.214 1.00 0.00 O ATOM 120 CB ILE A 176 -9.478 -3.276 3.656 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.405 -2.195 4.227 1.00 0.00 C ATOM 122 CG2 ILE A 176 -8.973 -4.161 4.803 1.00 0.00 C ATOM 123 CD1 ILE A 176 -11.863 -2.633 4.076 1.00 0.00 C ATOM 0 H ILE A 176 -9.868 -2.262 1.514 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.871 -1.809 3.531 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.020 -3.898 2.943 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -10.174 -2.023 5.278 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -10.243 -1.251 3.706 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -9.822 -4.624 5.306 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -8.320 -4.937 4.403 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.417 -3.551 5.516 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -12.518 -1.863 4.483 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -12.090 -2.783 3.021 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -12.021 -3.566 4.617 1.00 0.00 H new ATOM 135 N PHE A 177 -7.382 -4.559 1.780 1.00 0.00 N ATOM 136 CA PHE A 177 -6.316 -5.557 1.450 1.00 0.00 C ATOM 137 C PHE A 177 -5.254 -4.901 0.557 1.00 0.00 C ATOM 138 O PHE A 177 -4.097 -5.264 0.611 1.00 0.00 O ATOM 139 CB PHE A 177 -7.017 -6.703 0.710 1.00 0.00 C ATOM 140 CG PHE A 177 -7.729 -7.596 1.702 1.00 0.00 C ATOM 141 CD1 PHE A 177 -7.044 -8.657 2.307 1.00 0.00 C ATOM 142 CD2 PHE A 177 -9.075 -7.364 2.016 1.00 0.00 C ATOM 143 CE1 PHE A 177 -7.704 -9.484 3.225 1.00 0.00 C ATOM 144 CE2 PHE A 177 -9.733 -8.190 2.933 1.00 0.00 C ATOM 145 CZ PHE A 177 -9.048 -9.251 3.538 1.00 0.00 C ATOM 0 H PHE A 177 -8.262 -4.692 1.282 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.811 -5.924 2.343 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.731 -6.301 -0.008 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.287 -7.282 0.144 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -6.007 -8.838 2.066 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -9.605 -6.547 1.549 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -7.175 -10.302 3.692 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -10.770 -8.009 3.175 1.00 0.00 H new ATOM 0 HZ PHE A 177 -9.557 -9.889 4.246 1.00 0.00 H new ATOM 155 N LEU A 178 -5.638 -3.934 -0.251 1.00 0.00 N ATOM 156 CA LEU A 178 -4.654 -3.241 -1.143 1.00 0.00 C ATOM 157 C LEU A 178 -3.716 -2.400 -0.281 1.00 0.00 C ATOM 158 O LEU A 178 -2.520 -2.390 -0.488 1.00 0.00 O ATOM 159 CB LEU A 178 -5.472 -2.352 -2.090 1.00 0.00 C ATOM 160 CG LEU A 178 -5.898 -3.151 -3.327 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.888 -2.327 -4.156 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.668 -3.470 -4.184 1.00 0.00 C ATOM 0 H LEU A 178 -6.597 -3.596 -0.329 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.048 -3.944 -1.715 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.353 -1.970 -1.573 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.880 -1.488 -2.392 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.371 -4.079 -3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -7.189 -2.897 -5.035 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.767 -2.099 -3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.413 -1.398 -4.471 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -4.974 -4.038 -5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.194 -2.541 -4.500 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -3.960 -4.058 -3.600 1.00 0.00 H new ATOM 174 N LEU A 179 -4.263 -1.716 0.689 1.00 0.00 N ATOM 175 CA LEU A 179 -3.429 -0.876 1.602 1.00 0.00 C ATOM 176 C LEU A 179 -2.596 -1.814 2.480 1.00 0.00 C ATOM 177 O LEU A 179 -1.417 -1.585 2.680 1.00 0.00 O ATOM 178 CB LEU A 179 -4.412 -0.044 2.444 1.00 0.00 C ATOM 179 CG LEU A 179 -4.628 1.350 1.831 1.00 0.00 C ATOM 180 CD1 LEU A 179 -3.322 2.150 1.862 1.00 0.00 C ATOM 181 CD2 LEU A 179 -5.113 1.227 0.380 1.00 0.00 C ATOM 0 H LEU A 179 -5.263 -1.703 0.891 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.747 -0.214 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.367 -0.565 2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.029 0.058 3.460 1.00 0.00 H new ATOM 0 HG LEU A 179 -5.385 1.869 2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -3.488 3.135 1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -2.988 2.262 2.894 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -2.559 1.623 1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -5.261 2.222 -0.040 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -4.368 0.692 -0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -6.055 0.679 0.356 1.00 0.00 H new ATOM 193 N ALA A 180 -3.196 -2.874 2.984 1.00 0.00 N ATOM 194 CA ALA A 180 -2.438 -3.847 3.831 1.00 0.00 C ATOM 195 C ALA A 180 -1.318 -4.457 2.976 1.00 0.00 C ATOM 196 O ALA A 180 -0.180 -4.536 3.404 1.00 0.00 O ATOM 197 CB ALA A 180 -3.449 -4.919 4.257 1.00 0.00 C ATOM 0 H ALA A 180 -4.180 -3.103 2.842 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.985 -3.384 4.708 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -2.951 -5.661 4.881 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.257 -4.453 4.822 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.858 -5.405 3.372 1.00 0.00 H new ATOM 203 N LEU A 181 -1.639 -4.868 1.764 1.00 0.00 N ATOM 204 CA LEU A 181 -0.596 -5.456 0.862 1.00 0.00 C ATOM 205 C LEU A 181 0.423 -4.372 0.482 1.00 0.00 C ATOM 206 O LEU A 181 1.604 -4.653 0.389 1.00 0.00 O ATOM 207 CB LEU A 181 -1.335 -5.969 -0.380 1.00 0.00 C ATOM 208 CG LEU A 181 -0.433 -6.932 -1.163 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.606 -8.356 -0.628 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.819 -6.896 -2.644 1.00 0.00 C ATOM 0 H LEU A 181 -2.577 -4.820 1.365 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.051 -6.266 1.346 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.253 -6.476 -0.084 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.624 -5.131 -1.014 1.00 0.00 H new ATOM 0 HG LEU A 181 0.607 -6.628 -1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 181 0.037 -9.036 -1.188 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.333 -8.384 0.427 