USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=10 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 22 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 SER OG : rot 180:sc= -0.0349 USER MOD Set 2.1: A 13 CYS SG : rot 168:sc= -0.479 USER MOD Set 2.2: A 16 CYS SG : rot -54:sc= -0.293 USER MOD Set 2.3: A 29 HIS : no HE2:sc= -2.09 K(o=-3,f=-3.6) USER MOD Set 2.4: A 33 HIS : no HE2:sc= -0.123 K(o=-3,f=-4.9) 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -53:sc= 0.152 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 -0.140 9.290 -6.163 1.00 0.00 N ATOM 105 CA PRO A 10 0.043 9.063 -7.600 1.00 0.00 C ATOM 106 C PRO A 10 0.315 7.598 -7.926 1.00 0.00 C ATOM 107 O PRO A 10 0.273 7.192 -9.087 1.00 0.00 O ATOM 108 CB PRO A 10 1.263 9.922 -7.942 1.00 0.00 C ATOM 109 CG PRO A 10 2.016 10.038 -6.662 1.00 0.00 C ATOM 110 CD PRO A 10 0.981 10.040 -5.571 1.00 0.00 C ATOM 0 HA PRO A 10 -0.850 9.320 -8.170 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.870 9.456 -8.718 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.965 10.901 -8.316 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.709 9.206 -6.540 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.609 10.953 -6.639 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.351 9.560 -4.665 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.687 11.053 -5.298 1.00 0.00 H new ATOM 118 N TYR A 11 0.593 6.809 -6.894 1.00 0.00 N ATOM 119 CA TYR A 11 0.874 5.390 -7.071 1.00 0.00 C ATOM 120 C TYR A 11 -0.152 4.535 -6.333 1.00 0.00 C ATOM 121 O TYR A 11 0.106 3.377 -6.007 1.00 0.00 O ATOM 122 CB TYR A 11 2.282 5.060 -6.572 1.00 0.00 C ATOM 123 CG TYR A 11 3.369 5.860 -7.254 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.783 5.547 -8.543 1.00 0.00 C ATOM 125 CD2 TYR A 11 3.983 6.927 -6.610 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.776 6.274 -9.171 1.00 0.00 C ATOM 127 CE2 TYR A 11 4.976 7.660 -7.231 1.00 0.00 C ATOM 128 CZ TYR A 11 5.369 7.329 -8.511 1.00 0.00 C ATOM 129 OH TYR A 11 6.359 8.056 -9.132 1.00 0.00 O ATOM 0 H TYR A 11 0.630 7.129 -5.926 1.00 0.00 H new ATOM 0 HA TYR A 11 0.811 5.164 -8.135 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.329 5.240 -5.498 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.473 3.998 -6.726 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.321 4.721 -9.063 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.679 7.188 -5.607 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.086 6.017 -10.173 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.442 8.488 -6.717 1.00 0.00 H new ATOM 0 HH TYR A 11 6.670 8.765 -8.531 1.00 0.00 H new ATOM 139 N GLY A 12 -1.320 5.116 -6.074 1.00 0.00 N ATOM 140 CA GLY A 12 -2.369 4.395 -5.377 1.00 0.00 C ATOM 141 C GLY A 12 -2.817 3.156 -6.127 1.00 0.00 C ATOM 142 O GLY A 12 -3.362 3.250 -7.227 1.00 0.00 O ATOM 0 H GLY A 12 -1.558 6.073 -6.335 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.013 4.108 -4.387 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.223 5.056 -5.229 1.00 0.00 H new ATOM 146 N CYS A 13 -2.585 1.990 -5.532 1.00 0.00 N ATOM 147 CA CYS A 13 -2.966 0.726 -6.151 1.00 0.00 C ATOM 148 C CYS A 13 -4.444 0.731 -6.531 1.00 0.00 C ATOM 149 O CYS A 13 -5.318 0.748 -5.665 1.00 0.00 O ATOM 150 CB CYS A 13 -2.676 -0.438 -5.201 1.00 0.00 C ATOM 151 SG CYS A 13 -3.385 -2.028 -5.737 1.00 0.00 S ATOM 0 H CYS A 13 -2.135 1.895 -4.622 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.376 0.601 -7.059 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.597 -0.550 -5.099 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.066 -0.193 -4.213 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.882 -2.990 -5.022 1.00 0.00 H new ATOM 156 N SER A 14 -4.714 0.715 -7.832 1.00 0.00 N ATOM 157 CA SER A 14 -6.085 0.721 -8.328 1.00 0.00 C ATOM 158 C SER A 14 -6.578 -0.701 -8.580 1.00 0.00 C ATOM 159 O SER A 14 -7.181 -0.986 -9.614 1.00 0.00 O ATOM 160 CB SER A 14 -6.181 1.541 -9.616 1.00 0.00 C ATOM 161 OG SER A 14 -5.862 2.902 -9.379 1.00 0.00 O ATOM 0 H SER A 14 -4.002 0.698 -8.562 1.00 0.00 H new ATOM 0 HA SER A 14 -6.718 1.177 -7.567 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.503 1.130 -10.364 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.189 1.466 -10.024 1.00 0.00 H new ATOM 0 HG SER A 14 -5.929 3.405 -10.218 1.00 0.00 H new ATOM 167 N GLU A 15 -6.316 -1.589 -7.626 1.00 0.00 N ATOM 168 CA GLU A 15 -6.732 -2.981 -7.744 1.00 0.00 C ATOM 169 C GLU A 15 -7.432 -3.450 -6.472 1.00 0.00 C ATOM 170 O GLU A 15 -8.453 -4.136 -6.528 1.00 0.00 O ATOM 171 CB GLU A 15 -5.524 -3.874 -8.034 1.00 0.00 C ATOM 172 CG GLU A 15 -5.218 -4.022 -9.515 1.00 0.00 C ATOM 173 CD GLU A 15 -6.398 -4.552 -10.305 1.00 0.00 C ATOM 174 OE1 GLU A 15 -7.167 -5.365 -9.749 1.00 0.00 O ATOM 175 OE2 GLU A 15 -6.554 -4.156 -11.479 1.00 0.00 O ATOM 0 H GLU A 15 -5.818 -1.369 -6.764 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.436 -3.054 -8.573 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.649 -3.462 -7.530 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.702 -4.861 -7.608 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.920 -3.054 -9.919 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.370 -4.695 -9.641 1.00 0.00 H new ATOM 182 N CYS A 16 -6.875 -3.076 -5.325 1.00 0.00 N ATOM 183 CA CYS A 16 -7.442 -3.458 -4.038 1.00 0.00 C ATOM 184 C CYS A 16 -7.736 -2.226 -3.186 1.00 0.00 C ATOM 185 O CYS A 16 -8.793 -2.127 -2.564 1.00 0.00 O ATOM 186 CB CYS A 16 -6.487 -4.391 -3.292 1.00 0.00 C ATOM 187 SG CYS A 16 -4.958 -3.584 -2.716 1.00 0.00 S ATOM 0 H CYS A 16 -6.030 -2.508 -5.261 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.379 -3.982 -4.224 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.007 -4.815 -2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.223 -5.222 -3.946 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.369 -3.004 -3.719 1.00 0.00 H new ATOM 192 N GLY A 17 -6.793 -1.290 -3.164 1.00 0.00 N ATOM 193 CA GLY A 17 -6.969 -0.077 -2.386 1.00 0.00 C ATOM 194 C GLY A 17 -5.782 0.214 -1.490 1.00 0.00 C ATOM 195 O GLY A 17 -5.934 0.378 -0.279 1.00 0.00 O ATOM 0 H GLY A 17 -5.910 -1.349 -3.671 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.126 0.764 -3.061 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.868 -0.168 -1.776 1.00 0.00 H new ATOM 199 N LYS A 18 -4.596 0.278 -2.084 1.00 0.00 N ATOM 200 CA LYS A 18 -3.377 0.551 -1.332 1.00 0.00 C ATOM 201 C LYS A 18 -2.719 1.841 -1.812 1.00 0.00 C ATOM 202 O LYS A 18 -3.027 2.341 -2.893 1.00 0.00 O ATOM 203 CB LYS A 18 -2.396 -0.616 -1.469 1.00 0.00 C ATOM 204 CG LYS A 18 -2.619 -1.720 -0.450 1.00 0.00 C ATOM 205 CD LYS A 18 -1.833 -1.469 0.826 1.00 0.00 C ATOM 206 CE LYS A 18 -0.372 -1.863 0.668 1.00 0.00 C ATOM 207 NZ LYS A 18 0.512 -1.099 1.590 1.00 0.00 N ATOM 0 H LYS A 18 -4.453 0.144 -3.085 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.646 0.670 -0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.481 -1.036 -2.471 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.379 -0.239 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.681 -1.791 -0.216 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.322 -2.677 -0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.900 -0.415 1.094 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.277 -2.035 1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.261 -2.930 0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.059 -1.690 -0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.499 -1.397 1.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.426 -0.082 1.