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= 0.025 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0158 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.960 -0.131 -3.231 1.00 0.00 N ATOM 131 CA ILE A 10 -11.901 0.782 -3.769 1.00 0.00 C ATOM 132 C ILE A 10 -10.733 0.882 -2.769 1.00 0.00 C ATOM 133 O ILE A 10 -9.594 1.009 -3.175 1.00 0.00 O ATOM 134 CB ILE A 10 -12.606 2.128 -4.019 1.00 0.00 C ATOM 135 CG1 ILE A 10 -11.722 3.032 -4.896 1.00 0.00 C ATOM 136 CG2 ILE A 10 -13.009 2.837 -2.718 1.00 0.00 C ATOM 137 CD1 ILE A 10 -10.691 3.832 -4.087 1.00 0.00 C ATOM 0 HA ILE A 10 -11.455 0.421 -4.696 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.535 1.917 -4.549 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.201 2.418 -5.631 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.357 3.724 -5.450 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.502 3.780 -2.955 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.693 2.202 -2.154 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.119 3.033 -2.120 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.099 4.450 -4.762 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.207 4.470 -3.370 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.034 3.145 -3.554 1.00 0.00 H new ATOM 149 N SER A 11 -11.005 0.815 -1.483 1.00 0.00 N ATOM 150 CA SER A 11 -9.920 0.892 -0.448 1.00 0.00 C ATOM 151 C SER A 11 -8.988 -0.322 -0.590 1.00 0.00 C ATOM 152 O SER A 11 -7.789 -0.188 -0.425 1.00 0.00 O ATOM 153 CB SER A 11 -10.604 0.904 0.924 1.00 0.00 C ATOM 154 OG SER A 11 -11.761 1.733 0.896 1.00 0.00 O ATOM 0 H SER A 11 -11.946 0.709 -1.103 1.00 0.00 H new ATOM 0 HA SER A 11 -9.314 1.790 -0.570 1.00 0.00 H new ATOM 0 HB2 SER A 11 -10.883 -0.111 1.207 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.908 1.266 1.681 1.00 0.00 H new ATOM 0 HG SER A 11 -12.188 1.729 1.778 1.00 0.00 H new ATOM 160 N ARG A 12 -9.522 -1.486 -0.910 1.00 0.00 N ATOM 161 CA ARG A 12 -8.676 -2.710 -1.089 1.00 0.00 C ATOM 162 C ARG A 12 -7.777 -2.443 -2.306 1.00 0.00 C ATOM 163 O ARG A 12 -6.590 -2.707 -2.278 1.00 0.00 O ATOM 164 CB ARG A 12 -9.631 -3.884 -1.356 1.00 0.00 C ATOM 165 CG ARG A 12 -9.296 -5.063 -0.435 1.00 0.00 C ATOM 166 CD ARG A 12 -9.359 -6.375 -1.225 1.00 0.00 C ATOM 167 NE ARG A 12 -9.092 -7.456 -0.230 1.00 0.00 N ATOM 168 CZ ARG A 12 -9.885 -8.492 -0.148 1.00 0.00 C ATOM 169 NH1 ARG A 12 -10.973 -8.422 0.576 1.00 0.00 N ATOM 170 NH2 ARG A 12 -9.582 -9.591 -0.790 1.00 0.00 N ATOM 0 H ARG A 12 -10.520 -1.636 -1.055 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.060 -2.942 -0.221 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -10.661 -3.568 -1.193 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -9.554 -4.194 -2.398 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.301 -4.932 -0.009 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.998 -5.096 0.398 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.335 -6.505 -1.692 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.619 -6.387 -2.025 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.285 -7.386 0.390 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.200 -7.561 1.074 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.594 -9.228 0.642 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.731 -9.636 -1.351 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.197 -10.403 -0.730 1.00 0.00 H new ATOM 184 N PHE A 13 -8.358 -1.899 -3.358 1.00 0.00 N ATOM 185 CA PHE A 13 -7.600 -1.562 -4.605 1.00 0.00 C ATOM 186 C PHE A 13 -6.536 -0.509 -4.233 1.00 0.00 C ATOM 187 O PHE A 13 -5.415 -0.584 -4.702 1.00 0.00 O ATOM 188 CB PHE A 13 -8.679 -1.066 -5.588 1.00 0.00 C ATOM 189 CG PHE A 13 -8.190 0.011 -6.532 1.00 0.00 C ATOM 190 CD1 PHE A 13 -7.351 -0.311 -7.606 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.586 1.339 -6.326 1.00 0.00 C ATOM 192 CE1 PHE A 13 -6.910 0.696 -8.474 1.00 