USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=12 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 84:sc= 0.115 USER MOD Set 1.2: A 16 CYS SG : rot -55:sc= -2.78 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.895 K(o=-3.9,f=-9.8!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.323 K(o=-3.9,f=-6.5) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.308 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 134:sc= -0.0658 (180deg=-0.434) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= -1.12 (180deg=-1.36) 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 30 MET CE :methyl -155:sc= -0.357 (180deg=-1.44!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 1.377 9.728 -5.510 1.00 0.00 N ATOM 105 CA PRO A 10 1.206 9.695 -6.965 1.00 0.00 C ATOM 106 C PRO A 10 0.820 8.309 -7.472 1.00 0.00 C ATOM 107 O PRO A 10 0.339 8.161 -8.596 1.00 0.00 O ATOM 108 CB PRO A 10 2.587 10.091 -7.493 1.00 0.00 C ATOM 109 CG PRO A 10 3.532 9.707 -6.409 1.00 0.00 C ATOM 110 CD PRO A 10 2.785 9.904 -5.119 1.00 0.00 C ATOM 0 HA PRO A 10 0.403 10.353 -7.296 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.819 9.572 -8.423 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.639 11.159 -7.703 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.853 8.671 -6.520 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.430 10.324 -6.438 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.087 9.177 -4.365 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.964 10.893 -4.698 1.00 0.00 H new ATOM 118 N TYR A 11 1.031 7.299 -6.637 1.00 0.00 N ATOM 119 CA TYR A 11 0.707 5.925 -7.001 1.00 0.00 C ATOM 120 C TYR A 11 -0.356 5.350 -6.070 1.00 0.00 C ATOM 121 O TYR A 11 -0.535 5.822 -4.948 1.00 0.00 O ATOM 122 CB TYR A 11 1.963 5.053 -6.959 1.00 0.00 C ATOM 123 CG TYR A 11 3.120 5.619 -7.751 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.186 5.463 -9.130 1.00 0.00 C ATOM 125 CD2 TYR A 11 4.148 6.309 -7.120 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.241 5.978 -9.858 1.00 0.00 C ATOM 127 CE2 TYR A 11 5.206 6.829 -7.840 1.00 0.00 C ATOM 128 CZ TYR A 11 5.249 6.660 -9.209 1.00 0.00 C ATOM 129 OH TYR A 11 6.302 7.175 -9.929 1.00 0.00 O ATOM 0 H TYR A 11 1.425 7.406 -5.702 1.00 0.00 H new ATOM 0 HA TYR A 11 0.310 5.930 -8.016 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.272 4.925 -5.922 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.720 4.062 -7.344 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.399 4.930 -9.642 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.119 6.441 -6.048 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.276 5.847 -10.929 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.995 7.365 -7.334 1.00 0.00 H new ATOM 0 HH TYR A 11 6.924 7.626 -9.321 1.00 0.00 H new ATOM 139 N GLY A 12 -1.059 4.326 -6.545 1.00 0.00 N ATOM 140 CA GLY A 12 -2.095 3.702 -5.743 1.00 0.00 C ATOM 141 C GLY A 12 -2.754 2.536 -6.452 1.00 0.00 C ATOM 142 O GLY A 12 -3.150 2.649 -7.613 1.00 0.00 O ATOM 0 H GLY A 12 -0.929 3.918 -7.471 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.664 3.355 -4.804 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.852 4.445 -5.491 1.00 0.00 H new ATOM 146 N CYS A 13 -2.871 1.411 -5.755 1.00 0.00 N ATOM 147 CA CYS A 13 -3.484 0.218 -6.325 1.00 0.00 C ATOM 148 C CYS A 13 -5.007 0.304 -6.259 1.00 0.00 C ATOM 149 O CYS A 13 -5.588 0.383 -5.177 1.00 0.00 O ATOM 150 CB