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.645 -8.664 -0.742 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.180 -7.579 -3.203 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.860 -7.199 -2.756 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.692 -5.884 -3.029 1.00 0.00 H new ATOM 222 N LEU A 182 -0.018 -3.144 0.274 1.00 0.00 N ATOM 223 CA LEU A 182 0.938 -2.049 -0.087 1.00 0.00 C ATOM 224 C LEU A 182 1.953 -1.869 1.049 1.00 0.00 C ATOM 225 O LEU A 182 3.120 -1.667 0.792 1.00 0.00 O ATOM 226 CB LEU A 182 0.100 -0.779 -0.285 1.00 0.00 C ATOM 227 CG LEU A 182 0.970 0.329 -0.895 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.250 0.958 -2.090 1.00 0.00 C ATOM 229 CD2 LEU A 182 1.239 1.408 0.157 1.00 0.00 C ATOM 0 H LEU A 182 -0.995 -2.860 0.340 1.00 0.00 H new ATOM 0 HA LEU A 182 1.495 -2.277 -0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.747 -0.990 -0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.308 -0.449 0.670 1.00 0.00 H new ATOM 0 HG LEU A 182 1.914 -0.103 -1.228 1.00 0.00 H new ATOM 0 HD11 LEU A 182 0.873 1.743 -2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.060 0.194 -2.844 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.697 1.385 -1.760 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.857 2.194 -0.278 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.293 1.834 0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.759 0.966 1.007 1.00 0.00 H new ATOM 241 N SER A 183 1.532 -1.952 2.294 1.00 0.00 N ATOM 242 CA SER A 183 2.500 -1.796 3.433 1.00 0.00 C ATOM 243 C SER A 183 3.549 -2.917 3.381 1.00 0.00 C ATOM 244 O SER A 183 4.707 -2.714 3.696 1.00 0.00 O ATOM 245 CB SER A 183 1.666 -1.893 4.715 1.00 0.00 C ATOM 246 OG SER A 183 2.456 -1.469 5.822 1.00 0.00 O ATOM 0 H SER A 183 0.564 -2.120 2.569 1.00 0.00 H new ATOM 0 HA SER A 183 3.035 -0.847 3.386 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.774 -1.272 4.631 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.328 -2.918 4.866 1.00 0.00 H new ATOM 0 HG SER A 183 1.926 -1.528 6.644 1.00 0.00 H new ATOM 252 N CYS A 184 3.133 -4.091 2.974 1.00 0.00 N ATOM 253 CA CYS A 184 4.063 -5.259 2.873 1.00 0.00 C ATOM 254 C CYS A 184 4.965 -5.136 1.632 1.00 0.00 C ATOM 255 O CYS A 184 6.098 -5.575 1.658 1.00 0.00 O ATOM 256 CB CYS A 184 3.160 -6.493 2.768 1.00 0.00 C ATOM 257 SG CYS A 184 2.491 -6.891 4.402 1.00 0.00 S ATOM 0 H CYS A 184 2.171 -4.293 2.703 1.00 0.00 H new ATOM 0 HA CYS A 184 4.729 -5.318 3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.347 -6.304 2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.726 -7.339 2.379 1.00 0.00 H new ATOM 0 HG CYS A 184 1.723 -7.936 4.314 1.00 0.00 H new ATOM 263 N ILE A 185 4.478 -4.551 0.554 1.00 0.00 N ATOM 264 CA ILE A 185 5.317 -4.405 -0.688 1.00 0.00 C ATOM 265 C ILE A 185 6.053 -3.053 -0.741 1.00 0.00 C ATOM 266 O ILE A 185 6.889 -2.843 -1.603 1.00 0.00 O ATOM 267 CB ILE A 185 4.373 -4.562 -1.898 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.327 -3.438 -1.932 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.659 -5.916 -1.845 