USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -171:sc= -0.901 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 115:sc= 0.249 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.837 0.105 -3.460 1.00 0.00 N ATOM 131 CA ILE A 10 -11.782 1.164 -3.519 1.00 0.00 C ATOM 132 C ILE A 10 -10.623 0.811 -2.572 1.00 0.00 C ATOM 133 O ILE A 10 -9.474 1.010 -2.917 1.00 0.00 O ATOM 134 CB ILE A 10 -12.504 2.481 -3.174 1.00 0.00 C ATOM 135 CG1 ILE A 10 -11.717 3.680 -3.723 1.00 0.00 C ATOM 136 CG2 ILE A 10 -12.768 2.651 -1.671 1.00 0.00 C ATOM 137 CD1 ILE A 10 -10.439 3.964 -2.922 1.00 0.00 C ATOM 0 HA ILE A 10 -11.314 1.256 -4.499 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.481 2.436 -3.654 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.455 3.492 -4.764 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.354 4.565 -3.710 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.279 3.598 -1.496 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.393 1.831 -1.316 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.821 2.645 -1.132 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.922 4.821 -3.353 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -10.700 4.181 -1.886 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.786 3.092 -2.957 1.00 0.00 H new ATOM 149 N SER A 11 -10.903 0.284 -1.400 1.00 0.00 N ATOM 150 CA SER A 11 -9.815 -0.090 -0.441 1.00 0.00 C ATOM 151 C SER A 11 -9.021 -1.276 -1.002 1.00 0.00 C ATOM 152 O SER A 11 -7.808 -1.295 -0.902 1.00 0.00 O ATOM 153 CB SER A 11 -10.488 -0.441 0.887 1.00 0.00 C ATOM 154 OG SER A 11 -10.685 0.760 1.624 1.00 0.00 O ATOM 0 H SER A 11 -11.848 0.096 -1.066 1.00 0.00 H new ATOM 0 HA SER A 11 -9.110 0.728 -0.291 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.442 -0.937 0.709 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.868 -1.136 1.454 1.00 0.00 H new ATOM 0 HG SER A 11 -11.118 0.552 2.478 1.00 0.00 H new ATOM 160 N ARG A 12 -9.692 -2.238 -1.595 1.00 0.00 N ATOM 161 CA ARG A 12 -8.998 -3.429 -2.186 1.00 0.00 C ATOM 162 C ARG A 12 -8.057 -2.990 -3.326 1.00 0.00 C ATOM 163 O ARG A 12 -7.099 -3.680 -3.625 1.00 0.00 O ATOM 164 CB ARG A 12 -10.121 -4.330 -2.720 1.00 0.00 C ATOM 165 CG ARG A 12 -9.622 -5.770 -2.888 1.00 0.00 C ATOM 166 CD ARG A 12 -10.811 -6.739 -2.903 1.00 0.00 C ATOM 167 NE ARG A 12 -11.339 -6.754 -4.303 1.00 0.00 N ATOM 168 CZ ARG A 12 -12.410 -7.451 -4.588 1.00 0.00 C ATOM 169 NH1 ARG A 12 -13.590 -6.977 -4.271 1.00 0.00 N ATOM 170 NH2 ARG A 12 -12.288 -8.610 -5.185 1.00 0.00 N ATOM 0 H ARG A 12 -10.707 -2.248 -1.696 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.381 -3.949 -1.453 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -10.968 -4.310 -2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -10.477 -3.949 -3.677 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.056 -5.862 -3.815 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.944 -6.026 -2.074 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.500 -7.738 -2.597 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -11.581 -6.416 -2.203 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.866 -6.222 -5.034 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -13.668 -6.072 -3.806 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -14.430 -7.513 -4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.362 -8.965 -5.425 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -13.119 -9.158 -5.410 1.00 0.00 H new ATOM 184 N PHE A 13 -8.327 -1.862 -3.949 1.00 0.00 N ATOM 185 CA PHE A 13 -7.478 -1.345 -5.065 1.00 0.00 C ATOM 186 C PHE A 13 -6.465 -0.312 -4.533 1.00 0.00 C ATOM 187 O PHE A 13 -5.333 -0.296 -4.983 1.00 0.00 O ATOM 188 CB PHE A 13 -8.505 -0.812 -6.089 1.00 0.00 C ATOM 189 CG PHE A 13 -8.233 0.592 -6.590 1.00 0.00 C ATOM 190 CD1 PHE A 13 -8.762 1.695 -5.908 1.00 0.00 C ATOM 191 CD2 PHE A 13 -7.457 0.790 -7.737 1.00 0.00 C ATOM 192 CE1 PHE