0.00 C ATOM 193 CE2 PHE A 13 -8.144 2.344 -7.192 1.00 0.00 C ATOM 194 CZ PHE A 13 -7.307 2.022 -8.267 1.00 0.00 C ATOM 0 H PHE A 13 -9.351 -1.671 -3.400 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.055 -2.386 -5.066 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.043 -1.911 -6.172 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.527 -0.682 -5.020 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.044 -1.334 -7.765 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.233 1.587 -5.498 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.263 0.449 -9.303 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.448 3.368 -7.032 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.967 2.798 -8.937 1.00 0.00 H new ATOM 204 N ARG A 14 -6.883 0.445 -3.389 1.00 0.00 N ATOM 205 CA ARG A 14 -5.916 1.504 -2.951 1.00 0.00 C ATOM 206 C ARG A 14 -4.719 0.843 -2.249 1.00 0.00 C ATOM 207 O ARG A 14 -3.597 1.289 -2.413 1.00 0.00 O ATOM 208 CB ARG A 14 -6.668 2.420 -1.977 1.00 0.00 C ATOM 209 CG ARG A 14 -7.272 3.605 -2.736 1.00 0.00 C ATOM 210 CD ARG A 14 -7.742 4.670 -1.740 1.00 0.00 C ATOM 211 NE ARG A 14 -7.511 5.986 -2.407 1.00 0.00 N ATOM 212 CZ ARG A 14 -6.479 6.720 -2.073 1.00 0.00 C ATOM 213 NH1 ARG A 14 -6.514 7.424 -0.971 1.00 0.00 N ATOM 214 NH2 ARG A 14 -5.422 6.744 -2.845 1.00 0.00 N ATOM 0 H ARG A 14 -7.814 0.531 -2.981 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.538 2.076 -3.799 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.456 1.860 -1.473 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.988 2.780 -1.205 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.533 4.029 -3.415 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.110 3.269 -3.347 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.795 4.537 -1.494 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.185 4.603 -0.805 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.158 6.314 -3.124 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.342 7.400 -0.376 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.713 7.997 -0.706 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.404 6.192 -3.703 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.616 7.314 -2.589 1.00 0.00 H new ATOM 228 N ARG A 15 -4.950 -0.207 -1.488 1.00 0.00 N ATOM 229 CA ARG A 15 -3.840 -0.921 -0.777 1.00 0.00 C ATOM 230 C ARG A 15 -2.893 -1.542 -1.811 1.00 0.00 C ATOM 231 O ARG A 15 -1.692 -1.544 -1.617 1.00 0.00 O ATOM 232 CB ARG A 15 -4.488 -2.017 0.076 1.00 0.00 C ATOM 233 CG ARG A 15 -5.010 -1.410 1.379 1.00 0.00 C ATOM 234 CD ARG A 15 -6.316 -2.095 1.780 1.00 0.00 C ATOM 235 NE ARG A 15 -6.641 -1.520 3.114 1.00 0.00 N ATOM 236 CZ ARG A 15 -7.724 -0.808 3.287 1.00 0.00 C ATOM 237 NH1 ARG A 15 -7.719 0.465 2.983 1.00 0.00 N ATOM 238 NH2 ARG A 15 -8.804 -1.374 3.765 1.00 0.00 N ATOM 0 H ARG A 15 -5.876 -0.603 -1.329 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.263 -0.240 -0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.306 -2.484 -0.473 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.762 -2.800 0.293 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.269 -1.528 2.169 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.173 -0.340 1.253 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.108 -1.895 1.058 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.197 -3.177 1.832 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.013 -1.683 3.901 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.873 0.898 2.613 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.561 1.024 3.116 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.798 -2.366 4.001 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.651 -0.822 3.902 1.00 0.00 H new ATOM 252 N LYS A 16 -3.422 -2.055 -2.902 1.00 0.00 N ATOM 253 CA LYS A 16 -2.557 -2.666 -3.961 1.00 0.00 C ATOM 254 C LYS A 16 -1.702 -1.555 -4.588 1.00 0.00 C ATOM 255 O LYS A 16 -0.529 -1.758 -4.844 1.00 0.00 O ATOM 256 CB LYS A 16 -3.502 -3.307 -4.984 1.00 0.00 C ATOM 257 CG LYS A 16 -2.757 -4.382 -5.781 1.00 0.00 C ATOM 258 CD LYS A 16 -2.643 -5.670 -4.957 1.00 0.00 C ATOM 259 CE LYS A 16 -1.564 -6.578 -5.563 1.00 0.00 C ATOM 260 NZ LYS A 16 -2.153 -7.949 -5.623 1.00 0.00 N ATOM 0 H LYS A 16 -4.422 -2.075 -3.102 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.879 -3.425 -3.569 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.358 -3.748 -4.474 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.891 -2.545 -5.660 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.284 -4.584 -6.714 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.763 -4.023 -6.048 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.392 -5.431 -3.923 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.601 -6.189 -4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.280 -6.233 -6.557 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.661 -6.569 -4.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.458 -8.608 -6.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.406 -8.260 -4.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.005 -7.935 -6.219 1.00 0.00 H new ATOM 274 N ILE A 17 -2.276 -0.391 -4.818 1.00 0.00 N ATOM 275 CA ILE A 17 -1.507 0.754 -5.410 1.00 0.00 C ATOM 276 C ILE A 17 -0.366 1.083 -4.432 1.00 0.00 C ATOM 277 O ILE A 17 0.752 1.332 -4.843 1.00 0.00 O ATOM 278 CB ILE A 17 -2.480 1.940 -5.532 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.622 1.610 -6.503 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.745 3.180 -6.052 1.00 0.00 C ATOM 281 CD1 ILE A 17 -4.853 2.452 -6.157 1.00 0.00 C ATOM 0 H ILE A 17 -3.255 -0.186 -4.618 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.091 0.525 -6.391 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.889 2.136 -4.541 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.310 1.809 -7.528 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.867 0.549 -6.445 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.446 4.011 -6.133 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.946 3.446 -5.360 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.320 2.966 -7.033 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.662 2.215 -6.848 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.170 2.231 -5.138 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.605 3.510 -6.238 1.00 0.00 H new ATOM 293 N ALA A 18 -0.660 1.065 -3.148 1.00 0.00 N ATOM 294 CA ALA A 18 0.369 1.353 -2.103 1.00 0.00 C ATOM 295 C ALA A 18 1.409 0.224 -2.102 1.00 0.00 C ATOM 296 O ALA A 18 2.580 0.496 -1.947 1.00 0.00 O ATOM 297 CB ALA A 18 -0.380 1.422 -0.768 1.00 0.00 C ATOM 0 H ALA A 18 -1.588 0.858 -2.779 1.00 0.00 H new ATOM 0 HA ALA A 18 0.898 2.288 -2.286 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.327 1.631 0.035 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.127 2.215 -0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.874 0.469 -0.578 1.00 0.00 H new ATOM 303 N LYS A 19 1.001 -1.018 -2.279 1.00 0.00 N ATOM 304 CA LYS A 19 1.965 -2.172 -2.301 1.00 0.00 C ATOM 305 C LYS A 19 3.087 -1.934 -3.325 1.00 0.00 C ATOM 306 O LYS A 19 4.201 -2.384 -3.129 1.00 0.00 O ATOM 307 CB LYS A 19 1.161 -3.411 -2.711 1.00 0.00 C ATOM 308 CG LYS A 19 1.413 -4.558 -1.725 1.00 0.00 C ATOM 309 CD LYS A 19 0.108 -5.316 -1.465 1.00 0.00 C ATOM 310 CE LYS A 19 -0.841 -4.444 -0.633 1.00 0.00 C ATOM 311 NZ LYS A 19 -1.425 -5.335 0.411 1.00 0.00 N ATOM 0 H LYS A 19 0.025 -1.283 -2.411 1.00 0.00 H new ATOM 0 HA LYS A 19 2.429 -2.293 -1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.098 -3.171 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.443 -3.719 -3.718 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.164 -5.237 -2.128 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.808 -4.164 -0.789 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.363 -5.583 -2.411 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.316 -6.248 -0.939 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.305 -3.612 -0.177 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.623 -4.015 -1.