USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=5 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+ -120:sc= 0 (180deg=-0.00182) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -164:sc=-0.00432 (180deg=-0.233) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.797 -0.321 -4.958 1.00 0.00 N ATOM 131 CA ILE A 10 -11.660 0.664 -4.972 1.00 0.00 C ATOM 132 C ILE A 10 -10.833 0.566 -3.682 1.00 0.00 C ATOM 133 O ILE A 10 -9.620 0.570 -3.733 1.00 0.00 O ATOM 134 CB ILE A 10 -12.267 2.073 -5.077 1.00 0.00 C ATOM 135 CG1 ILE A 10 -13.144 2.211 -6.325 1.00 0.00 C ATOM 136 CG2 ILE A 10 -11.168 3.141 -5.153 1.00 0.00 C ATOM 137 CD1 ILE A 10 -14.434 2.921 -5.915 1.00 0.00 C ATOM 0 HA ILE A 10 -11.001 0.451 -5.814 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.872 2.219 -4.182 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -12.624 2.779 -7.096 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.365 1.230 -6.746 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -11.624 4.128 -5.227 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.551 3.093 -4.256 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.547 2.962 -6.031 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -15.080 3.034 -6.786 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -14.948 2.332 -5.156 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -14.195 3.905 -5.511 1.00 0.00 H new ATOM 149 N SER A 11 -11.471 0.486 -2.537 1.00 0.00 N ATOM 150 CA SER A 11 -10.716 0.393 -1.247 1.00 0.00 C ATOM 151 C SER A 11 -9.786 -0.831 -1.227 1.00 0.00 C ATOM 152 O SER A 11 -8.676 -0.734 -0.732 1.00 0.00 O ATOM 153 CB SER A 11 -11.749 0.326 -0.117 1.00 0.00 C ATOM 154 OG SER A 11 -11.203 0.936 1.045 1.00 0.00 O ATOM 0 H SER A 11 -12.486 0.481 -2.441 1.00 0.00 H new ATOM 0 HA SER A 11 -10.074 1.265 -1.123 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.666 0.835 -0.414 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.013 -0.711 0.091 1.00 0.00 H new ATOM 0 HG SER A 11 -11.858 0.899 1.773 1.00 0.00 H new ATOM 160 N ARG A 12 -10.223 -1.952 -1.759 1.00 0.00 N ATOM 161 CA ARG A 12 -9.371 -3.184 -1.786 1.00 0.00 C ATOM 162 C ARG A 12 -8.132 -2.928 -2.657 1.00 0.00 C ATOM 163 O ARG A 12 -7.032 -3.255 -2.256 1.00 0.00 O ATOM 164 CB ARG A 12 -10.237 -4.302 -2.380 1.00 0.00 C ATOM 165 CG ARG A 12 -9.606 -5.670 -2.087 1.00 0.00 C ATOM 166 CD ARG A 12 -10.686 -6.654 -1.622 1.00 0.00 C ATOM 167 NE ARG A 12 -10.009 -7.567 -0.652 1.00 0.00 N ATOM 168 CZ ARG A 12 -10.240 -7.455 0.630 1.00 0.00 C ATOM 169 NH1 ARG A 12 -9.494 -6.660 1.354 1.00 0.00 N ATOM 170 NH2 ARG A 12 -11.217 -8.133 1.176 1.00 0.00 N ATOM 0 H ARG A 12 -11.145 -2.064 -2.180 1.00 0.00 H new ATOM 0 HA ARG A 12 -9.024 -3.461 -0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.241 -4.258 -1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -10.337 -4.162 -3.456 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.114 -6.052 -2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.839 -5.569 -1.319 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.517 -6.129 -1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -11.097 -7.212 -2.464 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.364 -8.281 -0.991 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.738 -6.132 0.918 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.669 -6.568 2.355 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.795 -8.746 0.602 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.400 -8.048 2.176 1.00 0.00 H new ATOM 184 N PHE A 13 -8.311 -2.346 -3.824 1.00 0.00 N ATOM 185 CA PHE A 13 -7.157 -2.054 -4.734 1.00 0.00 C ATOM 186 C PHE A 13 -6.353 -0.847 -4.213 1.00 0.00 C ATOM 187 O PHE A 13 -5.166 -0.770 -4.476 1.00 0.00 O ATOM 188 CB PHE A 13 -7.772 -1.906 -6.144 1.00 0.00 C ATOM 189 CG PHE A 13 -7.574 -0.547 -6.780 1.00 0.00 C ATOM 190 CD1 PHE A 13 -8.479 0.478 -6.501 1.00 0.00 C ATOM 191 