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.584 -2.525 -3.136 1.00 0.00 C ATOM 0 H ILE A 185 3.535 -4.169 0.482 1.00 0.00 H new ATOM 0 HA ILE A 185 6.095 -5.169 -0.695 1.00 0.00 H new ATOM 0 HB ILE A 185 4.980 -4.505 -2.802 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.325 -3.863 -1.994 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.372 -2.859 -1.009 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.997 -6.012 -2.705 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.397 -6.718 -1.864 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.074 -5.983 -0.928 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.839 -1.730 -3.155 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.579 -2.088 -3.055 1.00 0.00 H new ATOM 0 HD13 ILE A 185 3.517 -3.107 -4.055 1.00 0.00 H new ATOM 282 N THR A 186 5.764 -2.144 0.161 1.00 0.00 N ATOM 283 CA THR A 186 6.455 -0.814 0.152 1.00 0.00 C ATOM 284 C THR A 186 7.797 -0.904 0.899 1.00 0.00 C ATOM 285 O THR A 186 8.779 -0.350 0.447 1.00 0.00 O ATOM 286 CB THR A 186 5.484 0.169 0.830 1.00 0.00 C ATOM 287 OG1 THR A 186 4.386 0.412 -0.040 1.00 0.00 O ATOM 288 CG2 THR A 186 6.175 1.504 1.133 1.00 0.00 C ATOM 0 H THR A 186 5.077 -2.266 0.905 1.00 0.00 H new ATOM 0 HA THR A 186 6.693 -0.481 -0.858 1.00 0.00 H new ATOM 0 HB THR A 186 5.145 -0.273 1.767 1.00 0.00 H new ATOM 0 HG1 THR A 186 3.670 -0.230 0.149 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.467 2.180 1.612 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.020 1.333 1.799 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.530 1.949 0.204 1.00 0.00 H new ATOM 296 N VAL A 187 7.855 -1.585 2.024 1.00 0.00 N ATOM 297 CA VAL A 187 9.158 -1.685 2.770 1.00 0.00 C ATOM 298 C VAL A 187 10.257 -2.431 1.973 1.00 0.00 C ATOM 299 O VAL A 187 11.402 -2.030 2.071 1.00 0.00 O ATOM 300 CB VAL A 187 8.889 -2.338 4.144 1.00 0.00 C ATOM 301 CG1 VAL A 187 7.945 -1.452 4.962 1.00 0.00 C ATOM 302 CG2 VAL A 187 8.265 -3.733 4.014 1.00 0.00 C ATOM 0 H VAL A 187 7.068 -2.070 2.454 1.00 0.00 H new ATOM 0 HA VAL A 187 9.554 -0.680 2.915 1.00 0.00 H new ATOM 0 HB VAL A 187 9.852 -2.442 4.643 1.00 0.00 H new ATOM 0 HG11 VAL A 187 7.758 -1.916 5.930 1.00 0.00 H new ATOM 0 HG12 VAL A 187 8.402 -0.474 5.111 1.00 0.00 H new ATOM 0 HG13 VAL A 187 7.002 -1.334 4.428 1.00 0.00 H new ATOM 0 HG21 VAL A 187 8.095 -4.150 5.007 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.315 -3.659 3.484 1.00 0.00 H new ATOM 0 HG23 VAL A 187 8.940 -4.383 3.458 1.00 0.00 H new ATOM 312 N PRO A 188 9.931 -3.469 1.207 1.00 0.00 N ATOM 313 CA PRO A 188 10.990 -4.186 0.431 1.00 0.00 C ATOM 314 C PRO A 188 11.477 -3.370 -0.783 1.00 0.00 C ATOM 315 O PRO A 188 12.474 -3.721 -1.392 1.00 0.00 O ATOM 316 CB PRO A 188 10.306 -5.472 -0.026 1.00 0.00 C ATOM 317 CG PRO A 188 8.851 -5.149 -0.053 1.00 0.00 C ATOM 318 CD PRO A 188 8.612 -4.080 0.978 1.00 0.00 C ATOM 0 HA PRO A 188 11.881 -4.362 1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 188 10.660 -5.779 -1.010 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.515 -6.294 0.658 1.00 0.00 H new ATOM 0 HG2 