CYS A 13 -3.001 -1.032 -5.586 1.00 0.00 C ATOM 151 SG CYS A 13 -3.656 -2.593 -6.259 1.00 0.00 S ATOM 0 H CYS A 13 -2.549 1.301 -4.793 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.186 0.152 -7.371 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.912 -1.063 -5.620 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.285 -0.953 -4.537 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.917 -2.980 -7.256 1.00 0.00 H new ATOM 156 N SER A 14 -5.646 0.289 -7.424 1.00 0.00 N ATOM 157 CA SER A 14 -7.100 0.369 -7.500 1.00 0.00 C ATOM 158 C SER A 14 -7.734 -0.991 -7.224 1.00 0.00 C ATOM 159 O SER A 14 -8.787 -1.080 -6.594 1.00 0.00 O ATOM 160 CB SER A 14 -7.533 0.876 -8.877 1.00 0.00 C ATOM 161 OG SER A 14 -8.945 0.878 -8.999 1.00 0.00 O ATOM 0 H SER A 14 -5.180 0.222 -8.329 1.00 0.00 H new ATOM 0 HA SER A 14 -7.441 1.071 -6.739 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.150 1.884 -9.034 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.099 0.246 -9.653 1.00 0.00 H new ATOM 0 HG SER A 14 -9.196 1.208 -9.887 1.00 0.00 H new ATOM 167 N GLU A 15 -7.083 -2.048 -7.700 1.00 0.00 N ATOM 168 CA GLU A 15 -7.584 -3.404 -7.506 1.00 0.00 C ATOM 169 C GLU A 15 -8.145 -3.580 -6.097 1.00 0.00 C ATOM 170 O GLU A 15 -9.323 -3.890 -5.921 1.00 0.00 O ATOM 171 CB GLU A 15 -6.470 -4.423 -7.753 1.00 0.00 C ATOM 172 CG GLU A 15 -6.161 -4.642 -9.225 1.00 0.00 C ATOM 173 CD GLU A 15 -7.385 -5.049 -10.023 1.00 0.00 C ATOM 174 OE1 GLU A 15 -8.061 -6.018 -9.617 1.00 0.00 O ATOM 175 OE2 GLU A 15 -7.665 -4.401 -11.053 1.00 0.00 O ATOM 0 H GLU A 15 -6.209 -1.992 -8.222 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.387 -3.573 -8.223 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.565 -4.089 -7.246 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.754 -5.375 -7.304 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.746 -3.726 -9.646 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.396 -5.413 -9.321 1.00 0.00 H new ATOM 182 N CYS A 16 -7.292 -3.380 -5.098 1.00 0.00 N ATOM 183 CA CYS A 16 -7.700 -3.517 -3.705 1.00 0.00 C ATOM 184 C CYS A 16 -7.907 -2.148 -3.062 1.00 0.00 C ATOM 185 O CYS A 16 -8.884 -1.927 -2.348 1.00 0.00 O ATOM 186 CB CYS A 16 -6.652 -4.308 -2.920 1.00 0.00 C ATOM 187 SG CYS A 16 -5.044 -3.466 -2.768 1.00 0.00 S ATOM 0 H CYS A 16 -6.314 -3.122 -5.227 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.646 -4.057 -3.681 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.039 -4.512 -1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.501 -5.272 -3.406 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.600 -3.161 -3.951 1.00 0.00 H new ATOM 192 N GLY A 17 -6.978 -1.232 -3.321 1.00 0.00 N ATOM 193 CA GLY A 17 -7.077 0.102 -2.760 1.00 0.00 C ATOM 194 C GLY A 17 -5.919 0.431 -1.838 1.00 0.00 C ATOM 195 O GLY A 17 -6.111 0.647 -0.641 1.00 0.00 O ATOM 0 H GLY A 17 -6.160 -1.390 -3.909 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.112 0.831 -3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.013 0.193 -2.209 1.00 0.00 H new ATOM 199 N LYS A 18 -4.713 0.467 -2.394 1.00 0.00 N ATOM 200 CA LYS A 18 -3.519 0.770 -1.614 1.00 0.00 C ATOM 201 C LYS A 18 -2.772 1.962 -2.205 1.00 0.00 C ATOM 202 O LYS A 18 -3.034 2.372 -3.335 1.00 0.00 O ATOM 203 CB LYS A 18 -2.596 -0.449 -1.561 1.00 0.00 C ATOM 204 CG LYS A 18 -3.241 -1.674 -0.935 1.00 0.00 C ATOM 205 CD LYS A 18 -2.962 -1.749 0.556 1.00 0.00 C ATOM 206 CE