CD2 PHE A 13 -6.501 -0.313 -7.650 1.00 0.00 C ATOM 192 CE1 PHE A 13 -8.324 1.738 -7.082 1.00 0.00 C ATOM 193 CE2 PHE A 13 -6.342 0.951 -8.233 1.00 0.00 C ATOM 194 CZ PHE A 13 -7.254 1.976 -7.948 1.00 0.00 C ATOM 0 H PHE A 13 -9.220 -2.058 -4.186 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.409 -2.846 -4.772 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.338 -2.664 -6.796 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.841 -2.111 -6.083 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.306 0.295 -5.830 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.799 -1.104 -7.870 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.029 2.526 -6.863 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.515 1.136 -8.903 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.130 2.950 -8.398 1.00 0.00 H new ATOM 204 N ARG A 14 -6.964 0.068 -3.482 1.00 0.00 N ATOM 205 CA ARG A 14 -6.228 1.255 -2.933 1.00 0.00 C ATOM 206 C ARG A 14 -5.064 0.770 -2.055 1.00 0.00 C ATOM 207 O ARG A 14 -3.988 1.339 -2.088 1.00 0.00 O ATOM 208 CB ARG A 14 -7.224 2.040 -2.071 1.00 0.00 C ATOM 209 CG ARG A 14 -7.938 3.111 -2.898 1.00 0.00 C ATOM 210 CD ARG A 14 -9.038 3.753 -2.043 1.00 0.00 C ATOM 211 NE ARG A 14 -8.354 4.763 -1.181 1.00 0.00 N ATOM 212 CZ ARG A 14 -9.006 5.813 -0.759 1.00 0.00 C ATOM 213 NH1 ARG A 14 -9.225 6.809 -1.577 1.00 0.00 N ATOM 214 NH2 ARG A 14 -9.433 5.849 0.478 1.00 0.00 N ATOM 0 H ARG A 14 -7.955 0.038 -3.242 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.829 1.876 -3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.957 1.357 -1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.700 2.508 -1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.227 3.869 -3.227 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.370 2.668 -3.796 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.795 4.224 -2.670 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.548 3.004 -1.437 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.376 4.632 -0.922 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.887 6.763 -2.538 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.734 7.632 -1.254 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.255 5.062 1.102 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.943 6.664 0.818 1.00 0.00 H new ATOM 228 N ARG A 15 -5.279 -0.276 -1.285 1.00 0.00 N ATOM 229 CA ARG A 15 -4.206 -0.834 -0.397 1.00 0.00 C ATOM 230 C ARG A 15 -3.059 -1.371 -1.266 1.00 0.00 C ATOM 231 O ARG A 15 -1.902 -1.229 -0.913 1.00 0.00 O ATOM 232 CB ARG A 15 -4.847 -1.963 0.425 1.00 0.00 C ATOM 233 CG ARG A 15 -5.977 -1.423 1.311 1.00 0.00 C ATOM 234 CD ARG A 15 -5.405 -0.690 2.530 1.00 0.00 C ATOM 235 NE ARG A 15 -6.563 0.045 3.120 1.00 0.00 N ATOM 236 CZ ARG A 15 -6.997 -0.255 4.318 1.00 0.00 C ATOM 237 NH1 ARG A 15 -7.904 -1.190 4.457 1.00 0.00 N ATOM 238 NH2 ARG A 15 -6.521 0.377 5.361 1.00 0.00 N ATOM 0 H ARG A 15 -6.168 -0.773 -1.235 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.795 -0.074 0.267 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.239 -2.728 -0.245 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.089 -2.441 1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.606 -0.745 0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.613 -2.245 1.640 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.977 -1.391 3.246 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.609 -0.004 2.240 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.019 0.785 2.586 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.265 -1.676 3.636 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.249 -1.432 5.386 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.813 1.102 5.239 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.858 0.145 6.295 1.00 0.00 H new ATOM 252 N LYS A 16 -3.372 -1.972 -2.395 1.00 0.00 N ATOM 253 CA LYS A 16 -2.305 -2.507 -3.301 1.00 0.00 C