PRO A 188 8.552 -4.803 -1.042 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.256 -6.035 0.167 1.00 0.00 H new ATOM 0 HD2 PRO A 188 7.892 -3.343 0.622 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.208 -4.502 1.898 1.00 0.00 H new ATOM 326 N VAL A 189 10.798 -2.299 -1.141 1.00 0.00 N ATOM 327 CA VAL A 189 11.235 -1.473 -2.318 1.00 0.00 C ATOM 328 C VAL A 189 12.650 -0.908 -2.104 1.00 0.00 C ATOM 329 O VAL A 189 13.379 -0.697 -3.056 1.00 0.00 O ATOM 330 CB VAL A 189 10.177 -0.365 -2.496 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.490 0.864 -1.629 1.00 0.00 C ATOM 332 CG2 VAL A 189 10.138 0.059 -3.967 1.00 0.00 C ATOM 0 H VAL A 189 9.960 -1.962 -0.668 1.00 0.00 H new ATOM 0 HA VAL A 189 11.299 -2.075 -3.224 1.00 0.00 H new ATOM 0 HB VAL A 189 9.213 -0.765 -2.183 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.722 1.622 -1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 189 10.508 0.573 -0.579 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.462 1.270 -1.910 1.00 0.00 H new ATOM 0 HG21 VAL A 189 9.392 0.842 -4.100 1.00 0.00 H new ATOM 0 HG22 VAL A 189 11.117 0.436 -4.263 1.00 0.00 H new ATOM 0 HG23 VAL A 189 9.877 -0.799 -4.586 1.00 0.00 H new ATOM 342 N SER A 190 13.036 -0.676 -0.870 1.00 0.00 N ATOM 343 CA SER A 190 14.407 -0.135 -0.579 1.00 0.00 C ATOM 344 C SER A 190 15.471 -1.114 -1.093 1.00 0.00 C ATOM 345 O SER A 190 16.470 -0.717 -1.664 1.00 0.00 O ATOM 346 CB SER A 190 14.489 0.008 0.944 1.00 0.00 C ATOM 347 OG SER A 190 13.540 0.978 1.376 1.00 0.00 O ATOM 0 H SER A 190 12.457 -0.839 -0.046 1.00 0.00 H new ATOM 0 HA SER A 190 14.582 0.822 -1.071 1.00 0.00 H new ATOM 0 HB2 SER A 190 14.290 -0.951 1.422 1.00 0.00 H new ATOM 0 HB3 SER A 190 15.494 0.309 1.239 1.00 0.00 H new ATOM 0 HG SER A 190 13.588 1.071 2.350 1.00 0.00 H new ATOM 353 N ALA A 191 15.239 -2.389 -0.899 1.00 0.00 N ATOM 354 CA ALA A 191 16.203 -3.435 -1.374 1.00 0.00 C ATOM 355 C ALA A 191 16.238 -3.454 -2.909 1.00 0.00 C ATOM 356 O ALA A 191 17.252 -3.760 -3.506 1.00 0.00 O ATOM 357 CB ALA A 191 15.683 -4.765 -0.819 1.00 0.00 C ATOM 0 H ALA A 191 14.413 -2.756 -0.426 1.00 0.00 H new ATOM 0 HA ALA A 191 17.220 -3.241 -1.034 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.345 -5.573 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 191 15.655 -4.719 0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.679 -4.951 -1.200 1.00 0.00 H new ATOM 363 N ALA A 192 15.138 -3.119 -3.539 1.00 0.00 N ATOM 364 CA ALA A 192 15.076 -3.096 -5.035 1.00 0.00 C ATOM 365 C ALA A 192 15.899 -1.917 -5.583 1.00 0.00 C ATOM 366 O ALA A 192 16.405 -1.987 -6.687 1.00 0.00 O ATOM 367 CB ALA A 192 13.594 -2.934 -5.388 1.00 0.00 C ATOM 0 H ALA A 192 14.269 -2.857 -3.074 1.00 0.00 H new ATOM 0 HA ALA A 192 15.491 -4.004 -5.472 1.00 0.00 H new ATOM 0 HB1 ALA A 192 13.479 -2.910 -6.472 1.00 0.00 H new ATOM 0 HB2 ALA A 192 13.029 -3.773 -4.982 1.00 0.00 H new ATOM 0 HB3 ALA A 192 13.218 -2.004 -4.962 1.00 0.00 H new ATOM 373 N GLN A 193 16.040 -0.846 -4.830 1.00 0.00 N ATOM 374 CA GLN A 193 16.837 0.327 -5.314 1.00 0.00 C ATOM 375 C GLN A 193 