LYS A 18 -4.070 -1.090 1.364 1.00 0.00 C ATOM 207 NZ LYS A 18 -5.351 -1.841 1.265 1.00 0.00 N ATOM 0 H LYS A 18 -4.536 0.290 -3.383 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.832 1.025 -0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.275 -0.695 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.700 -0.192 -0.996 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.317 -1.646 -1.104 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.865 -2.574 -1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.862 -2.792 0.857 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.012 -1.262 0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.767 -1.025 2.409 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.219 -0.070 1.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.767 -1.944 2.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.011 -1.322 0.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.171 -2.782 0.861 1.00 0.00 H new ATOM 221 N ALA A 19 -1.841 2.512 -1.433 1.00 0.00 N ATOM 222 CA ALA A 19 -1.054 3.654 -1.881 1.00 0.00 C ATOM 223 C ALA A 19 0.440 3.367 -1.774 1.00 0.00 C ATOM 224 O ALA A 19 0.860 2.475 -1.036 1.00 0.00 O ATOM 225 CB ALA A 19 -1.414 4.893 -1.075 1.00 0.00 C ATOM 0 H ALA A 19 -1.613 2.185 -0.494 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.289 3.836 -2.930 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.818 5.738 -1.421 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.473 5.118 -1.206 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.209 4.713 -0.020 1.00 0.00 H new ATOM 231 N PHE A 20 1.239 4.127 -2.516 1.00 0.00 N ATOM 232 CA PHE A 20 2.687 3.953 -2.506 1.00 0.00 C ATOM 233 C PHE A 20 3.392 5.240 -2.924 1.00 0.00 C ATOM 234 O PHE A 20 3.136 5.779 -4.001 1.00 0.00 O ATOM 235 CB PHE A 20 3.091 2.810 -3.439 1.00 0.00 C ATOM 236 CG PHE A 20 2.342 1.533 -3.182 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.013 1.408 -3.551 1.00 0.00 C ATOM 238 CD2 PHE A 20 2.968 0.458 -2.572 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.321 0.235 -3.317 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.282 -0.718 -2.335 1.00 0.00 C ATOM 241 CZ PHE A 20 0.956 -0.829 -2.707 1.00 0.00 C ATOM 0 H PHE A 20 0.908 4.870 -3.132 1.00 0.00 H new ATOM 0 HA PHE A 20 2.992 3.707 -1.489 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.924 3.118 -4.471 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.159 2.623 -3.330 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.511 2.237 -4.027 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.004 0.540 -2.278 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.715 0.150 -3.611 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.782 -1.549 -1.860 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.417 -1.746 -2.521 1.00 0.00 H new ATOM 251 N ARG A 21 4.281 5.726 -2.064 1.00 0.00 N ATOM 252 CA ARG A 21 5.022 6.950 -2.342 1.00 0.00 C ATOM 253 C ARG A 21 6.253 6.658 -3.197 1.00 0.00 C ATOM 254 O ARG A 21 7.292 7.301 -3.047 1.00 0.00 O ATOM 255 CB ARG A 21 5.444 7.625 -1.036 1.00 0.00 C ATOM 256 CG ARG A 21 5.966 9.040 -1.221 1.00 0.00 C ATOM 257 CD ARG A 21 6.095 9.765 0.109 1.00 0.00 C ATOM 258 NE ARG A 21 7.308 9.381 0.826 1.00 0.00 N ATOM 259 CZ ARG A 21 7.390 8.313 1.612 1.00 0.00 C ATOM 260 NH1 ARG A 21 6.336 7.527 1.780 1.00 0.00 N ATOM 261 NH2 ARG A 21 8.529 8.029 2.230 1.00 0.00 N ATOM 0 H ARG A 21 4.505 5.291 -1.169 