ATOM 254 C LYS A 16 -1.493 -1.331 -3.863 1.00 0.00 C ATOM 255 O LYS A 16 -0.296 -1.457 -4.045 1.00 0.00 O ATOM 256 CB LYS A 16 -3.024 -3.281 -4.412 1.00 0.00 C ATOM 257 CG LYS A 16 -2.077 -4.310 -5.039 1.00 0.00 C ATOM 258 CD LYS A 16 -2.531 -5.730 -4.682 1.00 0.00 C ATOM 259 CE LYS A 16 -2.260 -6.685 -5.852 1.00 0.00 C ATOM 260 NZ LYS A 16 -3.389 -6.504 -6.809 1.00 0.00 N ATOM 0 H LYS A 16 -4.326 -2.114 -2.727 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.609 -3.166 -2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.901 -3.784 -4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.379 -2.589 -5.176 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.059 -4.187 -6.122 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.060 -4.145 -4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.004 -6.075 -3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.594 -5.730 -4.442 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.306 -6.456 -6.328 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.205 -7.717 -5.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.889 -7.408 -6.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.049 -5.791 -6.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.018 -6.186 -7.727 1.00 0.00 H new ATOM 274 N ILE A 17 -2.124 -0.203 -4.122 1.00 0.00 N ATOM 275 CA ILE A 17 -1.383 0.986 -4.654 1.00 0.00 C ATOM 276 C ILE A 17 -0.426 1.456 -3.544 1.00 0.00 C ATOM 277 O ILE A 17 0.720 1.764 -3.809 1.00 0.00 O ATOM 278 CB ILE A 17 -2.419 2.077 -4.972 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.434 1.593 -6.016 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.723 3.324 -5.531 1.00 0.00 C ATOM 281 CD1 ILE A 17 -4.694 2.461 -5.937 1.00 0.00 C ATOM 0 H ILE A 17 -3.124 -0.058 -3.986 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.816 0.756 -5.556 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.936 2.312 -4.042 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.001 1.650 -7.015 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.687 0.548 -5.837 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.468 4.088 -5.752 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.017 3.708 -4.794 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.189 3.064 -6.445 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.418 2.120 -6.677 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.129 2.381 -4.941 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.433 3.500 -6.137 1.00 0.00 H new ATOM 293 N ALA A 18 -0.896 1.499 -2.313 1.00 0.00 N ATOM 294 CA ALA A 18 -0.043 1.934 -1.161 1.00 0.00 C ATOM 295 C ALA A 18 1.146 0.981 -0.990 1.00 0.00 C ATOM 296 O ALA A 18 2.253 1.439 -0.769 1.00 0.00 O ATOM 297 CB ALA A 18 -0.945 1.925 0.081 1.00 0.00 C ATOM 0 H ALA A 18 -1.851 1.246 -2.059 1.00 0.00 H new ATOM 0 HA ALA A 18 0.371 2.929 -1.325 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.368 2.236 0.952 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.777 2.614 -0.068 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.332 0.919 0.242 1.00 0.00 H new ATOM 303 N LYS A 19 0.939 -0.317 -1.101 1.00 0.00 N ATOM 304 CA LYS A 19 2.082 -1.277 -0.954 1.00 0.00 C ATOM 305 C LYS A 19 3.137 -0.981 -2.035 1.00 0.00 C ATOM 306 O LYS A 19 4.325 -1.093 -1.788 1.00 0.00 O ATOM 307 CB LYS A 19 1.497 -2.684 -1.132 1.00 0.00 C ATOM 308 CG LYS A 19 2.318 -3.692 -0.321 1.00 0.00 C ATOM 309 CD LYS A 19 1.450 -4.906 0.025 1.00 0.00 C ATOM 310 CE LYS A 19 1.850 -6.101 -0.849 1.00 0.00 C ATOM 311 NZ LYS A 19 0.728 -7.086 -0.786 1.00 0.00 N ATOM 0 H LYS A 19 0.033 -0.747 -1.286 1.00 0.00 H new ATOM 0 HA LYS A 19 2.568 -1.187 0.018 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.457 -2.700 -0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.503 -2.960 -2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.191 -4.008 -0.892 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.687 -3.224 0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.568 -5.160 1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.398 -4.667 -0.130 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.027 -5.784 -1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.776 -6.549 -0.