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 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.943 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -13.089 -0.101 -4.680 1.00 0.00 N ATOM 131 CA ILE A 10 -11.730 0.441 -4.988 1.00 0.00 C ATOM 132 C ILE A 10 -10.784 0.324 -3.779 1.00 0.00 C ATOM 133 O ILE A 10 -9.594 0.191 -3.969 1.00 0.00 O ATOM 134 CB ILE A 10 -12.005 1.894 -5.415 1.00 0.00 C ATOM 135 CG1 ILE A 10 -10.866 2.420 -6.299 1.00 0.00 C ATOM 136 CG2 ILE A 10 -12.245 2.833 -4.224 1.00 0.00 C ATOM 137 CD1 ILE A 10 -9.608 2.775 -5.496 1.00 0.00 C ATOM 0 HA ILE A 10 -11.211 -0.113 -5.770 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.930 1.882 -5.992 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.615 1.667 -7.046 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -11.209 3.303 -6.839 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.433 3.843 -4.589 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.108 2.486 -3.655 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.365 2.838 -3.581 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.836 3.141 -6.173 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.848 3.549 -4.767 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.245 1.888 -4.978 1.00 0.00 H new ATOM 149 N SER A 11 -11.287 0.372 -2.565 1.00 0.00 N ATOM 150 CA SER A 11 -10.429 0.265 -1.333 1.00 0.00 C ATOM 151 C SER A 11 -9.482 -0.940 -1.392 1.00 0.00 C ATOM 152 O SER A 11 -8.310 -0.808 -1.086 1.00 0.00 O ATOM 153 CB SER A 11 -11.404 0.113 -0.165 1.00 0.00 C ATOM 154 OG SER A 11 -11.938 1.387 0.171 1.00 0.00 O ATOM 0 H SER A 11 -12.282 0.484 -2.371 1.00 0.00 H new ATOM 0 HA SER A 11 -9.792 1.144 -1.232 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.208 -0.571 -0.435 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.893 -0.319 0.696 1.00 0.00 H new ATOM 0 HG SER A 11 -12.565 1.292 0.918 1.00 0.00 H new ATOM 160 N ARG A 12 -9.986 -2.090 -1.788 1.00 0.00 N ATOM 161 CA ARG A 12 -9.148 -3.332 -1.894 1.00 0.00 C ATOM 162 C ARG A 12 -7.980 -3.116 -2.875 1.00 0.00 C ATOM 163 O ARG A 12 -6.914 -3.671 -2.698 1.00 0.00 O ATOM 164 CB ARG A 12 -10.088 -4.449 -2.375 1.00 0.00 C ATOM 165 CG ARG A 12 -10.742 -4.094 -3.719 1.00 0.00 C ATOM 166 CD ARG A 12 -10.065 -4.871 -4.852 1.00 0.00 C ATOM 167 NE ARG A 12 -10.412 -4.126 -6.095 1.00 0.00 N ATOM 168 CZ ARG A 12 -11.101 -4.706 -7.039 1.00 0.00 C ATOM 169 NH1 ARG A 12 -10.568 -5.685 -7.726 1.00 0.00 N ATOM 170 NH2 ARG A 12 -12.320 -4.297 -7.282 1.00 0.00 N ATOM 0 H ARG A 12 -10.964 -2.221 -2.047 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.700 -3.594 -0.936 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -9.528 -5.379 -2.476 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -10.862 -4.622 -1.627 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -11.806 -4.331 -3.689 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -10.659 -3.023 -3.901 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.985 -4.917 -4.708 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.425 -5.899 -4.895 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.110 -3.158 -6.208 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.617 -5.992 -7.522 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.104 -6.141 -8.465 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.720 -3.534 -6.736 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.870 -4.741 -8.017 1.00 0.00 H new ATOM 184 N PHE A 13 -8.183 -2.308 -3.889 1.00 0.00 N ATOM 185 CA PHE A 13 -7.124 -2.006 -4.902 1.00 0.00 C ATOM 186 C PHE A 13 -6.317 -0.793 -4.397 1.00 0.00 C ATOM 187 O PHE A 13 -5.120 -0.726 -4.603 1.00 0.00 O ATOM 188 CB PHE A 13 -7.919 -1.771 -6.201 1.00 0.00 C ATOM 189 CG PHE A 13 -7.275 -0.779 -7.142 1.00 0.00 C ATOM 190 CD1 PHE A 13 -6.101 -1.100 -7.835 1.00 0.00 C ATOM 191 CD2 PHE A 13 -7.873 0.472 -7.320 1.00 0.00 C ATOM 192 CE1 PHE A 13 -5.527 -0.166 -8.705 1.00 0.00 C ATOM 193 CE2 PHE A 13 -7.299 1.407 -8.188 1.00 0.00 C ATOM 194 CZ PHE A 13 -6.126 1.087 -8.880 1.00 0.00 C ATOM 0 H PHE A 13 -9.068 -1.831 -4.060 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.383 -2.787 -5.073 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.040 -2.723 -6.719 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.918 -1.418 -5.945 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.639 -2.067 -7.698 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.780 0.717 -6.787 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.622 -0.412 -9.241 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.761 2.374 -8.324 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.682 1.808 -9.550 1.00 0.00 H new ATOM 204 N ARG A 14 -6.971 0.142 -3.735 1.00 0.00 N ATOM 205 CA ARG A 14 -6.312 1.367 -3.177 1.00 0.00 C ATOM 206 C ARG A 14 -5.171 0.955 -2.234 1.00 0.00 C ATOM 207 O ARG A 14 -4.079 1.486 -2.330 1.00 0.00 O ATOM 208 CB ARG A 14 -7.423 2.102 -2.415 1.00 0.00 C ATOM 209 CG ARG A 14 -6.991 3.522 -2.043 1.00 0.00 C ATOM 210 CD ARG A 14 -7.910 4.063 -0.942 1.00 0.00 C ATOM 211 NE ARG A 14 -7.004 4.491 0.164 1.00 0.00 N ATOM 212 CZ ARG A 14 -7.004 3.867 1.314 1.00 0.00 C ATOM 213 NH1 ARG A 14 -8.048 3.956 2.100 1.00 0.00 N ATOM 214 NH2 ARG A 14 -5.957 3.167 1.669 1.00 0.00 N ATOM 0 H ARG A 14 -7.974 0.099 -3.555 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.872 2.000 -3.948 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.323 2.142 -3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.676 1.547 -1.511 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.956 3.521 -1.700 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.036 4.169 -2.919 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.507 4.900 -1.306 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.608 3.297 -0.603 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.376 5.282 0.021 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.856 4.510 1.814 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.053 3.472 2.998 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.148 3.110 1.051 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.950 2.678 2.564 1.00 0.00 H new ATOM 228 N ARG A 15 -5.416 0.017 -1.342 1.00 0.00 N ATOM 229 CA ARG A 15 -4.347 -0.441 -0.395 1.00 0.00 C ATOM 230 C ARG A 15 -3.190 -1.083 -1.180 1.00 0.00 C ATOM 231 O ARG A 15 -2.043 -0.918 -0.802 1.00 0.00 O ATOM 232 CB ARG A 15 -4.996 -1.446 0.565 1.00 0.00 C ATOM 233 CG ARG A 15 -4.178 -1.542 1.860 1.00 0.00 C ATOM 234 CD ARG A 15 -4.429 -0.324 2.758 1.00 0.00 C ATOM 235 NE ARG A 15 -3.257 -0.252 3.684 1.00 0.00 N ATOM 236 CZ ARG A 15 -3.425 -0.362 4.978 1.00 0.00 C ATOM 237 NH1 ARG A 15 -3.728 0.698 5.685 1.00 0.00 N ATOM 238 NH2 ARG A 15 -3.289 -1.530 5.555 1.00 0.00 N ATOM 0 H ARG A 15 -6.315 -0.451 -1.231 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.929 0.394 0.167 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.016 -1.137 0.792 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.058 -2.426 0.091 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.443 -2.454 2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.117 -1.610 1.620 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.516 0.587 2.166 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.360 -0.433 3.314 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.320 -0.116 3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.832 1.604 5.227 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.860 0.618 6.693 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.053 -2.350 4.997 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.419 -1.619 6.563 1.00 0.00 H new ATOM 252 N LYS A 16 -3.473 -1.792 -2.255 1.00 0.00 N ATOM 253 CA LYS A 16 -2.374 -2.423 -3.059 1.00 0.00 C ATOM 254 C LYS A 16 -1.496 -1.308 -3.647 1.00 0.00 C ATOM 255 O LYS