1.00 0.00 H new ATOM 0 HA ARG A 21 4.367 7.623 -2.895 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.592 7.647 -0.357 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.216 7.022 -0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.937 9.009 -1.715 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.293 9.595 -1.875 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.101 10.841 -0.064 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.224 9.547 0.727 1.00 0.00 H new ATOM 0 HE ARG A 21 8.137 9.965 0.717 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.459 7.741 1.305 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.402 6.708 2.384 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.343 8.631 2.102 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.591 7.209 2.833 1.00 0.00 H new ATOM 275 N SER A 22 6.127 5.684 -4.092 1.00 0.00 N ATOM 276 CA SER A 22 7.230 5.304 -4.968 1.00 0.00 C ATOM 277 C SER A 22 6.767 4.298 -6.018 1.00 0.00 C ATOM 278 O SER A 22 6.127 3.297 -5.697 1.00 0.00 O ATOM 279 CB SER A 22 8.378 4.712 -4.149 1.00 0.00 C ATOM 280 OG SER A 22 9.361 4.136 -4.991 1.00 0.00 O ATOM 0 H SER A 22 5.273 5.144 -4.230 1.00 0.00 H new ATOM 0 HA SER A 22 7.582 6.200 -5.479 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.831 5.491 -3.536 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.990 3.955 -3.467 1.00 0.00 H new ATOM 0 HG SER A 22 10.085 3.766 -4.443 1.00 0.00 H new ATOM 286 N LYS A 23 7.097 4.573 -7.276 1.00 0.00 N ATOM 287 CA LYS A 23 6.718 3.693 -8.375 1.00 0.00 C ATOM 288 C LYS A 23 7.069 2.243 -8.058 1.00 0.00 C ATOM 289 O LYS A 23 6.187 1.395 -7.929 1.00 0.00 O ATOM 290 CB LYS A 23 7.416 4.128 -9.666 1.00 0.00 C ATOM 291 CG LYS A 23 6.621 3.816 -10.922 1.00 0.00 C ATOM 292 CD LYS A 23 6.816 2.374 -11.362 1.00 0.00 C ATOM 293 CE LYS A 23 6.233 2.130 -12.745 1.00 0.00 C ATOM 294 NZ LYS A 23 6.663 0.818 -13.304 1.00 0.00 N ATOM 0 H LYS A 23 7.626 5.398 -7.559 1.00 0.00 H new ATOM 0 HA LYS A 23 5.639 3.765 -8.510 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.605 5.201 -9.623 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.386 3.635 -9.728 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.563 4.002 -10.739 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.928 4.487 -11.724 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.879 2.135 -11.367 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.342 1.706 -10.643 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.145 2.163 -12.692 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.544 2.930 -13.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.389 0.761 -14.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.696 0.727 -13.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.205 0.048 -12.775 1.00 0.00 H new ATOM 308 N SER A 24 8.363 1.966 -7.933 1.00 0.00 N ATOM 309 CA SER A 24 8.831 0.618 -7.633 1.00 0.00 C ATOM 310 C SER A 24 8.009 -0.005 -6.509 1.00 0.00 C ATOM 311 O SER A 24 7.383 -1.050 -6.687 1.00 0.00 O ATOM 312 CB SER A 24 10.310 0.643 -7.245 1.00 0.00 C ATOM 313 OG SER A 24 11.100 1.197 -8.283 1.00 0.00 O ATOM 0 H SER A 24 9.106 2.657 -8.035 1.00 0.00 H new ATOM 0 HA SER A 24 8.708 0.010 -8.529 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.440 1.226 -6.334 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.649 -0.370 -7.026 1.00 0.00 H new ATOM 0 HG SER A 24 12.041 1.203 -8.010 1.00 0.00 