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.080 -4.789 1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.940 -6.114 -0.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.662 -5.724 1.002 1.00 0.00 H new ATOM 325 N ARG A 20 2.801 -1.235 -4.401 1.00 0.00 N ATOM 326 CA ARG A 20 3.843 -0.957 -5.439 1.00 0.00 C ATOM 327 C ARG A 20 4.597 0.350 -5.135 1.00 0.00 C ATOM 328 O ARG A 20 5.671 0.552 -5.667 1.00 0.00 O ATOM 329 CB ARG A 20 3.090 -0.879 -6.770 1.00 0.00 C ATOM 330 CG ARG A 20 2.927 -2.292 -7.339 1.00 0.00 C ATOM 331 CD ARG A 20 1.531 -2.451 -7.950 1.00 0.00 C ATOM 332 NE ARG A 20 1.687 -3.470 -9.030 1.00 0.00 N ATOM 333 CZ ARG A 20 1.886 -3.099 -10.268 1.00 0.00 C ATOM 334 NH1 ARG A 20 0.862 -2.832 -11.039 1.00 0.00 N ATOM 335 NH2 ARG A 20 3.109 -2.999 -10.726 1.00 0.00 N ATOM 0 H ARG A 20 1.881 -0.843 -4.604 1.00 0.00 H new ATOM 0 HA ARG A 20 4.605 -1.736 -5.463 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.113 -0.418 -6.623 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.636 -0.251 -7.474 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.688 -2.478 -8.097 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.075 -3.030 -6.551 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.809 -2.778 -7.202 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.167 -1.505 -8.351 1.00 0.00 H new ATOM 0 HE ARG A 20 1.638 -4.463 -8.801 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.087 -2.914 -10.673 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.013 -2.542 -12.005 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.900 -3.210 -10.118 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.270 -2.710 -11.691 1.00 0.00 H new ATOM 349 N SER A 21 4.065 1.220 -4.303 1.00 0.00 N ATOM 350 CA SER A 21 4.750 2.508 -3.960 1.00 0.00 C ATOM 351 C SER A 21 5.500 2.383 -2.622 1.00 0.00 C ATOM 352 O SER A 21 6.586 2.916 -2.488 1.00 0.00 O ATOM 353 CB SER A 21 3.638 3.560 -3.864 1.00 0.00 C ATOM 354 OG SER A 21 4.128 4.812 -4.331 1.00 0.00 O ATOM 0 H SER A 21 3.166 1.086 -3.839 1.00 0.00 H new ATOM 0 HA SER A 21 5.492 2.780 -4.711 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.777 3.250 -4.457 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.298 3.652 -2.833 1.00 0.00 H new ATOM 0 HG SER A 21 3.417 5.484 -4.272 1.00 0.00 H new ATOM 360 N ILE A 22 4.931 1.690 -1.655 1.00 0.00 N ATOM 361 CA ILE A 22 5.575 1.502 -0.311 1.00 0.00 C ATOM 362 C ILE A 22 7.006 0.967 -0.480 1.00 0.00 C ATOM 363 O ILE A 22 7.913 1.479 0.150 1.00 0.00 O ATOM 364 CB ILE A 22 4.662 0.527 0.463 1.00 0.00 C ATOM 365 CG1 ILE A 22 3.369 1.244 0.878 1.00 0.00 C ATOM 366 CG2 ILE A 22 5.350 -0.003 1.727 1.00 0.00 C ATOM 367 CD1 ILE A 22 2.268 0.220 1.175 1.00 0.00 C ATOM 0 H ILE A 22 4.022 1.236 -1.747 1.00 0.00 H new ATOM 0 HA ILE A 22 5.673 2.437 0.240 1.00 0.00 H new ATOM 0 HB ILE A 22 4.441 -0.312 -0.198 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.552 1.858 1.760 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.046 1.916 0.083 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.679 -0.686 2.247 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.263 -0.531 1.450 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.598 0.831 2.383 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.356 0.741 1.468 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.075 -0.376 0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.589 -0.434 1.986 1.00 0.00 H new ATOM 379 N LYS A 23 7.209 -0.030 -1.318 1.00 0.00 N ATOM 380 CA LYS A 23 8.579 -0.605 -1.547 1.00 0.00 C ATOM 381 C LYS A 23 9.566 0.489 -1.983 1.00 0.00 C ATOM 382 O LYS A 23 10.724 0.447 -1.607 1.00 0.00 O ATOM 383 CB