A 16 -0.286 -1.438 -3.675 1.00 0.00 O ATOM 256 CB LYS A 16 -3.031 -3.256 -4.170 1.00 0.00 C ATOM 257 CG LYS A 16 -2.283 -4.582 -4.372 1.00 0.00 C ATOM 258 CD LYS A 16 -0.822 -4.335 -4.778 1.00 0.00 C ATOM 259 CE LYS A 16 -0.420 -5.237 -5.953 1.00 0.00 C ATOM 260 NZ LYS A 16 -0.480 -4.381 -7.178 1.00 0.00 N ATOM 0 H LYS A 16 -4.416 -1.959 -2.607 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.744 -3.070 -2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.072 -3.456 -3.914 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.035 -2.690 -5.101 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.315 -5.165 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.783 -5.172 -5.140 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.689 -3.289 -5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.167 -4.525 -3.928 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.582 -5.640 -5.809 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.096 -6.088 -6.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.215 -4.946 -8.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.447 -4.017 -7.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.180 -3.583 -7.077 1.00 0.00 H new ATOM 274 N ILE A 17 -2.095 -0.224 -4.095 1.00 0.00 N ATOM 275 CA ILE A 17 -1.315 0.921 -4.669 1.00 0.00 C ATOM 276 C ILE A 17 -0.385 1.445 -3.560 1.00 0.00 C ATOM 277 O ILE A 17 0.776 1.717 -3.807 1.00 0.00 O ATOM 278 CB ILE A 17 -2.346 1.983 -5.097 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.265 1.432 -6.195 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.648 3.234 -5.641 1.00 0.00 C ATOM 281 CD1 ILE A 17 -4.640 2.098 -6.100 1.00 0.00 C ATOM 0 H ILE A 17 -3.105 -0.085 -4.086 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.705 0.644 -5.529 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.931 2.241 -4.214 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.827 1.618 -7.176 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.366 0.352 -6.090 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.397 3.969 -5.936 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.008 3.659 -4.868 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.042 2.965 -6.506 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.290 1.704 -6.881 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.079 1.890 -5.124 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.532 3.175 -6.227 1.00 0.00 H new ATOM 293 N ALA A 18 -0.895 1.568 -2.350 1.00 0.00 N ATOM 294 CA ALA A 18 -0.060 2.057 -1.204 1.00 0.00 C ATOM 295 C ALA A 18 1.059 1.041 -0.928 1.00 0.00 C ATOM 296 O ALA A 18 2.177 1.432 -0.654 1.00 0.00 O ATOM 297 CB ALA A 18 -1.002 2.201 -0.001 1.00 0.00 C ATOM 0 H ALA A 18 -1.861 1.348 -2.109 1.00 0.00 H new ATOM 0 HA ALA A 18 0.414 3.015 -1.418 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.439 2.556 0.862 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.790 2.916 -0.239 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.448 1.234 0.230 1.00 0.00 H new ATOM 303 N LYS A 19 0.766 -0.241 -1.012 1.00 0.00 N ATOM 304 CA LYS A 19 1.803 -1.298 -0.775 1.00 0.00 C ATOM 305 C LYS A 19 2.955 -1.122 -1.781 1.00 0.00 C ATOM 306 O LYS A 19 4.099 -1.367 -1.447 1.00 0.00 O ATOM 307 CB LYS A 19 1.106 -2.645 -1.011 1.00 0.00 C ATOM 308 CG LYS A 19 0.894 -3.374 0.317 1.00 0.00 C ATOM 309 CD LYS A 19 2.141 -4.194 0.666 1.00 0.00 C ATOM 310 CE LYS A 19 2.823 -3.608 1.910 1.00 0.00 C ATOM 311 NZ LYS A 19 2.102 -4.166 3.094 1.00 0.00 N ATOM 0 H LYS A 19 -0.161 -0.601 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 19 2.217 -1.237 0.231 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.146 -2.484 -1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.707 -3.261 -1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.688 -2.654 1.109 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.025 -4.028 0.248 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.864 -5.232 0.848 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.835 -4.192 -0.175 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.879 -3.878 1.937 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.772 -2.519 1.