H new ATOM 319 N TYR A 25 8.016 0.645 -5.350 1.00 0.00 N ATOM 320 CA TYR A 25 7.274 0.155 -4.195 1.00 0.00 C ATOM 321 C TYR A 25 5.945 -0.460 -4.622 1.00 0.00 C ATOM 322 O TYR A 25 5.559 -1.528 -4.143 1.00 0.00 O ATOM 323 CB TYR A 25 7.026 1.292 -3.202 1.00 0.00 C ATOM 324 CG TYR A 25 6.847 0.823 -1.776 1.00 0.00 C ATOM 325 CD1 TYR A 25 7.706 -0.117 -1.220 1.00 0.00 C ATOM 326 CD2 TYR A 25 5.819 1.320 -0.984 1.00 0.00 C ATOM 327 CE1 TYR A 25 7.546 -0.549 0.083 1.00 0.00 C ATOM 328 CE2 TYR A 25 5.652 0.895 0.320 1.00 0.00 C ATOM 329 CZ TYR A 25 6.517 -0.040 0.848 1.00 0.00 C ATOM 330 OH TYR A 25 6.355 -0.467 2.146 1.00 0.00 O ATOM 0 H TYR A 25 8.527 1.512 -5.186 1.00 0.00 H new ATOM 0 HA TYR A 25 7.873 -0.617 -3.712 1.00 0.00 H new ATOM 0 HB2 TYR A 25 7.863 1.989 -3.244 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.137 1.843 -3.508 1.00 0.00 H new ATOM 0 HD1 TYR A 25 8.513 -0.517 -1.816 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.139 2.051 -1.395 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.222 -1.281 0.500 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.849 1.293 0.922 1.00 0.00 H new ATOM 0 HH TYR A 25 5.586 -0.011 2.547 1.00 0.00 H new ATOM 340 N LEU A 26 5.249 0.220 -5.526 1.00 0.00 N ATOM 341 CA LEU A 26 3.962 -0.259 -6.020 1.00 0.00 C ATOM 342 C LEU A 26 4.119 -1.592 -6.743 1.00 0.00 C ATOM 343 O LEU A 26 3.444 -2.569 -6.418 1.00 0.00 O ATOM 344 CB LEU A 26 3.338 0.774 -6.960 1.00 0.00 C ATOM 345 CG LEU A 26 1.993 0.393 -7.578 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.880 0.506 -6.548 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.695 1.268 -8.787 1.00 0.00 C ATOM 0 H LEU A 26 5.554 1.105 -5.932 1.00 0.00 H new ATOM 0 HA LEU A 26 3.304 -0.406 -5.164 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.211 1.706 -6.410 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.043 0.973 -7.767 1.00 0.00 H new ATOM 0 HG LEU A 26 2.048 -0.644 -7.909 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.070 0.231 -7.007 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.087 -0.164 -5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.823 1.532 -6.185 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.734 0.983 -9.214 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.660 2.313 -8.480 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.478 1.135 -9.534 1.00 0.00 H new ATOM 359 N ILE A 27 5.015 -1.626 -7.724 1.00 0.00 N ATOM 360 CA ILE A 27 5.262 -2.840 -8.491 1.00 0.00 C ATOM 361 C ILE A 27 5.375 -4.055 -7.576 1.00 0.00 C ATOM 362 O ILE A 27 4.928 -5.148 -7.921 1.00 0.00 O ATOM 363 CB ILE A 27 6.547 -2.723 -9.332 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.444 -1.544 -10.300 1.00 0.00 C ATOM 365 CG2 ILE A 27 6.804 -4.017 -10.089 1.00 0.00 C ATOM 366 CD1 ILE A 27 7.782 -0.936 -10.658 1.00 0.00 C ATOM 0 H ILE A 27 5.582 -0.826 -8.006 1.00 0.00 H new ATOM 0 HA ILE A 27 4.411 -2.970 -9.159 1.00 0.00 H new ATOM 0 HB ILE A 27 7.387 -2.545 -8.661 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.949 -1.876 -11.213 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.812 -0.775 -9.857 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.715 -3.919 -10.679 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.917 -4.837 -9.380 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.964 -4.224 -10.752 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.631 -0.106 -11.348 