18.313 0.179 -4.909 1.00 0.00 C ATOM 376 O GLN A 193 19.191 0.610 -5.630 1.00 0.00 O ATOM 377 CB GLN A 193 16.210 1.568 -4.663 1.00 0.00 C ATOM 378 CG GLN A 193 16.396 2.772 -5.594 1.00 0.00 C ATOM 379 CD GLN A 193 15.532 3.947 -5.126 1.00 0.00 C ATOM 380 OE1 GLN A 193 16.043 4.927 -4.622 1.00 0.00 O ATOM 381 NE2 GLN A 193 14.233 3.897 -5.270 1.00 0.00 N ATOM 0 H GLN A 193 15.636 -0.736 -3.900 1.00 0.00 H new ATOM 0 HA GLN A 193 16.816 0.403 -6.401 1.00 0.00 H new ATOM 0 HB2 GLN A 193 15.150 1.399 -4.475 1.00 0.00 H new ATOM 0 HB3 GLN A 193 16.678 1.763 -3.698 1.00 0.00 H new ATOM 0 HG2 GLN A 193 17.445 3.068 -5.611 1.00 0.00 H new ATOM 0 HG3 GLN A 193 16.126 2.497 -6.613 1.00 0.00 H new ATOM 0 HE21 GLN A 193 13.798 3.077 -5.692 1.00 0.00 H new ATOM 0 HE22 GLN A 193 13.655 4.678 -4.960 1.00 0.00 H new ATOM 390 N VAL A 194 18.593 -0.423 -3.771 1.00 0.00 N ATOM 391 CA VAL A 194 20.023 -0.594 -3.333 1.00 0.00 C ATOM 392 C VAL A 194 20.711 -1.776 -4.045 1.00 0.00 C ATOM 393 O VAL A 194 21.883 -2.020 -3.822 1.00 0.00 O ATOM 394 CB VAL A 194 20.015 -0.807 -1.806 1.00 0.00 C ATOM 395 CG1 VAL A 194 19.397 0.406 -1.102 1.00 0.00 C ATOM 396 CG2 VAL A 194 19.229 -2.070 -1.432 1.00 0.00 C ATOM 0 H VAL A 194 17.897 -0.802 -3.129 1.00 0.00 H new ATOM 0 HA VAL A 194 20.595 0.295 -3.600 1.00 0.00 H new ATOM 0 HB VAL A 194 21.048 -0.928 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 194 19.398 0.241 -0.025 1.00 0.00 H new ATOM 0 HG12 VAL A 194 19.980 1.297 -1.333 1.00 0.00 H new ATOM 0 HG13 VAL A 194 18.372 0.544 -1.447 1.00 0.00 H new ATOM 0 HG21 VAL A 194 19.239 -2.197 -0.350 1.00 0.00 H new ATOM 0 HG22 VAL A 194 18.200 -1.973 -1.777 1.00 0.00 H new ATOM 0 HG23 VAL A 194 19.690 -2.938 -1.904 1.00 0.00 H new ATOM 406 N LYS A 195 20.010 -2.502 -4.888 1.00 0.00 N ATOM 407 CA LYS A 195 20.636 -3.658 -5.607 1.00 0.00 C ATOM 408 C LYS A 195 21.502 -3.159 -6.777 1.00 0.00 C ATOM 409 O LYS A 195 22.617 -3.638 -6.904 1.00 0.00 O ATOM 410 CB LYS A 195 19.466 -4.510 -6.117 1.00 0.00 C ATOM 411 CG LYS A 195 19.953 -5.930 -6.426 1.00 0.00 C ATOM 412 CD LYS A 195 18.853 -6.707 -7.157 1.00 0.00 C ATOM 413 CE LYS A 195 19.200 -6.821 -8.646 1.00 0.00 C ATOM 414 NZ LYS A 195 18.233 -7.812 -9.209 1.00 0.00 N ATOM 415 OXT LYS A 195 21.041 -2.308 -7.526 1.00 0.00 O ATOM 0 H LYS A 195 19.027 -2.341 -5.109 1.00 0.00 H new ATOM 0 HA LYS A 195 21.293 -4.233 -4.955 1.00 0.00 H new ATOM 0 HB2 LYS A 195 18.674 -4.542 -5.368 1.00 0.00 H new ATOM 0 HB3 LYS A 195 19.039 -4.059 -7.013 1.00 0.00 H new ATOM 0 HG2 LYS A 195 20.853 -5.890 -7.040 1.00 0.00 H new ATOM 0 HG3 LYS A 195 20.220 -6.442 -5.502 1.00 0.00 H new ATOM 0 HD2 LYS A 195 18.746 -7.701 -6.722 1.00 0.00 H new ATOM 0 HD3 LYS A 195 17.895 -6.201 -7.035 1.00 0.00 H new ATOM 0 HE2 LYS A 195 19.108 -5.856 -9.145 1.00 0.00 H new ATOM 0 HE3 LYS A 195 20.228 -7.155 -8.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 18.416 -7.937 -10.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 18.348 -8.724 -8.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 17.262 -7.466 -9.072 1.00 0.00 H new TER 429 LYS A 195