LYS A 23 8.443 -1.667 -2.644 1.00 0.00 C ATOM 384 CG LYS A 23 8.222 -3.044 -2.007 1.00 0.00 C ATOM 385 CD LYS A 23 8.328 -4.139 -3.071 1.00 0.00 C ATOM 386 CE LYS A 23 7.058 -4.155 -3.932 1.00 0.00 C ATOM 387 NZ LYS A 23 7.512 -4.106 -5.354 1.00 0.00 N ATOM 0 H LYS A 23 6.470 -0.476 -1.861 1.00 0.00 H new ATOM 0 HA LYS A 23 8.968 -1.041 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.608 -1.421 -3.300 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.340 -1.682 -3.262 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.961 -3.214 -1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.241 -3.081 -1.533 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.202 -3.965 -3.699 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.467 -5.109 -2.594 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.472 -5.054 -3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.420 -3.303 -3.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.684 -4.115 -5.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.059 -3.236 -5.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.109 -4.933 -5.556 1.00 0.00 H new ATOM 401 N THR A 24 9.124 1.458 -2.756 1.00 0.00 N ATOM 402 CA THR A 24 10.030 2.560 -3.207 1.00 0.00 C ATOM 403 C THR A 24 10.277 3.509 -2.026 1.00 0.00 C ATOM 404 O THR A 24 11.362 4.042 -1.902 1.00 0.00 O ATOM 405 CB THR A 24 9.348 3.306 -4.364 1.00 0.00 C ATOM 406 OG1 THR A 24 8.589 2.409 -5.167 1.00 0.00 O ATOM 407 CG2 THR A 24 10.421 3.977 -5.225 1.00 0.00 C ATOM 0 H THR A 24 8.165 1.530 -3.095 1.00 0.00 H new ATOM 0 HA THR A 24 10.986 2.165 -3.549 1.00 0.00 H new ATOM 0 HB THR A 24 8.672 4.055 -3.951 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.162 2.905 -5.897 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.946 4.509 -6.049 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.988 4.682 -4.616 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.095 3.218 -5.623 1.00 0.00 H new ATOM 415 N LEU A 25 9.301 3.709 -1.166 1.00 0.00 N ATOM 416 CA LEU A 25 9.479 4.610 0.018 1.00 0.00 C ATOM 417 C LEU A 25 10.489 3.965 0.981 1.00 0.00 C ATOM 418 O LEU A 25 11.274 4.658 1.592 1.00 0.00 O ATOM 419 CB LEU A 25 8.101 4.730 0.684 1.00 0.00 C ATOM 420 CG LEU A 25 8.105 5.866 1.715 1.00 0.00 C ATOM 421 CD1 LEU A 25 6.798 6.657 1.620 1.00 0.00 C ATOM 422 CD2 LEU A 25 8.238 5.287 3.127 1.00 0.00 C ATOM 0 H LEU A 25 8.378 3.280 -1.237 1.00 0.00 H new ATOM 0 HA LEU A 25 9.854 5.594 -0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.339 4.919 -0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.841 3.790 1.170 1.00 0.00 H new ATOM 0 HG LEU A 25 8.948 6.525 1.509 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.806 7.463 2.354 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.700 7.079 0.620 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.956 5.994 1.818 1.00 0.00 H new ATOM 0 HD21 LEU A 25 8.240 6.099 3.854 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.398 4.622 3.328 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.170 4.728 3.205 1.00 0.00 H new ATOM 434 N GLU A 26 10.460 2.658 1.106 1.00 0.00 N ATOM 435 CA GLU A 26 11.396 1.919 2.013 1.00 0.00 C ATOM 436 C GLU A 26 12.765 1.739 1.348 1.00 0.00 C ATOM 437 O GLU A 26 13.780 1.997 1.969 1.00 0.00 O ATOM 438 CB GLU A 26 10.757 0.545 2.249 1.00 0.00 C ATOM 439 CG GLU A 26 9.405 0.677 2.956 1.00 0.00 C ATOM 440 CD GLU A 26 8.589 -0.611 2.787 1.00 0.00 C ATOM 441 OE1 GLU A 26 8.323 -1.000 1.659 1.00 0.00 O ATOM 442 OE2 GLU A 26 8.239 -1.188 3.801 1.00 0.00 O ATOM 0 H GLU A 26 9.808 2.057 0.602 1.00 0.00 H new ATOM 0 HA GLU A 26 11.552 2.465 2.943 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.623 0.035 1.295 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.426 -0.072 2.850 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.559 0.882 4.015 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.853 1.522 2.545 1.00 0.00 H new