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.270 -0.573 -9.754 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.410 -1.691 -11.131 1.00 0.00 H new ATOM 378 N ILE A 28 5.975 -3.854 -6.407 1.00 0.00 N ATOM 379 CA ILE A 28 6.144 -4.932 -5.441 1.00 0.00 C ATOM 380 C ILE A 28 4.795 -5.462 -4.967 1.00 0.00 C ATOM 381 O ILE A 28 4.640 -6.657 -4.712 1.00 0.00 O ATOM 382 CB ILE A 28 6.960 -4.470 -4.219 1.00 0.00 C ATOM 383 CG1 ILE A 28 8.354 -4.012 -4.652 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.059 -5.590 -3.194 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.085 -3.217 -3.593 1.00 0.00 C ATOM 0 H ILE A 28 6.352 -2.955 -6.107 1.00 0.00 H new ATOM 0 HA ILE A 28 6.686 -5.729 -5.949 1.00 0.00 H new ATOM 0 HB ILE A 28 6.448 -3.626 -3.757 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.950 -4.886 -4.914 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.265 -3.405 -5.553 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.639 -5.248 -2.336 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.059 -5.873 -2.866 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.551 -6.452 -3.644 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.066 -2.926 -3.969 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.511 -2.324 -3.347 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.206 -3.828 -2.698 1.00 0.00 H new ATOM 397 N HIS A 29 3.820 -4.565 -4.852 1.00 0.00 N ATOM 398 CA HIS A 29 2.482 -4.943 -4.411 1.00 0.00 C ATOM 399 C HIS A 29 1.598 -5.301 -5.602 1.00 0.00 C ATOM 400 O HIS A 29 0.632 -6.052 -5.467 1.00 0.00 O ATOM 401 CB HIS A 29 1.845 -3.805 -3.613 1.00 0.00 C ATOM 402 CG HIS A 29 0.383 -3.999 -3.356 1.00 0.00 C ATOM 403 ND1 HIS A 29 -0.105 -4.842 -2.380 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.701 -3.451 -3.955 1.00 0.00 C ATOM 405 CE1 HIS A 29 -1.426 -4.805 -2.390 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.813 -3.969 -3.336 1.00 0.00 N ATOM 0 H HIS A 29 3.932 -3.572 -5.058 1.00 0.00 H new ATOM 0 HA HIS A 29 2.572 -5.821 -3.771 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.363 -3.707 -2.659 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.990 -2.869 -4.152 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.693 -2.740 -4.768 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -2.078 -5.364 -1.735 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -2.780 -3.744 -3.569 1.00 0.00 H new ATOM 414 N MET A 30 1.936 -4.759 -6.768 1.00 0.00 N ATOM 415 CA MET A 30 1.172 -5.022 -7.982 1.00 0.00 C ATOM 416 C MET A 30 1.619 -6.328 -8.632 1.00 0.00 C ATOM 417 O MET A 30 0.871 -6.939 -9.396 1.00 0.00 O ATOM 418 CB MET A 30 1.332 -3.866 -8.971 1.00 0.00 C ATOM 419 CG MET A 30 0.634 -2.589 -8.531 1.00 0.00 C ATOM 420 SD MET A 30 -1.162 -2.706 -8.640 1.00 0.00 S ATOM 421 CE MET A 30 -1.367 -3.175 -10.356 1.00 0.00 C ATOM 0 H MET A 30 2.733 -4.136 -6.897 1.00 0.00 H new ATOM 0 HA MET A 30 0.121 -5.113 -7.708 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.394 -3.661 -9.109 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.937 -4.171 -9.940 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.918 -2.360 -7.504 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.978 -1.760 -9.149 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.353 -2.866 -10.702 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.601 -2.689 -10.960 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.272 -4.257 -10.451 1.00 0.00 H new ATOM 431 N ARG A 31 2.841 -6.750 -8.324 1.00 0.00 N ATOM 432 CA ARG A 31 3.386 -7.982 -8.880 1.00 0.00 C ATOM 433 C ARG A 31 2.862 -9.199 -8.123 1.00 0.00 C ATOM 434 O ARG A 31 2.696 -10.276 -8.695 1.00 0.00 O ATOM 435 CB ARG A 31 4.915 -7.957 -8.830 1.00 0.00 C ATOM 436 CG ARG A 31 5.478 -7.964 -7.418 1.00 0.00 C ATOM 437 CD ARG A 31 5.716 -9.382 -6.921 1.00 0.00 C ATOM 438 NE ARG A 31 7.063 -9.852 -7.232 1.00 0.00 N ATOM 439 CZ ARG A 31 7.478 -11.094 -7.010 1.00 0.00 C ATOM 440 NH1 ARG A 31 6.654 -11.986 -6.478 1.00 0.00 N ATOM 441 NH2 ARG A 31 8.719 -11.447 -7.320 1.00 0.00 N ATOM 0 H ARG A 31 3.472 -6.257 -7.692 1.00 0.00 H new ATOM 0 HA ARG A 31 3.064 -8.055 -9.919 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.302 -8.821 -9.371 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.273 -7.069 -9.350 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.415 -7.407 -7.396 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.787 -7.453 -6.747 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.559 -9.419 -5.843 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.985 -10.052 -7.373 1.00 0.00 H new ATOM 0 HE ARG A 31 7.722 -9.190 -7.642 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.699 -11.719 -6.238 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.975 -12.939 -6.308 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.356 -10.764 -7.730 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.036 -12.401 -7.149 1.00 0.00 H new ATOM 455 N THR A 32 2.604 -9.020 -6.831 1.00 0.00 N ATOM 456 CA THR A 32 2.101 -10.102 -5.995 1.00 0.00 C ATOM 457 C THR A 32 0.645 -10.418 -6.322 1.00 0.00 C ATOM 458 O THR A 32 0.199 -11.557 -6.175 1.00 0.00 O ATOM 459 CB THR A 32 2.215 -9.756 -4.498 1.00 0.00 C ATOM 460 OG1 THR A 32 1.949 -10.918 -3.705 1.00 0.00 O ATOM 461 CG2 THR A 32 1.244 -8.646 -4.124 1.00 0.00 C ATOM 0 H THR A 32 2.735 -8.135 -6.341 1.00 0.00 H new ATOM 0 HA THR A 32 2.717 -10.976 -6.206 1.00 0.00 H new ATOM 0 HB THR A 32 3.230 -9.409 -4.304 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.025 -10.690 -2.755 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.342 -8.419 -3.063 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.469 -7.754 -4.708 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.224 -8.969 -4.333 1.00 0.00 H new ATOM 469 N HIS A 33 -0.090 -9.404 -6.766 1.00 0.00 N ATOM 470 CA HIS A 33 -1.496 -9.575 -7.115 1.00 0.00 C ATOM 471 C HIS A 33 -1.657 -10.601 -8.233 1.00 0.00 C ATOM 472 O HIS A 33 -2.368 -11.596 -8.080 1.00 0.00 O ATOM 473 CB HIS A 33 -2.103 -8.239 -7.543 1.00 0.00 C ATOM 474 CG HIS A 33 -2.697 -7.460 -6.409 1.00 0.00 C ATOM 475 ND1 HIS A 33 -3.417 -8.046 -5.389 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.672 -6.135 -6.136 1.00 0.00 C ATOM 477 CE1 HIS A 33 -3.811 -7.115 -4.540 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.371 -5.946 -4.970 1.00 0.00 N ATOM 0 H HIS A 33 0.264 -8.456 -6.893 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.022 -9.939 -6.233 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.332 -7.636 -8.023 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.875 -8.423 -8.290 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -3.614 -9.043 -5.304 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.191 -5.369 -6.726 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.394 -7.281 -3.646 1.00 0.00 H new