A 13 -8.517 2.992 -6.371 1.00 0.00 C ATOM 193 CE2 PHE A 13 -7.211 2.088 -8.201 1.00 0.00 C ATOM 194 CZ PHE A 13 -7.741 3.189 -7.518 1.00 0.00 C ATOM 0 H PHE A 13 -9.123 -1.266 -3.720 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.839 -2.088 -5.542 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.530 -1.489 -6.943 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.496 -0.835 -5.635 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.361 1.544 -5.022 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.048 -0.059 -8.265 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.927 3.841 -5.843 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.612 2.240 -9.087 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.551 4.190 -7.876 1.00 0.00 H new ATOM 204 N ARG A 14 -6.845 0.531 -3.591 1.00 0.00 N ATOM 205 CA ARG A 14 -5.887 1.545 -3.043 1.00 0.00 C ATOM 206 C ARG A 14 -4.766 0.865 -2.241 1.00 0.00 C ATOM 207 O ARG A 14 -3.655 1.358 -2.236 1.00 0.00 O ATOM 208 CB ARG A 14 -6.707 2.535 -2.196 1.00 0.00 C ATOM 209 CG ARG A 14 -7.038 1.969 -0.810 1.00 0.00 C ATOM 210 CD ARG A 14 -7.962 2.935 -0.059 1.00 0.00 C ATOM 211 NE ARG A 14 -7.086 3.650 0.916 1.00 0.00 N ATOM 212 CZ ARG A 14 -6.310 4.625 0.522 1.00 0.00 C ATOM 213 NH1 ARG A 14 -6.832 5.795 0.257 1.00 0.00 N ATOM 214 NH2 ARG A 14 -5.024 4.418 0.393 1.00 0.00 N ATOM 0 H ARG A 14 -7.779 0.557 -3.181 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.384 2.085 -3.845 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.149 3.465 -2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.632 2.779 -2.718 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.519 0.996 -0.910 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.121 1.814 -0.242 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.438 3.635 -0.745 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.760 2.397 0.452 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.093 3.375 1.898 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.837 5.940 0.359 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.234 6.562 -0.051 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.632 3.499 0.600 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.414 5.175 0.086 1.00 0.00 H new ATOM 228 N ARG A 15 -5.036 -0.244 -1.582 1.00 0.00 N ATOM 229 CA ARG A 15 -3.975 -0.951 -0.792 1.00 0.00 C ATOM 230 C ARG A 15 -2.904 -1.479 -1.758 1.00 0.00 C ATOM 231 O ARG A 15 -1.725 -1.410 -1.460 1.00 0.00 O ATOM 232 CB ARG A 15 -4.674 -2.100 -0.052 1.00 0.00 C ATOM 233 CG ARG A 15 -3.824 -2.554 1.139 1.00 0.00 C ATOM 234 CD ARG A 15 -4.083 -1.647 2.349 1.00 0.00 C ATOM 235 NE ARG A 15 -3.565 -2.395 3.533 1.00 0.00 N ATOM 236 CZ ARG A 15 -4.394 -2.978 4.362 1.00 0.00 C ATOM 237 NH1 ARG A 15 -4.931 -2.289 5.336 1.00 0.00 N ATOM 238 NH2 ARG A 15 -4.676 -4.248 4.210 1.00 0.00 N ATOM 0 H ARG A 15 -5.953 -0.690 -1.559 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.481 -0.292 -0.077 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.655 -1.776 0.294 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.836 -2.936 -0.733 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.061 -3.587 1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.767 -2.526 0.873 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.574 -0.690 2.237 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.146 -1.432 2.456 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.560 -2.452 3.697 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.703 -1.301 5.448 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.577 -2.740 5.984 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.251 -4.777 3.449 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.321 -4.708 4.853 1.00 0.00 H new ATOM 252 N LYS A 16 -3.313 -1.988 -2.901 1.00 0.00 N ATOM 253 CA LYS A 16 -2.344 -2.517 -3.915 1.00 0.00 C ATOM 254 C LYS A 16 -1.494 -1.349 -4.440 1.00 0.00 C