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.961 -7.915 -1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.583 -7.385 0.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.142 -6.644 -1.145 1.00 0.00 H new ATOM 325 N ARG A 20 2.693 -0.598 -3.212 1.00 0.00 N ATOM 326 CA ARG A 20 3.611 -0.268 -4.350 1.00 0.00 C ATOM 327 C ARG A 20 4.390 1.022 -4.040 1.00 0.00 C ATOM 328 O ARG A 20 5.568 1.114 -4.335 1.00 0.00 O ATOM 329 CB ARG A 20 2.694 -0.063 -5.563 1.00 0.00 C ATOM 330 CG ARG A 20 3.409 -0.454 -6.862 1.00 0.00 C ATOM 331 CD ARG A 20 2.432 -1.180 -7.794 1.00 0.00 C ATOM 332 NE ARG A 20 1.502 -0.138 -8.326 1.00 0.00 N ATOM 333 CZ ARG A 20 1.557 0.206 -9.586 1.00 0.00 C ATOM 334 NH1 ARG A 20 0.843 -0.450 -10.464 1.00 0.00 N ATOM 335 NH2 ARG A 20 2.327 1.199 -9.952 1.00 0.00 N ATOM 0 H ARG A 20 1.703 -0.498 -3.435 1.00 0.00 H new ATOM 0 HA ARG A 20 4.346 -1.053 -4.528 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.791 -0.662 -5.446 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.381 0.980 -5.615 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.802 0.436 -7.354 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.260 -1.097 -6.640 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.965 -1.675 -8.606 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.883 -1.952 -7.255 1.00 0.00 H new ATOM 0 HE ARG A 20 0.824 0.305 -7.706 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.249 -1.223 -10.163 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.880 -0.188 -11.449 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.880 1.699 -9.256 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.375 1.473 -10.933 1.00 0.00 H new ATOM 349 N SER A 21 3.737 2.002 -3.453 1.00 0.00 N ATOM 350 CA SER A 21 4.415 3.293 -3.114 1.00 0.00 C ATOM 351 C SER A 21 5.373 3.165 -1.915 1.00 0.00 C ATOM 352 O SER A 21 6.216 4.023 -1.733 1.00 0.00 O ATOM 353 CB SER A 21 3.283 4.282 -2.816 1.00 0.00 C ATOM 354 OG SER A 21 2.727 4.729 -4.049 1.00 0.00 O ATOM 0 H SER A 21 2.752 1.959 -3.193 1.00 0.00 H new ATOM 0 HA SER A 21 5.045 3.625 -3.940 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.515 3.805 -2.207 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.663 5.129 -2.244 1.00 0.00 H new ATOM 0 HG SER A 21 2.000 5.361 -3.870 1.00 0.00 H new ATOM 360 N ILE A 22 5.267 2.131 -1.109 1.00 0.00 N ATOM 361 CA ILE A 22 6.181 1.972 0.066 1.00 0.00 C ATOM 362 C ILE A 22 7.407 1.149 -0.351 1.00 0.00 C ATOM 363 O ILE A 22 8.518 1.526 -0.031 1.00 0.00 O ATOM 364 CB ILE A 22 5.340 1.285 1.158 1.00 0.00 C ATOM 365 CG1 ILE A 22 4.282 2.266 1.679 1.00 0.00 C ATOM 366 CG2 ILE A 22 6.218 0.838 2.335 1.00 0.00 C ATOM 367 CD1 ILE A 22 3.092 1.497 2.257 1.00 0.00 C ATOM 0 H ILE A 22 4.579 1.386 -1.218 1.00 0.00 H new ATOM 0 HA ILE A 22 6.568 2.919 0.442 1.00 0.00 H new ATOM 0 HB ILE A 22 4.866 0.407 0.719 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.716 2.909 2.445 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.947 2.915 0.870 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.597 0.356 3.090 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.970 0.133 1.981 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.711 1.707 2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.347 2.202 2.624 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.650 0.873 1.480 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.431 0.867 3.079 1.00 0.00 H new ATOM 379 N LYS A 23 7.215 0.052 -1.054 1.00 0.00 N ATOM 380 CA LYS A 23 8.361 -0.812 -1.503 1.00 0.00 C ATOM 381 C LYS A 23 9.376 0.003 -2.315 1.00 0.00 C ATOM 382 O LYS A 23 10.558 -0.014 -2.018 1.00 0.00 O ATOM 383 CB LYS A 23 7.756 -1.941 -2.353 1.00 0.00 C ATOM 384 CG LYS A 23 6.964 -2.917 -1.474 1.00 0.00 C ATOM 385 CD LYS A 23 7.908 -3.663 -0.524 1.00 0.00 C ATOM 386 CE LYS A 23 7.122 -4.654 0.343 1.00 0.00 C ATOM 387 NZ LYS A 23 6.335 -3.854 1.332 1.00 0.00 N ATOM 0 H LYS A 23 6.296 -0.286 -1.340 1.00 0.00 H new ATOM 0 HA LYS A 23 8.901 -1.218 -0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.102 -1.518 -3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.550 -2.476 -2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.214 -2.373 -0.900 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.430 -3.631 -2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.666 -4.195 -1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.432 -2.950 0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.460 -5.262 -0.273 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.799 -5.338 0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.008 -4.475 2.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.936 -3.103 1.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.514 -3.427 0.858 1.00 0.00 H new ATOM 401 N THR A 24 8.925 0.716 -3.324 1.00 0.00 N ATOM 402 CA THR A 24 9.855 1.547 -4.159 1.00 0.00 C ATOM 403 C THR A 24 10.546 2.604 -3.278 1.00 0.00 C ATOM 404 O THR A 24 11.696 2.936 -3.504 1.00 0.00 O ATOM 405 CB THR A 24 8.996 2.179 -5.270 1.00 0.00 C ATOM 406 OG1 THR A 24 9.845 2.783 -6.234 1.00 0.00 O ATOM 407 CG2 THR A 24 8.041 3.248 -4.723 1.00 0.00 C ATOM 0 H THR A 24 7.946 0.758 -3.606 1.00 0.00 H new ATOM 0 HA THR A 24 10.653 0.952 -4.605 1.00 0.00 H new ATOM 0 HB THR A 24 8.400 1.383 -5.716 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.301 3.185 -6.943 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.456 3.666 -5.542 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.371 2.797 -3.991 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.617 4.041 -4.247 1.00 0.00 H new ATOM 415 N LEU A 25 9.848 3.113 -2.284 1.00 0.00 N ATOM 416 CA LEU A 25 10.411 4.143 -1.352 1.00 0.00 C ATOM 417 C LEU A 25 11.523 3.514 -0.500 1.00 0.00 C ATOM 418 O LEU A 25 12.584 4.092 -0.354 1.00 0.00 O ATOM 419 CB LEU A 25 9.234 4.600 -0.474 1.00 0.00 C ATOM 420 CG LEU A 25 9.081 6.124 -0.530 1.00 0.00 C ATOM 421 CD1 LEU A 25 7.629 6.508 -0.239 1.00 0.00 C ATOM 422 CD2 LEU A 25 9.984 6.781 0.517 1.00 0.00 C ATOM 0 H LEU A 25 8.885 2.848 -2.077 1.00 0.00 H new ATOM 0 HA LEU A 25 10.851 4.987 -1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.314 4.124 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 25 9.397 4.283 0.556 1.00 0.00 H new ATOM 0 HG LEU A 25 9.364 6.467 -1.525 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.524 7.592 -0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.976 6.052 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.351 6.154 0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.868 7.864 0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.705 6.430 1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 25 11.023 6.518 0.318 1.00 0.00 H new ATOM 434 N GLU A 26 11.281 2.344 0.049 1.00 0.00 N ATOM 435 CA GLU A 26 12.297 1.637 0.897 1.00 0.00 C ATOM 436 C GLU A 26 13.543 1.274 0.074 1.00 0.00 C ATOM 437 O GLU A 26 14.652 1.388 0.567 1.00 0.00 O ATOM 438 CB GLU A 26 11.606 0.365 1.405 1.00 0.00 C ATOM 439 CG GLU A 26 10.516 0.726 2.420 1.00 0.00 C ATOM 440 CD GLU A 26 9.549 -0.448 2.605 1.00 0.00 C ATOM 441 OE1 GLU A 26 8.870 -0.817 1.658 1.00 0.00 O ATOM 442 OE2 GLU A 26 9.499 -0.967 3.706 1.00 0.00 O ATOM 0 H GLU A 26 10.401 1.839 -0.058 1.00 0.00 H new ATOM 0 HA GLU A 26 12.635 2.270 1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.168 -0.179 0.568 1.00 0.00 H new ATOM 0 HB3 GLU A 26 12.339 -0.296 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.971 0.984 3.376 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.970 1.605 2.079 1.00 0.00 H new