USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=4 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 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -129:sc= -0.0495 (180deg=-0.195) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.904 0.899 -4.777 1.00 0.00 N ATOM 131 CA ILE A 10 -11.677 1.754 -4.905 1.00 0.00 C ATOM 132 C ILE A 10 -10.732 1.549 -3.711 1.00 0.00 C ATOM 133 O ILE A 10 -9.543 1.381 -3.892 1.00 0.00 O ATOM 134 CB ILE A 10 -12.123 3.222 -5.108 1.00 0.00 C ATOM 135 CG1 ILE A 10 -11.382 3.775 -6.330 1.00 0.00 C ATOM 136 CG2 ILE A 10 -11.853 4.116 -3.881 1.00 0.00 C ATOM 137 CD1 ILE A 10 -11.539 5.296 -6.418 1.00 0.00 C ATOM 0 HA ILE A 10 -11.092 1.461 -5.777 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.203 3.231 -5.256 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.325 3.517 -6.268 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -11.770 3.312 -7.237 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.189 5.132 -4.090 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -12.394 3.725 -3.020 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.785 4.124 -3.665 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -11.005 5.667 -7.293 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.596 5.548 -6.504 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.128 5.757 -5.520 1.00 0.00 H new ATOM 149 N SER A 11 -11.252 1.562 -2.509 1.00 0.00 N ATOM 150 CA SER A 11 -10.422 1.372 -1.280 1.00 0.00 C ATOM 151 C SER A 11 -9.920 -0.076 -1.189 1.00 0.00 C ATOM 152 O SER A 11 -8.810 -0.300 -0.743 1.00 0.00 O ATOM 153 CB SER A 11 -11.344 1.751 -0.117 1.00 0.00 C ATOM 154 OG SER A 11 -10.563 2.012 1.043 1.00 0.00 O ATOM 0 H SER A 11 -12.246 1.700 -2.324 1.00 0.00 H new ATOM 0 HA SER A 11 -9.523 1.988 -1.276 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.932 2.631 -0.378 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.049 0.943 0.080 1.00 0.00 H new ATOM 0 HG SER A 11 -11.153 2.256 1.786 1.00 0.00 H new ATOM 160 N ARG A 12 -10.708 -1.043 -1.611 1.00 0.00 N ATOM 161 CA ARG A 12 -10.262 -2.475 -1.558 1.00 0.00 C ATOM 162 C ARG A 12 -9.000 -2.647 -2.420 1.00 0.00 C ATOM 163 O ARG A 12 -8.082 -3.346 -2.034 1.00 0.00 O ATOM 164 CB ARG A 12 -11.416 -3.324 -2.115 1.00 0.00 C ATOM 165 CG ARG A 12 -12.099 -4.099 -0.983 1.00 0.00 C ATOM 166 CD ARG A 12 -11.430 -5.467 -0.808 1.00 0.00 C ATOM 167 NE ARG A 12 -11.694 -5.864 0.606 1.00 0.00 N ATOM 168 CZ ARG A 12 -10.722 -5.884 1.479 1.00 0.00 C ATOM 169 NH1 ARG A 12 -10.428 -4.795 2.147 1.00 0.00 N ATOM 170 NH2 ARG A 12 -10.055 -6.992 1.674 1.00 0.00 N ATOM 0 H ARG A 12 -11.644 -0.900 -1.991 1.00 0.00 H new ATOM 0 HA ARG A 12 -10.021 -2.783 -0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -12.141 -2.682 -2.615 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -11.037 -4.019 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -12.037 -3.533 -0.054 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -13.158 -4.228 -1.207 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.843 -6.197 -1.504 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.360 -5.408 -1.005 1.00 0.00 H new ATOM 0 HE ARG A 12 -12.639 -6.121 0.893 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.957 -3.938 1.984 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.670 -4.804 2.830 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.295 -7.831 1.147 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.295 -7.017 2.353 1.00 0.00 H new ATOM 184 N PHE A 13 -8.959 -2.004 -3.567 1.00 0.00 N ATOM 185 CA PHE A 13 -7.782 -2.084 -4.488 1.00 0.00 C ATOM 186 C PHE A 13 -6.644 -1.176 -3.980 1.00 0.00 C ATOM 187 O PHE A 13 -5.488 -1.464 -4.234 1.00 0.00 O ATOM 188 CB PHE A 13 -8.344 -1.703 -5.876 1.00 0.00 C ATOM 189 CG PHE A 13 -7.527 -0.653 -6.602 1.00 0.00 C ATOM 190 CD1 PHE A 13 -6.408 -1.028 -7.357 1.00 0.00 C ATOM 191 CD2 PHE A 13 -7.896 0.695 -6.521 1.00 0.00 