ATOM 255 O LYS A 16 -0.301 -1.509 -4.616 1.00 0.00 O ATOM 256 CB LYS A 16 -3.202 -3.162 -5.014 1.00 0.00 C ATOM 257 CG LYS A 16 -2.340 -3.664 -6.180 1.00 0.00 C ATOM 258 CD LYS A 16 -2.502 -2.730 -7.386 1.00 0.00 C ATOM 259 CE LYS A 16 -1.137 -2.448 -8.029 1.00 0.00 C ATOM 260 NZ LYS A 16 -1.014 -3.376 -9.193 1.00 0.00 N ATOM 0 H LYS A 16 -4.293 -2.059 -3.176 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.651 -3.254 -3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.768 -3.994 -4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.928 -2.437 -5.383 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.293 -3.706 -5.879 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.634 -4.678 -6.452 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.170 -3.183 -8.118 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.963 -1.794 -7.070 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.068 -1.409 -8.353 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.331 -2.613 -7.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.100 -3.222 -9.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.071 -4.360 -8.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.786 -3.193 -9.866 1.00 0.00 H new ATOM 274 N ILE A 17 -2.094 -0.198 -4.671 1.00 0.00 N ATOM 275 CA ILE A 17 -1.329 0.992 -5.168 1.00 0.00 C ATOM 276 C ILE A 17 -0.358 1.406 -4.050 1.00 0.00 C ATOM 277 O ILE A 17 0.806 1.656 -4.299 1.00 0.00 O ATOM 278 CB ILE A 17 -2.347 2.115 -5.448 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.323 1.700 -6.559 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.618 3.389 -5.896 1.00 0.00 C ATOM 281 CD1 ILE A 17 -4.499 2.680 -6.623 1.00 0.00 C ATOM 0 H ILE A 17 -3.091 -0.035 -4.534 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.769 0.780 -6.079 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.899 2.301 -4.527 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.806 1.678 -7.518 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.691 0.691 -6.372 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.347 4.176 -6.091 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.936 3.713 -5.110 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.053 3.184 -6.805 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.184 2.375 -7.414 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.025 2.680 -5.668 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.126 3.683 -6.832 1.00 0.00 H new ATOM 293 N ALA A 18 -0.845 1.464 -2.828 1.00 0.00 N ATOM 294 CA ALA A 18 0.009 1.844 -1.660 1.00 0.00 C ATOM 295 C ALA A 18 1.113 0.797 -1.457 1.00 0.00 C ATOM 296 O ALA A 18 2.223 1.159 -1.116 1.00 0.00 O ATOM 297 CB ALA A 18 -0.917 1.911 -0.440 1.00 0.00 C ATOM 0 H ALA A 18 -1.816 1.260 -2.591 1.00 0.00 H new ATOM 0 HA ALA A 18 0.499 2.804 -1.818 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.338 2.186 0.442 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.692 2.658 -0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.380 0.937 -0.281 1.00 0.00 H new ATOM 303 N LYS A 19 0.833 -0.473 -1.668 1.00 0.00 N ATOM 304 CA LYS A 19 1.879 -1.532 -1.492 1.00 0.00 C ATOM 305 C LYS A 19 3.047 -1.273 -2.460 1.00 0.00 C ATOM 306 O LYS A 19 4.195 -1.431 -2.088 1.00 0.00 O ATOM 307 CB LYS A 19 1.180 -2.865 -1.787 1.00 0.00 C ATOM 308 CG LYS A 19 2.127 -4.040 -1.518 1.00 0.00 C ATOM 309 CD LYS A 19 2.524 -4.693 -2.844 1.00 0.00 C ATOM 310 CE LYS A 19 3.364 -5.944 -2.568 1.00 0.00 C ATOM 311 NZ LYS A 19 3.823 -6.431 -3.902 1.00 0.00 N ATOM 0 H LYS A 19 -0.082 -0.820 -1.956 1.00 0.00 H new ATOM 0 HA LYS A 19 2.301 -1.538 -0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.289 -2.960 -1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.850 -2.887 -2.826 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.016 -3.691 -0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.641 -4.771 -0.872 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.632 -4.959 -3.412 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.091 -3.989 -3.453 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.212 -5.711 -1.924 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.775 -6.705 -2.