USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 189 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 Set 1.1: A 13 CYS SG : rot 168:sc= -3 USER MOD Set 1.2: A 16 CYS SG : rot -57:sc= -0.514 USER MOD Set 1.3: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 29 HIS : no HE2:sc= -0.893 K(o=-9.8,f=-13) USER MOD Set 1.5: A 30 MET CE :methyl -137:sc= -3.49 (180deg=-3.3!) USER MOD Set 1.6: A 33 HIS : no HD1:sc= -1.86! K(o=-9.8!,f=-11) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.495) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -58:sc= -0.127 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.322 9.540 -6.362 1.00 0.00 N ATOM 105 CA PRO A 10 0.346 9.335 -7.813 1.00 0.00 C ATOM 106 C PRO A 10 0.389 7.858 -8.189 1.00 0.00 C ATOM 107 O PRO A 10 0.297 7.503 -9.365 1.00 0.00 O ATOM 108 CB PRO A 10 1.635 10.035 -8.250 1.00 0.00 C ATOM 109 CG PRO A 10 2.506 10.012 -7.042 1.00 0.00 C ATOM 110 CD PRO A 10 1.581 10.118 -5.862 1.00 0.00 C ATOM 0 HA PRO A 10 -0.551 9.725 -8.294 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.104 9.516 -9.086 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.440 11.056 -8.578 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.089 9.092 -6.999 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.216 10.839 -7.057 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.962 9.567 -5.002 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.450 11.153 -5.546 1.00 0.00 H new ATOM 118 N TYR A 11 0.528 7.000 -7.184 1.00 0.00 N ATOM 119 CA TYR A 11 0.585 5.561 -7.410 1.00 0.00 C ATOM 120 C TYR A 11 -0.321 4.820 -6.431 1.00 0.00 C ATOM 121 O TYR A 11 0.118 4.389 -5.366 1.00 0.00 O ATOM 122 CB TYR A 11 2.023 5.059 -7.271 1.00 0.00 C ATOM 123 CG TYR A 11 3.039 5.926 -7.980 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.214 5.841 -9.356 1.00 0.00 C ATOM 125 CD2 TYR A 11 3.824 6.829 -7.274 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.141 6.631 -10.008 1.00 0.00 C ATOM 127 CE2 TYR A 11 4.752 7.624 -7.918 1.00 0.00 C ATOM 128 CZ TYR A 11 4.907 7.521 -9.285 1.00 0.00 C ATOM 129 OH TYR A 11 5.832 8.310 -9.930 1.00 0.00 O ATOM 0 H TYR A 11 0.603 7.276 -6.205 1.00 0.00 H new ATOM 0 HA TYR A 11 0.234 5.363 -8.423 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.279 5.005 -6.213 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.085 4.045 -7.666 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.615 5.146 -9.925 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.707 6.911 -6.204 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.265 6.552 -11.078 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.353 8.322 -7.355 1.00 0.00 H new ATOM 0 HH TYR A 11 6.287 8.882 -9.277 1.00 0.00 H new ATOM 139 N GLY A 12 -1.589 4.675 -6.803 1.00 0.00 N ATOM 140 CA GLY A 12 -2.538 3.986 -5.949 1.00 0.00 C ATOM 141 C GLY A 12 -3.079 2.721 -6.585 1.00 0.00 C ATOM 142 O GLY A 12 -3.710 2.769 -7.642 1.00 0.00 O ATOM 0 H GLY A 12 -1.976 5.022 -7.681 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.056 3.736 -5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.366 4.656 -5.718 1.00 0.00 H new ATOM 146 N CYS A 13 -2.831 1.584 -5.943 1.00 0.00 N ATOM 147 CA CYS A 13 -3.295 0.300 -6.453 1.00 0.00 C ATOM 148 C CYS A 13 -4.818 0.269 -6.544 1.00 0.00 C ATOM 149 O CYS A 13 -5.511 0.270 -5.527 1.00 0.00 O ATOM 150 CB CYS A 13 -2.804 -0.837 -5.555 1.00 0.00 C ATOM 151 SG CYS A 13 -3.570 -2.451 -5.912 1.00 0.00 S ATOM 0 H CYS A 13 -2.311 1.526 -5.068 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.886 0.166 -7.454 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.723 -0.929 -5.661 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.001 -0.575 -4.515 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.914 -3.389 -5.295 1.00 0.00 H new ATOM 156 N SER A 14 -5.332 0.241 -7.770 1.00 0.00 N ATOM 157 CA SER A 14 -6.773 0.213 -7.994 1.00 0.00 C ATOM 158 C SER A 14 -7.275 -1.222 -8.120 1.00 0.00 C ATOM 159 O SER A 14 -8.071 -1.536 -9.004 1.00 0.00 O ATOM 160 CB SER A 14 -7.129 1.003 -9.255 1.00 0.00 C ATOM 161 OG SER A 14 -8.476 1.442 -9.219 1.00 0.00 O ATOM 0 H SER A 14 -4.772 0.237 -8.623 1.00 0.00 H new ATOM 0 HA SER A 14 -7.259 0.675 -7.135 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.466 1.863 -9.349 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.970 0.380 -10.135 1.00 0.00 H new ATOM 0 HG SER A 14 -8.678 1.945 -10.035 1.00 0.00 H new ATOM 167 N GLU A 15 -6.804 -2.087 -7.228 1.00 0.00 N ATOM 168 CA GLU A 15 -7.204 -3.489 -7.240 1.00 0.00 C ATOM 169 C GLU A 15 -7.632 -3.945 -5.848 1.00 0.00 C ATOM 170 O GLU A 15 -8.622 -4.661 -5.693 1.00 0.00 O ATOM 171 CB GLU A 15 -6.057 -4.367 -7.745 1.00 0.00 C ATOM 172 CG GLU A 15 -6.052 -4.553 -9.253 1.00 0.00 C ATOM 173 CD GLU A 15 -7.093 -5.552 -9.721 1.00 0.00 C ATOM 174 OE1 GLU A 15 -8.089 -5.755 -8.996 1.00 0.00 O ATOM 175 OE2 GLU A 15 -6.911 -6.129 -10.814 1.00 0.00 O ATOM 0 H GLU A 15 -6.146 -1.842 -6.488 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.054 -3.591 -7.915 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.109 -3.924 -7.439 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.121 -5.344 -7.267 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.234 -3.592 -9.734 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.064 -4.887 -9.571 1.00 0.00 H new ATOM 182 N CYS A 16 -6.878 -3.525 -4.837 1.00 0.00 N ATOM 183 CA CYS A 16 -7.176 -3.889 -3.457 1.00 0.00 C ATOM 184 C CYS A 16 -7.462 -2.648 -2.617 1.00 0.00 C ATOM 185 O CYS A 16 -8.406 -2.623 -1.828 1.00 0.00 O ATOM 186 CB CYS A 16 -6.010 -4.672 -2.851 1.00 0.00 C ATOM 187 SG CYS A 16 -4.488 -3.693 -2.641 1.00 0.00 S ATOM 0 H CYS A 16 -6.056 -2.932 -4.948 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.066 -4.519 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.314 -5.064 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.793 -5.530 -3.487 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.124 -3.205 -3.790 1.00 0.00 H new ATOM 192 N GLY A 17 -6.639 -1.618 -2.793 1.00 0.00 N ATOM 193 CA GLY A 17 -6.820 -0.388 -2.044 1.00 0.00 C ATOM 194 C GLY A 17 -5.578 0.008 -1.270 1.00 0.00 C ATOM 195 O GLY A 17 -5.626 0.188 -0.053 1.00 0.00 O ATOM 0 H GLY A 17 -5.851 -1.614 -3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.088 0.415 -2.730 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.653 -0.507 -1.351 1.00 0.00 H new ATOM 199 N LYS A 18 -4.460 0.141 -1.976 1.00 0.00 N ATOM 200 CA LYS A 18 -3.199 0.517 -1.349 1.00 0.00 C ATOM 201 C LYS A 18 -2.507 1.625 -2.138 1.00 0.00 C ATOM 202 O LYS A 18 -2.914 1.953 -3.252 1.00 0.00 O ATOM 203 CB LYS A 18 -2.276 -0.699 -1.242 1.00 0.00 C ATOM 204 CG LYS A 18 -2.688 -1.682 -0.160 1.00 0.00 C ATOM 205 CD LYS A 18 -1.490 -2.431 0.399 1.00 0.00 C ATOM 206 CE LYS A 18 -1.917 -3.511 1.382 1.00 0.00 C ATOM 207 NZ LYS A 18 -2.171 -4.811 0.702 1.00 0.00 N ATOM 0 H LYS A 18 -4.402 -0.006 -2.984 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.417 0.890 -0.348 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.256 -1.215 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.260 -0.357 -1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.192 -1.148 0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.405 -2.394 -0.568 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.928 -2.883 -0.418 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.820 -1.729 0.896 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.142 -3.642 2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.819 -3.191 1.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.460 -5.520 1.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.928 -4.693 -0.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.303 -5.129 0.226 1.00 0.00 H new ATOM 221 N ALA A 19 -1.460 2.196 -1.553 1.00 0.00 N ATOM 222 CA ALA A 19 -0.710 3.264 -2.204 1.00 0.00 C ATOM 223 C ALA A 19 0.792 3.050 -2.055 1.00 0.00 C ATOM 224 O ALA A 19 1.233 2.127 -1.369 1.00 0.00 O ATOM 225 CB ALA A 19 -1.112 4.615 -1.631 1.00 0.00 C ATOM 0 H ALA A 19 -1.111 1.938 -0.630 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.949 3.246 -3.267 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.545 5.403 -2.126 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.177 4.777 -1.795 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.902 4.634 -0.562 1.00 0.00 H new ATOM 231 N PHE A 20 1.574 3.908 -2.701 1.00 0.00 N ATOM 232 CA PHE A 20 3.028 3.811 -2.642 1.00 0.00 C ATOM 233 C PHE A 20 3.678 5.133 -3.040 1.00 0.00 C ATOM 234 O PHE A 20 3.612 5.545 -4.199 1.00 0.00 O ATOM 235 CB PHE A 20 3.524 2.690 -3.558 1.00 0.00 C ATOM 236 CG PHE A 20 2.645 1.472 -3.543 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.484 1.429 -4.298 1.00 0.00 C ATOM 238 CD2 PHE A 20 2.980 0.369 -2.774 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.673 0.310 -4.287 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.174 -0.754 -2.760 1.00 0.00 C ATOM 241 CZ PHE A 20 1.018 -0.783 -3.516 1.00 0.00 C ATOM 0 H PHE A 20 1.226 4.678 -3.271 1.00 0.00 H new ATOM 0 HA PHE A 20 3.310 3.582 -1.614 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.591 3.068 -4.578 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.532 2.405 -3.257 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.209 2.281 -4.903 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.881 0.387 -2.179 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.229 0.290 -4.880 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.448 -1.608 -2.158 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.385 -1.658 -3.504 1.00 0.00 H new ATOM 251 N ARG A 21 4.304 5.793 -2.072 1.00 0.00 N ATOM 252 CA ARG A 21 4.964 7.069 -2.320 1.00 0.00 C ATOM 253 C ARG A 21 5.780 7.017 -3.609 1.00 0.00 C ATOM 254 O ARG A 21 5.796 7.973 -4.384 1.00 0.00 O ATOM 255 CB ARG A 21 5.872 7.435 -1.144 1.00 0.00 C ATOM 256 CG ARG A 21 6.868 8.538 -1.464 1.00 0.00 C ATOM 257 CD ARG A 21 6.192 9.899 -1.524 1.00 0.00 C ATOM 258 NE ARG A 21 5.579 10.263 -0.249 1.00 0.00 N ATOM 259 CZ ARG A 21 5.297 11.513 0.100 1.00 0.00 C ATOM 260 NH1 ARG A 21 5.572 12.514 -0.725 1.00 0.00 N ATOM 261 NH2 ARG A 21 4.739 11.764 1.278 1.00 0.00 N ATOM 0 H ARG A 21 4.368 5.465 -1.108 1.00 0.00 H new ATOM 0 HA