C ATOM 192 CE1 PHE A 13 -5.660 -0.054 -8.027 1.00 0.00 C ATOM 193 CE2 PHE A 13 -7.148 1.667 -7.191 1.00 0.00 C ATOM 194 CZ PHE A 13 -6.031 1.294 -7.944 1.00 0.00 C ATOM 0 H PHE A 13 -9.716 -1.412 -3.909 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.324 -3.072 -4.540 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.397 -2.599 -6.494 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.364 -1.337 -5.756 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.123 -2.068 -7.422 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.759 0.984 -5.940 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.796 -0.342 -8.608 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.433 2.707 -7.127 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.454 2.046 -8.462 1.00 0.00 H new ATOM 204 N ARG A 14 -6.952 -0.104 -3.275 1.00 0.00 N ATOM 205 CA ARG A 14 -5.897 0.827 -2.743 1.00 0.00 C ATOM 206 C ARG A 14 -4.843 0.080 -1.905 1.00 0.00 C ATOM 207 O ARG A 14 -3.707 0.512 -1.865 1.00 0.00 O ATOM 208 CB ARG A 14 -6.626 1.889 -1.907 1.00 0.00 C ATOM 209 CG ARG A 14 -7.053 3.049 -2.812 1.00 0.00 C ATOM 210 CD ARG A 14 -7.906 4.058 -2.032 1.00 0.00 C ATOM 211 NE ARG A 14 -6.961 5.081 -1.492 1.00 0.00 N ATOM 212 CZ ARG A 14 -7.417 6.149 -0.889 1.00 0.00 C ATOM 213 NH1 ARG A 14 -7.783 7.184 -1.601 1.00 0.00 N ATOM 214 NH2 ARG A 14 -7.504 6.169 0.417 1.00 0.00 N ATOM 0 H ARG A 14 -7.907 0.168 -3.043 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.348 1.288 -3.564 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.499 1.450 -1.424 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.973 2.254 -1.114 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.171 3.546 -3.216 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.619 2.666 -3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.650 4.521 -2.680 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.448 3.566 -1.225 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.955 4.946 -1.594 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.712 7.154 -2.618 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.140 8.021 -1.139 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.217 5.355 0.960 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.859 6.999 0.892 1.00 0.00 H new ATOM 228 N ARG A 15 -5.194 -1.016 -1.259 1.00 0.00 N ATOM 229 CA ARG A 15 -4.202 -1.789 -0.437 1.00 0.00 C ATOM 230 C ARG A 15 -3.015 -2.206 -1.323 1.00 0.00 C ATOM 231 O ARG A 15 -1.872 -2.099 -0.915 1.00 0.00 O ATOM 232 CB ARG A 15 -4.937 -3.030 0.088 1.00 0.00 C ATOM 233 CG ARG A 15 -5.468 -2.779 1.503 1.00 0.00 C ATOM 234 CD ARG A 15 -4.459 -3.296 2.537 1.00 0.00 C ATOM 235 NE ARG A 15 -4.561 -2.365 3.699 1.00 0.00 N ATOM 236 CZ ARG A 15 -5.264 -2.688 4.753 1.00 0.00 C ATOM 237 NH1 ARG A 15 -4.779 -3.546 5.616 1.00 0.00 N ATOM 238 NH2 ARG A 15 -6.442 -2.150 4.938 1.00 0.00 N ATOM 0 H ARG A 15 -6.135 -1.409 -1.268 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.813 -1.192 0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.763 -3.280 -0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.261 -3.885 0.093 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.642 -1.713 1.652 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.427 -3.280 1.635 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.691 -4.319 2.833 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.448 -3.304 2.129 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.077 -1.467 3.671 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.858 -3.958 5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.322 -3.802 6.440 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.809 -1.481 4.261 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.993 -2.400 5.759 1.00 0.00 H new ATOM 252 N LYS A 16 -3.281 -2.668 -2.527 1.00 0.00 N ATOM 253 CA LYS A 16 -2.188 -3.087 -3.463 1.00 0.00 C ATOM 254 C LYS A 16 -1.403 -1.848 -3.920 