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.403 -7.286 -3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.997 -6.655 -4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.390 -5.692 -4.365 1.00 0.00 H new ATOM 325 N ARG A 20 2.760 -0.873 -3.678 1.00 0.00 N ATOM 326 CA ARG A 20 3.840 -0.590 -4.674 1.00 0.00 C ATOM 327 C ARG A 20 4.466 0.796 -4.431 1.00 0.00 C ATOM 328 O ARG A 20 5.580 1.033 -4.866 1.00 0.00 O ATOM 329 CB ARG A 20 3.170 -0.668 -6.051 1.00 0.00 C ATOM 330 CG ARG A 20 4.217 -0.561 -7.167 1.00 0.00 C ATOM 331 CD ARG A 20 4.191 0.850 -7.764 1.00 0.00 C ATOM 332 NE ARG A 20 5.479 1.009 -8.500 1.00 0.00 N ATOM 333 CZ ARG A 20 5.474 1.504 -9.710 1.00 0.00 C ATOM 334 NH1 ARG A 20 5.420 2.802 -9.876 1.00 0.00 N ATOM 335 NH2 ARG A 20 5.523 0.699 -10.741 1.00 0.00 N ATOM 0 H ARG A 20 1.812 -0.730 -4.026 1.00 0.00 H new ATOM 0 HA ARG A 20 4.657 -1.307 -4.593 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.626 -1.608 -6.144 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.439 0.135 -6.152 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.209 -0.781 -6.771 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.013 -1.299 -7.943 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.341 0.974 -8.434 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.093 1.603 -6.982 1.00 0.00 H new ATOM 0 HE ARG A 20 6.358 0.733 -8.062 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.382 3.419 -9.064 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.416 3.196 -10.817 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.565 -0.310 -10.599 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.519 1.081 -11.687 1.00 0.00 H new ATOM 349 N SER A 21 3.789 1.701 -3.754 1.00 0.00 N ATOM 350 CA SER A 21 4.361 3.060 -3.491 1.00 0.00 C ATOM 351 C SER A 21 5.053 3.147 -2.116 1.00 0.00 C ATOM 352 O SER A 21 5.532 4.209 -1.758 1.00 0.00 O ATOM 353 CB SER A 21 3.180 4.038 -3.591 1.00 0.00 C ATOM 354 OG SER A 21 2.344 3.928 -2.444 1.00 0.00 O ATOM 0 H SER A 21 2.856 1.551 -3.370 1.00 0.00 H new ATOM 0 HA SER A 21 5.141 3.298 -4.215 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.552 5.059 -3.681 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.602 3.829 -4.491 1.00 0.00 H new ATOM 0 HG SER A 21 1.526 4.449 -2.585 1.00 0.00 H new ATOM 360 N ILE A 22 5.119 2.078 -1.350 1.00 0.00 N ATOM 361 CA ILE A 22 5.782 2.122 -0.010 1.00 0.00 C ATOM 362 C ILE A 22 7.085 1.312 -0.073 1.00 0.00 C ATOM 363 O ILE A 22 8.140 1.879 0.137 1.00 0.00 O ATOM 364 CB ILE A 22 4.757 1.551 0.989 1.00 0.00 C ATOM 365 CG1 ILE A 22 3.683 2.613 1.260 1.00 0.00 C ATOM 366 CG2 ILE A 22 5.425 1.179 2.319 1.00 0.00 C ATOM 367 CD1 ILE A 22 2.479 1.988 1.970 1.00 0.00 C ATOM 0 H ILE A 22 4.735 1.168 -1.604 1.00 0.00 H new ATOM 0 HA ILE A 22 6.064 3.127 0.303 1.00 0.00 H new ATOM 0 HB ILE A 22 4.318 0.652 0.556 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.100 3.412 1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.365 3.065 0.321 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.676 0.779 3.003 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.194 0.427 2.142 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.880 2.067 2.758 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.727 2.755 2.155 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.053 1.205 1.343 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.799 1.558 2.919 1.00 0.00 H new ATOM 379 N LYS A 23 7.010 0.028 -0.358 1.00 0.00 N ATOM 380 CA LYS A 23 8.227 -0.852 -0.445 1.00 0.00 C ATOM 381 C LYS A 23 9.305 -0.215 -1.337 1.00 0.00 C ATOM 382 O LYS A 23 10.419 0.005 -0.894 1.00 0.00 O ATOM 383 CB LYS A 23 7.729 -2.185 -1.026 1.00 0.00 C ATOM 384 CG LYS A 23 8.790 -3.281 -0.867 1.00 0.00 C ATOM 385 CD LYS A 23 9.084 -3.942 -2.218 1.00 0.00 C ATOM 386 CE LYS A 23 10.410 -4.713 -2.144 1.00 0.00 C ATOM 387 NZ LYS A 23 10.186 -6.029 -2.818 1.00 0.00 N ATOM 0 H LYS A 23 6.132 -0.459 -0.539 1.00 0.00 H new ATOM 0 HA LYS A 23 8.694 -0.995 0.529 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.811 -2.486 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.486 -2.058 -2.081 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.705 -2.853 -0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.443 -4.031 -0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.273 -4.620 -2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.137 -3.184 -3.000 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.208 -4.157 -2.637 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.716 -4.857 -1.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.063 -6.587 -2.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.431 -6.547 -2.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.908 -5.869 -3.807 1.00 0.00 H new ATOM 401 N THR A 24 8.971 0.080 -2.572 1.00 0.00 N ATOM 402 CA THR A 24 9.945 0.708 -3.524 1.00 0.00 C ATOM 403 C THR A 24 10.451 2.049 -2.966 1.00 0.00 C ATOM 404 O THR A 24 11.615 2.374 -3.119 1.00 0.00 O ATOM 405 CB THR A 24 9.183 0.913 -4.842 1.00 0.00 C ATOM 406 OG1 THR A 24 8.397 -0.238 -5.134 1.00 0.00 O ATOM 407 CG2 THR A 24 10.166 1.147 -5.990 1.00 0.00 C ATOM 0 H THR A 24 8.047 -0.091 -2.968 1.00 0.00 H new ATOM 0 HA THR A 24 10.822 0.078 -3.674 1.00 0.00 H new ATOM 0 HB THR A 24 8.536 1.783 -4.734 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.447 -0.001 -5.105 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.613 1.291 -6.919 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.764 2.035 -5.782 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.823 0.283 -6.089 1.00 0.00 H new ATOM 415 N LEU A 25 9.590 2.810 -2.325 1.00 0.00 N ATOM 416 CA LEU A 25 10.002 4.126 -1.744 1.00 0.00 C ATOM 417 C LEU A 25 11.012 3.892 -0.615 1.00 0.00 C ATOM 418 O LEU A 25 12.029 4.551 -0.572 1.00 0.00 O ATOM 419 CB LEU A 25 8.733 4.794 -1.200 1.00 0.00 C ATOM 420 CG LEU A 25 8.799 6.301 -1.456 1.00 0.00 C ATOM 421 CD1 LEU A 25 8.245 6.613 -2.850 1.00 0.00 C ATOM 422 CD2 LEU A 25 7.976 7.043 -0.400 1.00 0.00 C ATOM 0 H LEU A 25 8.609 2.570 -2.180 1.00 0.00 H new ATOM 0 HA LEU A 25 10.475 4.762 -2.493 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.852 4.371 -1.682 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.636 4.600 -0.132 1.00 0.00 H new ATOM 0 HG LEU A 25 9.837 6.628 -1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.294 7.687 -3.029 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.838 6.093 -3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.209 6.281 -2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 25 8.026 8.116 -0.587 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.938 6.714 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 25 8.377 6.828 0.591 1.00 0.00 H new ATOM 434 N GLU A 26 10.735 2.966 0.274 1.00 0.00 N ATOM 435 CA GLU A 26 11.663 2.656 1.414 1.00 0.00 C ATOM 436 C GLU A 26 13.045 2.263 0.873 1.00 0.00 C ATOM 437 O GLU A 26 14.059 2.664 1.420 1.00 0.00 O ATOM 438 CB GLU A 26 11.023 1.485 2.167 1.00 0.00 C ATOM 439 CG GLU A 26 9.847 1.987 3.011 1.00 0.00 C ATOM 440 CD GLU A 26 8.948 0.817 3.416 1.00 0.00 C ATOM 441 OE1 GLU A 26 8.379 0.185 2.542 1.00 0.00 O ATOM 442 OE2 GLU A 26 8.841 0.566 4.603 1.00 0.00 O ATOM 0 H GLU A 26 9.887 2.400 0.258 1.00 0.00 H new ATOM 0 HA GLU A 26 11.806 3.516 2.069 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.678 0.731 1.459 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.763 1.006 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.219 2.494 3.901 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.270 2.719 2.445 1.00 0.00 H new