ARG A 21 4.194 7.833 -2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.254 7.748 -0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.417 6.546 -0.826 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.652 8.553 -0.707 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.351 8.328 -2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.925 10.656 -1.803 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.430 9.891 -2.303 1.00 0.00 H new ATOM 0 HE ARG A 21 5.355 9.516 0.409 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.001 12.325 -1.631 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.354 13.473 -0.454 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.527 10.997 1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.523 12.724 1.546 1.00 0.00 H new ATOM 275 N SER A 22 6.457 5.895 -3.830 1.00 0.00 N ATOM 276 CA SER A 22 7.279 5.720 -5.022 1.00 0.00 C ATOM 277 C SER A 22 6.683 4.659 -5.942 1.00 0.00 C ATOM 278 O SER A 22 6.049 3.708 -5.483 1.00 0.00 O ATOM 279 CB SER A 22 8.705 5.330 -4.631 1.00 0.00 C ATOM 280 OG SER A 22 9.620 5.636 -5.669 1.00 0.00 O ATOM 0 H SER A 22 6.453 5.093 -3.199 1.00 0.00 H new ATOM 0 HA SER A 22 7.304 6.668 -5.559 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.993 5.857 -3.721 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.746 4.264 -4.409 1.00 0.00 H new ATOM 0 HG SER A 22 10.525 5.379 -5.394 1.00 0.00 H new ATOM 286 N LYS A 23 6.890 4.829 -7.243 1.00 0.00 N ATOM 287 CA LYS A 23 6.376 3.886 -8.230 1.00 0.00 C ATOM 288 C LYS A 23 6.908 2.481 -7.969 1.00 0.00 C ATOM 289 O LYS A 23 6.187 1.496 -8.121 1.00 0.00 O ATOM 290 CB LYS A 23 6.759 4.335 -9.642 1.00 0.00 C ATOM 291 CG LYS A 23 8.258 4.371 -9.883 1.00 0.00 C ATOM 292 CD LYS A 23 8.600 5.126 -11.157 1.00 0.00 C ATOM 293 CE LYS A 23 8.507 4.226 -12.379 1.00 0.00 C ATOM 294 NZ LYS A 23 7.140 4.234 -12.971 1.00 0.00 N ATOM 0 H LYS A 23 7.411 5.612 -7.639 1.00 0.00 H new ATOM 0 HA LYS A 23 5.290 3.865 -8.145 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.299 3.662 -10.366 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.346 5.328 -9.823 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.753 4.844 -9.035 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.642 3.353 -9.948 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.922 5.971 -11.274 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.608 5.534 -11.080 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.229 4.554 -13.127 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.776 3.207 -12.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.845 3.258 -13.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.473 4.662 -12.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.146 4.787 -13.852 1.00 0.00 H new ATOM 308 N SER A 24 8.175 2.397 -7.575 1.00 0.00 N ATOM 309 CA SER A 24 8.805 1.111 -7.296 1.00 0.00 C ATOM 310 C SER A 24 7.995 0.321 -6.272 1.00 0.00 C ATOM 311 O SER A 24 7.465 -0.748 -6.575 1.00 0.00 O ATOM 312 CB SER A 24 10.232 1.319 -6.785 1.00 0.00 C ATOM 313 OG SER A 24 10.912 0.082 -6.655 1.00 0.00 O ATOM 0 H SER A 24 8.785 3.203 -7.442 1.00 0.00 H new ATOM 0 HA SER A 24 8.839 0.541 -8.224 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.777 1.967 -7.472 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.206 1.827 -5.821 1.00 0.00 H new ATOM 0 HG SER A 24 11.822 0.242 -6.329 1.00 0.00 H new ATOM 319 N TYR A 