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.530 -3.796 3.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.101 -3.887 3.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.173 -5.204 3.086 1.00 0.00 H new ATOM 325 N ARG A 20 2.637 -0.698 -2.986 1.00 0.00 N ATOM 326 CA ARG A 20 3.664 -0.482 -4.054 1.00 0.00 C ATOM 327 C ARG A 20 4.485 0.787 -3.769 1.00 0.00 C ATOM 328 O ARG A 20 5.690 0.770 -3.949 1.00 0.00 O ATOM 329 CB ARG A 20 2.869 -0.348 -5.361 1.00 0.00 C ATOM 330 CG ARG A 20 3.813 -0.307 -6.568 1.00 0.00 C ATOM 331 CD ARG A 20 2.999 -0.068 -7.845 1.00 0.00 C ATOM 332 NE ARG A 20 3.763 0.939 -8.642 1.00 0.00 N ATOM 333 CZ ARG A 20 3.485 2.214 -8.546 1.00 0.00 C ATOM 334 NH1 ARG A 20 2.396 2.690 -9.102 1.00 0.00 N ATOM 335 NH2 ARG A 20 4.299 3.006 -7.894 1.00 0.00 N ATOM 0 H ARG A 20 1.682 -0.488 -3.277 1.00 0.00 H new ATOM 0 HA ARG A 20 4.380 -1.303 -4.105 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.180 -1.186 -5.461 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.266 0.559 -5.334 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.550 0.486 -6.440 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.363 -1.245 -6.645 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.873 -0.994 -8.406 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.001 0.299 -7.608 1.00 0.00 H new ATOM 0 HE ARG A 20 4.508 0.630 -9.266 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.767 2.066 -9.608 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.178 3.684 -9.028 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.144 2.628 -7.465 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.088 4.001 -7.815 1.00 0.00 H new ATOM 349 N SER A 21 3.865 1.867 -3.335 1.00 0.00 N ATOM 350 CA SER A 21 4.641 3.121 -3.047 1.00 0.00 C ATOM 351 C SER A 21 5.636 2.885 -1.901 1.00 0.00 C ATOM 352 O SER A 21 6.763 3.338 -1.972 1.00 0.00 O ATOM 353 CB SER A 21 3.631 4.213 -2.675 1.00 0.00 C ATOM 354 OG SER A 21 3.914 5.380 -3.441 1.00 0.00 O ATOM 0 H SER A 21 2.861 1.932 -3.169 1.00 0.00 H new ATOM 0 HA SER A 21 5.219 3.423 -3.920 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.615 3.870 -2.871 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.692 4.437 -1.610 1.00 0.00 H new ATOM 0 HG SER A 21 3.273 6.085 -3.212 1.00 0.00 H new ATOM 360 N ILE A 22 5.227 2.179 -0.868 1.00 0.00 N ATOM 361 CA ILE A 22 6.139 1.894 0.290 1.00 0.00 C ATOM 362 C ILE A 22 7.332 1.064 -0.215 1.00 0.00 C ATOM 363 O ILE A 22 8.467 1.353 0.118 1.00 0.00 O ATOM 364 CB ILE A 22 5.312 1.101 1.318 1.00 0.00 C ATOM 365 CG1 ILE A 22 4.188 1.970 1.896 1.00 0.00 C ATOM 366 CG2 ILE A 22 6.202 0.628 2.474 1.00 0.00 C ATOM 367 CD1 ILE A 22 3.077 1.070 2.442 1.00 0.00 C ATOM 0 H ILE A 22 4.291 1.785 -0.778 1.00 0.00 H new ATOM 0 HA ILE A 22 6.528 2.805 0.745 1.00 0.00 H new ATOM 0 HB ILE A 22 4.884 0.241 0.803 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.578 2.607 2.690 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.790 2.630 1.125 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.601 0.069 3.191 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.993 -0.014 2.085 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.646 1.492 2.968 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.278 1.687 2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.681 0.452 1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.480 0.429 3.226 1.00 0.00 H new ATOM 379 N LYS A 23 7.069 0.051 -1.012 1.00 0.00 N ATOM 380 CA LYS A 23 8.161 -0.816 -1.565 1.00 0.00 C ATOM 381 C LYS A 23 9.129 0.016 -2.420 1.00 0.00 C ATOM 382 O LYS A 23 10.325 -0.199 -2.361 1.00 0.00 O ATOM 383 CB LYS A 23 7.470 -1.900 -2.404 1.00 0.00 C ATOM 384 CG LYS A 23 7.005 -3.051 -1.504 1.00 0.00 C ATOM 385 CD LYS A 23 7.986 -4.223 -1.611 1.00 0.00 C ATOM 386 CE LYS A 23 7.627 -5.306 -0.586 1.00 0.00 C ATOM 387 NZ LYS A 23 8.542 -6.454 -0.858 1.00 0.00 N ATOM 0 H LYS A 23 6.129 -0.214 -1.306 1.00 0.00 H new ATOM 0 HA LYS A 23 8.755 -1.264 -0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.617 -1.473 -2.931 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.157 -2.276 -3.162 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.940 -2.713 -0.470 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.006 -3.373 -1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.958 -4.640 -2.618 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.004 -3.872 -1.440 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.756 -4.937 0.432 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.584 -5.607 -0.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.342 -7.224 -0.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.393 -6.794 -1.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.529 -6.145 -0.747 1.00 0.00 H new ATOM 401 N THR A 24 8.626 0.953 -3.197 1.00 0.00 N ATOM 402 CA THR A 24 9.504 1.814 -4.055 1.00 0.00 C ATOM 403 C THR A 24 10.358 2.721 -3.155 1.00 0.00 C ATOM 404 O THR A 24 11.546 2.853 -3.374 1.00 0.00 O ATOM 405 CB THR A 24 8.576 2.654 -4.949 1.00 0.00 C ATOM 406 OG1 THR A 24 7.692 1.804 -5.671 1.00 0.00 O ATOM 407 CG2 THR A 24 9.392 3.472 -5.954 1.00 0.00 C ATOM 0 H THR A 24 7.630 1.158 -3.272 1.00 0.00 H new ATOM 0 HA THR A 24 10.178 1.216 -4.669 1.00 0.00 H new ATOM 0 HB THR A 24 8.008 3.326 -4.306 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.971 1.504 -5.079 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.718 4.060 -6.577 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.065 4.140 -5.418 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.974 2.799 -6.583 1.00 0.00 H new ATOM 415 N LEU A 25 9.756 3.329 -2.155 1.00 0.00 N ATOM 416 CA LEU A 25 10.497 4.230 -1.213 1.00 0.00 C ATOM 417 C LEU A 25 11.669 3.491 -0.544 1.00 0.00 C ATOM 418 O LEU A 25 12.685 4.096 -0.252 1.00 0.00 O ATOM 419 CB LEU A 25 9.465 4.664 -0.165 1.00 0.00 C ATOM 420 CG LEU A 25 9.895 5.990 0.469 1.00 0.00 C ATOM 421 CD1 LEU A 25 9.307 7.166 -0.316 1.00 0.00 C ATOM 422 CD2 LEU A 25 9.406 6.052 1.919 1.00 0.00 C ATOM 0 H LEU A 25 8.761 3.235 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 25 10.930 5.083 -1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.485 4.774 -0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 25 9.369 3.897 0.604 1.00 0.00 H new ATOM 0 HG LEU A 25 10.983 6.053 0.447 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.620 8.103 0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.663 7.131 -1.346 1.00 0.00 H new ATOM 0 HD13 LEU A 25 8.219 7.102 -0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.714 6.997 2.367 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.319 5.978 1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.837 5.225 2.484 1.00 0.00 H new ATOM 434 N GLU A 26 11.530 2.204 -0.307 1.00 0.00 N ATOM 435 CA GLU A 26 12.626 1.415 0.338 1.00 0.00 C ATOM 436 C GLU A 26 13.811 1.204 -0.615 1.00 0.00 C ATOM 437 O GLU A 26 14.931 1.099 -0.152 1.00 0.00 O ATOM 438 CB GLU A 26 12.020 0.065 0.743 1.00 0.00 C ATOM 439 CG GLU A 26 11.711 0.048 2.245 1.00 0.00 C ATOM 440 CD GLU A 26 13.005 0.139 3.064 1.00 0.00 C ATOM 441 OE1 GLU A 26 13.795 -0.792 3.020 1.00 0.00 O ATOM 442 OE2 GLU A 26 13.183 1.149 3.725 1.00 0.00 O ATOM 0 H GLU A 26 10.695 1.665 -0.536 1.00 0.00 H new ATOM 0 HA GLU A 26 13.016 1.953 1.202 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.107 -0.116 0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 26 12.713 -0.740 0.498 1.00 0.00 H new ATOM 0 HG2 GLU A 26 11.056 0.882 2.496 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.176 -0.866 2.501 1.00 0.00 H new