1.00 0.00 C ATOM 255 O LYS A 16 -0.203 -1.935 -4.108 1.00 0.00 O ATOM 256 CB LYS A 16 -2.867 -3.783 -4.650 1.00 0.00 C ATOM 257 CG LYS A 16 -1.819 -4.464 -5.540 1.00 0.00 C ATOM 258 CD LYS A 16 -1.377 -5.801 -4.931 1.00 0.00 C ATOM 259 CE LYS A 16 0.135 -5.978 -5.119 1.00 0.00 C ATOM 260 NZ LYS A 16 0.432 -7.400 -4.776 1.00 0.00 N ATOM 0 H LYS A 16 -4.223 -2.773 -2.903 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.480 -3.764 -2.985 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.581 -4.522 -4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.431 -3.055 -5.233 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.232 -4.631 -6.535 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.955 -3.810 -5.659 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.627 -5.829 -3.871 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.911 -6.623 -5.407 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.429 -5.755 -6.145 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.690 -5.297 -4.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.451 -7.578 -4.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.153 -7.585 -3.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.100 -8.029 -5.411 1.00 0.00 H new ATOM 274 N ILE A 17 -2.058 -0.715 -4.084 1.00 0.00 N ATOM 275 CA ILE A 17 -1.347 0.533 -4.513 1.00 0.00 C ATOM 276 C ILE A 17 -0.306 0.872 -3.435 1.00 0.00 C ATOM 277 O ILE A 17 0.808 1.239 -3.759 1.00 0.00 O ATOM 278 CB ILE A 17 -2.411 1.636 -4.656 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.400 1.297 -5.784 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.760 2.990 -4.961 1.00 0.00 C ATOM 281 CD1 ILE A 17 -2.672 1.043 -7.112 1.00 0.00 C ATOM 0 H ILE A 17 -3.061 -0.605 -3.937 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.828 0.422 -5.465 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.945 1.697 -3.708 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.978 0.414 -5.510 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.108 2.116 -5.907 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.533 3.752 -5.057 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.084 3.260 -4.150 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.199 2.922 -5.893 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.401 0.806 -7.887 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.115 1.935 -7.398 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.983 0.207 -6.995 1.00 0.00 H new ATOM 293 N ALA A 18 -0.660 0.733 -2.174 1.00 0.00 N ATOM 294 CA ALA A 18 0.301 1.024 -1.063 1.00 0.00 C ATOM 295 C ALA A 18 1.450 0.007 -1.126 1.00 0.00 C ATOM 296 O ALA A 18 2.590 0.364 -0.895 1.00 0.00 O ATOM 297 CB ALA A 18 -0.487 0.890 0.244 1.00 0.00 C ATOM 0 H ALA A 18 -1.584 0.427 -1.868 1.00 0.00 H new ATOM 0 HA ALA A 18 0.732 2.022 -1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.172 1.093 1.088 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.311 1.603 0.247 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.883 -0.122 0.328 1.00 0.00 H new ATOM 303 N LYS A 19 1.159 -1.239 -1.452 1.00 0.00 N ATOM 304 CA LYS A 19 2.230 -2.285 -1.553 1.00 0.00 C ATOM 305 C LYS A 19 3.189 -1.967 -2.720 1.00 0.00 C ATOM 306 O LYS A 19 4.259 -2.540 -2.798 1.00 0.00 O ATOM 307 CB LYS A 19 1.508 -3.622 -1.769 1.00 0.00 C ATOM 308 CG LYS A 19 2.301 -4.759 -1.111 1.00 0.00 C ATOM 309 CD LYS A 19 1.385 -5.961 -0.847 1.00 0.00 C ATOM 310 CE LYS A 19 1.815 -6.669 0.444 1.00 0.00 C ATOM 311 NZ LYS A 19 1.428 -8.103 0.287 1.00 0.00 N ATOM 0 H LYS A 19 0.217 -1.574 -1.653 1.00 0.00 H new ATOM 0 HA LYS A 19 2.842 -2.320 -0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.504 -3.575 -1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.396 -3.816 -2.836 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.127 -5.057 -1.757 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.738 -4.413 -0.174 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.350 -5.630 -0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.430 -6.656 -1.686 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.889 -6.572 0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.325 -6.227 1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.699 -8.631 1.