25 7.905 0.855 -5.059 1.00 0.00 N ATOM 320 CA TYR A 25 7.163 0.200 -3.989 1.00 0.00 C ATOM 321 C TYR A 25 5.924 -0.502 -4.535 1.00 0.00 C ATOM 322 O TYR A 25 5.720 -1.695 -4.310 1.00 0.00 O ATOM 323 CB TYR A 25 6.758 1.219 -2.923 1.00 0.00 C ATOM 324 CG TYR A 25 7.785 1.390 -1.826 1.00 0.00 C ATOM 325 CD1 TYR A 25 8.970 2.077 -2.058 1.00 0.00 C ATOM 326 CD2 TYR A 25 7.570 0.864 -0.558 1.00 0.00 C ATOM 327 CE1 TYR A 25 9.911 2.235 -1.060 1.00 0.00 C ATOM 328 CE2 TYR A 25 8.505 1.018 0.447 1.00 0.00 C ATOM 329 CZ TYR A 25 9.674 1.704 0.191 1.00 0.00 C ATOM 330 OH TYR A 25 10.609 1.860 1.189 1.00 0.00 O ATOM 0 H TYR A 25 8.337 1.740 -4.792 1.00 0.00 H new ATOM 0 HA TYR A 25 7.813 -0.550 -3.537 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.586 2.183 -3.401 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.812 0.910 -2.478 1.00 0.00 H new ATOM 0 HD1 TYR A 25 9.158 2.495 -3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.656 0.326 -0.355 1.00 0.00 H new ATOM 0 HE1 TYR A 25 10.827 2.771 -1.258 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.322 0.604 1.427 1.00 0.00 H new ATOM 0 HH TYR A 25 10.288 1.428 2.008 1.00 0.00 H new ATOM 340 N LEU A 26 5.097 0.248 -5.256 1.00 0.00 N ATOM 341 CA LEU A 26 3.877 -0.300 -5.837 1.00 0.00 C ATOM 342 C LEU A 26 4.146 -1.646 -6.501 1.00 0.00 C ATOM 343 O LEU A 26 3.500 -2.645 -6.186 1.00 0.00 O ATOM 344 CB LEU A 26 3.291 0.677 -6.859 1.00 0.00 C ATOM 345 CG LEU A 26 2.289 0.089 -7.852 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.989 -0.270 -7.150 1.00 0.00 C ATOM 347 CD2 LEU A 26 2.030 1.065 -8.990 1.00 0.00 C ATOM 0 H LEU A 26 5.250 1.237 -5.452 1.00 0.00 H new ATOM 0 HA LEU A 26 3.157 -0.450 -5.032 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.803 1.488 -6.318 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.113 1.119 -7.422 1.00 0.00 H new ATOM 0 HG LEU A 26 2.715 -0.822 -8.271 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.288 -0.687 -7.873 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.187 -1.006 -6.371 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.558 0.625 -6.702 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.314 0.629 -9.687 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.626 1.994 -8.588 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.964 1.272 -9.512 1.00 0.00 H new ATOM 359 N ILE A 27 5.106 -1.665 -7.420 1.00 0.00 N ATOM 360 CA ILE A 27 5.463 -2.890 -8.126 1.00 0.00 C ATOM 361 C ILE A 27 5.632 -4.054 -7.155 1.00 0.00 C ATOM 362 O ILE A 27 4.883 -5.030 -7.205 1.00 0.00 O ATOM 363 CB ILE A 27 6.764 -2.715 -8.932 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.592 -1.621 -9.988 1.00 0.00 C ATOM 365 CG2 ILE A 27 7.162 -4.031 -9.585 1.00 0.00 C ATOM 366 CD1 ILE A 27 7.898 -1.001 -10.433 1.00 0.00 C ATOM 0 H ILE A 27 5.650 -0.847 -7.693 1.00 0.00 H new ATOM 0 HA ILE A 27 4.646 -3.109 -8.813 1.00 0.00 H new ATOM 0 HB ILE A 27 7.560 -2.414 -8.250 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.084 -2.042 -10.856 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.946 -0.840 -9.588 1.00 0.00 H new ATOM 0 HG21 ILE A 27 8.083 -3.892 -10.151 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.320 -4.786 -8.815 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.369 -4.358 -10.257 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.700 -0.234 -11.182 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.398 -0.551 -9.575 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.539 -1.771 -10.863 1.00 0.00 H new ATOM 378 N ILE A 28 6.619 -3.943 -6.273 1.00 0.00 N ATOM 379 CA ILE A 28 6.885 -4.985 -5.289 1.00 0.00 C ATOM 380 C ILE A 28 5.587 -5.602 -4.778 1.00 0.00 C ATOM 381 O ILE A 28 5.552 -6.772 -4.395 1.00 0.00 O ATOM 382 CB ILE A 28 7.686 -4.439 -4.092 1.00 0.00 C ATOM 383 CG1 ILE A 28 9.015 -3.849 -4.567 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.924 -5.538 -3.068 1.00 0.00 C ATOM 385 CD1 ILE A 28 8.920 -2.395 -4.974 1.00 0.00 C ATOM 0 H ILE A 28 7.248 -3.142 -6.219 1.00 0.00 H new ATOM 0 HA ILE A 28 7.476 -5.750 -5.792 1.00 0.00 H new ATOM 0 HB ILE A 28 7.107 -3.647 -3.617 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.752 -3.947 -3.770 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.380 -4.432 -5.413 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.491 -5.136 -2.228 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.966 -5.916 -2.711 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.485 -6.350 -3.530 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.899 -2.044 -5.299 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.207 -2.292 -5.792 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.585 -1.800 -4.124 1.00 0.00 H new ATOM 397 N HIS A 29 4.521 -4.808 -4.778 1.00 0.00 N ATOM 398 CA HIS A 29 3.219 -5.277 -4.316 1.00 0.00 C ATOM 399 C HIS A 29 2.415 -5.871 -5.470 1.00 0.00 C ATOM 400 O HIS A 29 1.960 -7.012 -5.398 1.00 0.00 O ATOM 401 CB HIS A 29 2.438 -4.130 -3.674 1.00 0.00 C ATOM 402 CG HIS A 29 0.958 -4.355 -3.645 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.342 -5.197 -2.743 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.031 -3.840 -4.413 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.961 -5.192 -2.959 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.214 -4.376 -3.967 1.00 0.00 N ATOM 0 H HIS A 29 4.533 -3.838 -5.092 1.00 0.00 H new ATOM 0 HA HIS A 29 3.384 -6.056 -3.571 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.795 -3.984 -2.654 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.647 -3.210 -4.219 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.818 -5.739 -2.022 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.088 -3.138 -5.225 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.695 -5.759 -2.406 1.00 0.00 H new ATOM 414 N MET A 30 2.246 -5.089 -6.531 1.00 0.00 N ATOM 415 CA MET A 30 1.497 -5.538 -7.699 1.00 0.00 C ATOM 416 C MET A 30 1.822 -6.992 -8.026 1.00 0.00 C ATOM 417 O MET A 30 0.997 -7.710 -8.592 1.00 0.00 O ATOM 418 CB MET A 30 1.811 -4.650 -8.905 1.00 0.00 C ATOM 419 CG MET A 30 1.177 -3.270 -8.824 1.00 0.00 C ATOM 420 SD MET A 30 -0.475 -3.222 -9.546 1.00 0.00 S ATOM 421 CE MET A 30 -1.437 -2.647 -8.149 1.00 0.00 C ATOM 0 H MET A 30 2.617 -4.142 -6.606 1.00 0.00 H new ATOM 0 HA MET A 30 0.434 -5.464 -7.469 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.892 -4.540 -8.993 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.466 -5.147 -9.812 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.122 -2.960 -7.780 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.815 -2.550 -9.337 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.362 -3.219 -8.084 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.863 -2.780 -7.232 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.672 -1.591 -8.279 1.00 0.00 H new ATOM 431 N ARG A 31 3.028 -7.420 -7.667 1.00 0.00 N ATOM 432 CA ARG A 31 3.462 -8.788 -7.924 1.00 0.00 C ATOM 433 C ARG A 31 2.303 -9.766 -7.754 1.00 0.00 C ATOM 434 O ARG A 31 1.946 -10.491 -8.684 1.00 0.00 O ATOM 435 CB ARG A 31 4.606 -9.168 -6.983 1.00 0.00 C ATOM 436 CG ARG A 31 5.769 -8.190 -7.012 1.00 0.00 C ATOM 437 CD ARG A 31 6.982 -8.745 -6.282 1.00 0.00 C ATOM 438 NE ARG A 31 6.669 -9.122 -4.907 1.00 0.00 N ATOM 439 CZ ARG A 31 7.455 -9.888 -4.158 1.00 0.00 C ATOM 440 NH1 ARG A 31 8.594 -10.356 -4.649 1.00 0.00 N ATOM 441 NH2 ARG A 31 7.101 -10.187 -2.915 1.00 0.00 N ATOM 0 H ARG A 31 3.722 -6.839 -7.197 1.00 0.00 H new ATOM 0 HA ARG A 31 3.815 -8.844 -8.954 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.222 -9.232 -5.965 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.970 -10.160 -7.250 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.035 -7.969 -8.046 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.466 -7.249 -6.553 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.361 -9.615 -6.819 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.777 -7.999 -6.281 1.00 0.00 H new ATOM 0 HE ARG A 31 5.800 -8.779 -4.499 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.869 -10.128 -5.604 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.195 -10.944 -4.071 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.225 -9.829 -2.534 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.705 -10.775 -2.340 1.00 0.00 H new ATOM 455 N THR A 32 1.719 -9.783 -6.560 1.00 0.00 N ATOM 456 CA THR A 32 0.603 -10.672 -6.267 1.00 0.00 C ATOM 457 C THR A 32 -0.537 -10.469 -7.258 1.00 0.00 C ATOM 458 O THR A 32 -1.046 -11.427 -7.840 1.00 0.00 O ATOM 459 CB THR A 32 0.070 -10.455 -4.838 1.00 0.00 C ATOM 460 OG1 THR A 32 -0.428 -9.120 -4.699 1.00 0.00 O ATOM 461 CG2 THR A 32 1.163 -10.703 -3.810 1.00 0.00 C ATOM 0 H THR A 32 2.001 -9.190 -5.780 1.00 0.00 H new ATOM 0 HA THR A 32 0.981 -11.691 -6.355 1.00 0.00 H new ATOM 0 HB THR A 32 -0.739 -11.164 -4.664 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.286 -8.481 -4.906 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.763 -10.544 -2.808 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.520 -11.729 -3.899 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.990 -10.014 -3.985 1.00 0.00 H new ATOM 469 N HIS A 33 -0.934 -9.214 -7.447 1.00 0.00 N ATOM 470 CA HIS A 33 -2.014 -8.884 -8.370 1.00 0.00 C ATOM 471 C HIS A 33 -1.715 -9.416 -9.769 1.00 0.00 C ATOM 472 O HIS A 33 -2.435 -10.271 -10.287 1.00 0.00 O ATOM 473 CB HIS A 33 -2.226 -7.371 -8.422 1.00 0.00 C ATOM 474 CG HIS A 33 -2.952 -6.826 -7.231 1.00 0.00 C ATOM 475 ND1 HIS A 33 -4.233 -7.208 -6.892 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.569 -5.926 -6.296 1.00 0.00 C ATOM 477 CE1 HIS A 33 -4.607 -6.564 -5.801 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.616 -5.780 -5.419 1.00 0.00 N ATOM 0 H HIS A 33 -0.524 -8.409 -6.973 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.926 -9.358 -8.007 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.257 -6.879 -8.502 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.786 -7.122 -9.324 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -1.618 -5.417 -6.248 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.562 -6.662 -5.306 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.626 -5.166 -4.605 1.00 0.00 H new