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.399 -8.172 0.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.916 -8.506 -0.539 1.00 0.00 H new ATOM 325 N ARG A 20 2.827 -1.064 -3.608 1.00 0.00 N ATOM 326 CA ARG A 20 3.700 -0.682 -4.760 1.00 0.00 C ATOM 327 C ARG A 20 4.508 0.558 -4.349 1.00 0.00 C ATOM 328 O ARG A 20 5.684 0.651 -4.652 1.00 0.00 O ATOM 329 CB ARG A 20 2.757 -0.365 -5.926 1.00 0.00 C ATOM 330 CG ARG A 20 2.325 -1.663 -6.615 1.00 0.00 C ATOM 331 CD ARG A 20 2.582 -1.577 -8.126 1.00 0.00 C ATOM 332 NE ARG A 20 1.234 -1.635 -8.763 1.00 0.00 N ATOM 333 CZ ARG A 20 0.774 -0.612 -9.439 1.00 0.00 C ATOM 334 NH1 ARG A 20 0.356 0.453 -8.804 1.00 0.00 N ATOM 335 NH2 ARG A 20 0.738 -0.667 -10.746 1.00 0.00 N ATOM 0 H ARG A 20 1.938 -0.566 -3.576 1.00 0.00 H new ATOM 0 HA ARG A 20 4.398 -1.468 -5.048 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.881 0.172 -5.561 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.256 0.288 -6.642 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.873 -2.506 -6.194 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.267 -1.846 -6.429 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.099 -0.653 -8.384 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.212 -2.400 -8.465 1.00 0.00 H new ATOM 0 HE ARG A 20 0.667 -2.478 -8.671 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.389 0.485 -7.785 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.003 1.251 -9.328 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.067 -1.502 -11.231 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.381 0.125 -11.280 1.00 0.00 H new ATOM 349 N SER A 21 3.890 1.497 -3.660 1.00 0.00 N ATOM 350 CA SER A 21 4.613 2.732 -3.215 1.00 0.00 C ATOM 351 C SER A 21 5.640 2.407 -2.119 1.00 0.00 C ATOM 352 O SER A 21 6.600 3.141 -1.973 1.00 0.00 O ATOM 353 CB SER A 21 3.560 3.709 -2.686 1.00 0.00 C ATOM 354 OG SER A 21 4.045 5.036 -2.866 1.00 0.00 O ATOM 0 H SER A 21 2.908 1.456 -3.387 1.00 0.00 H new ATOM 0 HA SER A 21 5.163 3.167 -4.049 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.618 3.575 -3.217 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.362 3.518 -1.631 1.00 0.00 H new ATOM 0 HG SER A 21 3.381 5.675 -2.533 1.00 0.00 H new ATOM 360 N ILE A 22 5.461 1.340 -1.364 1.00 0.00 N ATOM 361 CA ILE A 22 6.439 0.978 -0.286 1.00 0.00 C ATOM 362 C ILE A 22 7.838 0.761 -0.888 1.00 0.00 C ATOM 363 O ILE A 22 8.812 1.198 -0.306 1.00 0.00 O ATOM 364 CB ILE A 22 5.879 -0.267 0.432 1.00 0.00 C ATOM 365 CG1 ILE A 22 6.600 -0.431 1.776 1.00 0.00 C ATOM 366 CG2 ILE A 22 6.049 -1.542 -0.403 1.00 0.00 C ATOM 367 CD1 ILE A 22 5.817 -1.388 2.680 1.00 0.00 C ATOM 0 H ILE A 22 4.671 0.701 -1.453 1.00 0.00 H new ATOM 0 HA ILE A 22 6.559 1.779 0.444 1.00 0.00 H new ATOM 0 HB ILE A 22 4.810 -0.118 0.584 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.607 -0.815 1.613 1.00 0.00 H new ATOM 0 HG13 ILE A 22 6.703 0.539 2.263 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.640 -2.392 0.143 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.520 -1.430 -1.349 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.108 -1.711 -0.597 1.00 0.00 H new ATOM 0 HD11 ILE A 22 6.337 -1.497 3.631 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.819 -0.987 2.856 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.737 -2.362 2.196 1.00 0.00 H new ATOM 379 N LYS A 23 7.934 0.115 -2.034 1.00 0.00 N ATOM 380 CA LYS A 23 9.260 -0.121 -2.695 1.00 0.00 C ATOM 381 C LYS A 23 9.873 1.251 -3.022 1.00 0.00 C ATOM 382 O LYS A 23 11.064 1.448 -2.887 1.00 0.00 O ATOM 383 CB LYS A 23 8.957 -0.922 -3.966 1.00 0.00 C ATOM 384 CG LYS A 23 10.250 -1.416 -4.624 1.00 0.00 C ATOM 385 CD LYS A 23 10.058 -1.535 -6.141 1.00 0.00 C ATOM 386 CE LYS A 23 9.434 -2.890 -6.505 1.00 0.00 C ATOM 387 NZ LYS A 23 7.955 -2.678 -6.550 1.00 0.00 N ATOM 0 H LYS A 23 7.135 -0.263 -2.544 1.00 0.00 H new ATOM 0 HA LYS A 23 9.968 -0.667 -2.072 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.321 -1.773 -3.721 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.402 -0.300 -4.668 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.065 -0.726 -4.406 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.532 -2.383 -4.208 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.418 -0.727 -6.496 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.019 -1.425 -6.644 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.805 -3.242 -7.468 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.695 -3.648 -5.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.483 -3.399 -5.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.728 -1.732 -6.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.623 -2.755 -7.533 1.00 0.00 H new ATOM 401 N THR A 24 9.062 2.200 -3.430 1.00 0.00 N ATOM 402 CA THR A 24 9.575 3.569 -3.747 1.00 0.00 C ATOM 403 C THR A 24 10.053 4.185 -2.422 1.00 0.00 C ATOM 404 O THR A 24 11.102 4.802 -2.375 1.00 0.00 O ATOM 405 CB THR A 24 8.393 4.353 -4.337 1.00 0.00 C ATOM 406 OG1 THR A 24 7.783 3.589 -5.370 1.00 0.00 O ATOM 407 CG2 THR A 24 8.871 5.684 -4.924 1.00 0.00 C ATOM 0 H THR A 24 8.057 2.081 -3.557 1.00 0.00 H new ATOM 0 HA THR A 24 10.401 3.573 -4.458 1.00 0.00 H new ATOM 0 HB THR A 24 7.676 4.549 -3.540 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.028 4.089 -5.745 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.020 6.226 -5.337 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.335 6.282 -4.140 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.598 5.493 -5.713 1.00 0.00 H new ATOM 415 N LEU A 25 9.289 4.000 -1.366 1.00 0.00 N ATOM 416 CA LEU A 25 9.640 4.535 -0.012 1.00 0.00 C ATOM 417 C LEU A 25 10.947 3.891 0.480 1.00 0.00 C ATOM 418 O LEU A 25 11.901 4.600 0.744 1.00 0.00 O ATOM 419 CB LEU A 25 8.463 4.170 0.907 1.00 0.00 C ATOM 420 CG LEU A 25 7.858 5.432 1.525 1.00 0.00 C ATOM 421 CD1 LEU A 25 6.868 6.066 0.544 1.00 0.00 C ATOM 422 CD2 LEU A 25 7.121 5.058 2.814 1.00 0.00 C ATOM 0 H LEU A 25 8.410 3.483 -1.392 1.00 0.00 H new ATOM 0 HA LEU A 25 9.800 5.613 -0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.702 3.635 0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.803 3.499 1.695 1.00 0.00 H new ATOM 0 HG LEU A 25 8.654 6.144 1.745 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.440 6.964 0.989 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.387 6.329 -0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.071 5.356 0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.688 5.954 3.259 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.328 4.346 2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.822 4.607 3.516 1.00 0.00 H new ATOM 434 N GLU A 26 10.989 2.578 0.591 1.00 0.00 N ATOM 435 CA GLU A 26 12.224 1.860 1.057 1.00 0.00 C ATOM 436 C GLU A 26 13.423 2.155 0.145 1.00 0.00 C ATOM 437 O GLU A 26 14.533 2.263 0.634 1.00 0.00 O ATOM 438 CB GLU A 26 11.902 0.356 1.117 1.00 0.00 C ATOM 439 CG GLU A 26 11.449 -0.214 -0.236 1.00 0.00 C ATOM 440 CD GLU A 26 12.550 -0.986 -0.981 1.00 0.00 C ATOM 441 OE1 GLU A 26 13.466 -1.490 -0.352 1.00 0.00 O ATOM 442 OE2 GLU A 26 12.450 -1.072 -2.194 1.00 0.00 O ATOM 0 H GLU A 26 10.204 1.964 0.374 1.00 0.00 H new ATOM 0 HA GLU A 26 12.510 2.212 2.048 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.785 -0.186 1.456 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.120 0.186 1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.599 -0.876 -0.075 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.101 0.604 -0.867 1.00 0.00 H new