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.230 -1.284 2.574 1.00 0.00 H new ATOM 221 N ALA A 19 -1.809 2.373 -1.002 1.00 0.00 N ATOM 222 CA ALA A 19 -1.105 3.602 -1.346 1.00 0.00 C ATOM 223 C ALA A 19 0.405 3.412 -1.259 1.00 0.00 C ATOM 224 O ALA A 19 0.891 2.536 -0.543 1.00 0.00 O ATOM 225 CB ALA A 19 -1.550 4.737 -0.437 1.00 0.00 C ATOM 0 H ALA A 19 -1.542 1.972 -0.103 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.353 3.858 -2.376 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.016 5.649 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.622 4.897 -0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.331 4.480 0.599 1.00 0.00 H new ATOM 231 N PHE A 20 1.144 4.238 -1.993 1.00 0.00 N ATOM 232 CA PHE A 20 2.600 4.160 -2.000 1.00 0.00 C ATOM 233 C PHE A 20 3.215 5.496 -2.407 1.00 0.00 C ATOM 234 O PHE A 20 2.666 6.214 -3.243 1.00 0.00 O ATOM 235 CB PHE A 20 3.068 3.058 -2.953 1.00 0.00 C ATOM 236 CG PHE A 20 2.339 1.758 -2.770 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.041 1.606 -3.228 1.00 0.00 C ATOM 238 CD2 PHE A 20 2.953 0.687 -2.140 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.367 0.411 -3.062 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.284 -0.511 -1.971 1.00 0.00 C ATOM 241 CZ PHE A 20 0.990 -0.649 -2.431 1.00 0.00 C ATOM 0 H PHE A 20 0.758 4.969 -2.591 1.00 0.00 H new ATOM 0 HA PHE A 20 2.931 3.921 -0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.937 3.397 -3.980 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.135 2.891 -2.806 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.549 2.432 -3.721 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.965 0.789 -1.777 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.645 0.306 -3.425 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.774 -1.339 -1.479 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.465 -1.584 -2.298 1.00 0.00 H new ATOM 251 N ARG A 21 4.356 5.822 -1.811 1.00 0.00 N ATOM 252 CA ARG A 21 5.045 7.071 -2.110 1.00 0.00 C ATOM 253 C ARG A 21 6.202 6.837 -3.077 1.00 0.00 C ATOM 254 O ARG A 21 7.110 7.661 -3.186 1.00 0.00 O ATOM 255 CB ARG A 21 5.565 7.713 -0.822 1.00 0.00 C ATOM 256 CG ARG A 21 5.906 9.187 -0.970 1.00 0.00 C ATOM 257 CD ARG A 21 6.784 9.673 0.172 1.00 0.00 C ATOM 258 NE ARG A 21 5.995 10.172 1.295 1.00 0.00 N ATOM 259 CZ ARG A 21 6.521 10.794 2.344 1.00 0.00 C ATOM 260 NH1 ARG A 21 7.830 10.994 2.413 1.00 0.00 N ATOM 261 NH2 ARG A 21 5.737 11.219 3.327 1.00 0.00 N ATOM 0 H ARG A 21 4.824 5.238 -1.118 1.00 0.00 H new ATOM 0 HA ARG A 21 4.331 7.746 -2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.814 7.599 -0.041 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.453 7.175 -0.491 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.418 9.350 -1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.987 9.773 -0.999 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.422 8.857 0.511 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.442 10.464 -0.188 1.00 0.00 H new ATOM 0 HE ARG A 21 4.984 10.035 1.273 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.436 10.670 1.659 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.231 11.472 3.220 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.729 11.068 3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.142 11.697 4.132 1.00 0.00 H new ATOM 275 N SER A 22 6.163 5.707 -3.775 1.00 0.00 N ATOM 276 CA SER A 22 7.210 5.361 -4.730 1.00 0.00 C ATOM 277 C SER A 22 6.700 4.351 -5.753 1.00 0.00 C ATOM 278 O SER A 22 5.984 3.409 -5.411 1.00 0.00 O ATOM 279 CB SER A 22 8.428 4.794 -3.999 1.00 0.00 C ATOM 280 OG SER A 22 9.435 4.401 -4.916 1.00 0.00 O ATOM 0 H SER A 22 5.418 5.015 -3.697 1.00 0.00 H new ATOM 0 HA SER A 22 7.502 6.269 -5.257 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.827 5.543 -3.315 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.128 3.938 -3.395 1.00 0.00 H new ATOM 0 HG SER A 22 10.204 4.044 -4.424 1.00 0.00 H new ATOM 286 N LYS A 23 7.074 4.553 -7.012 1.00 0.00 N ATOM 287 CA LYS A 23 6.658 3.660 -8.087 1.00 0.00 C ATOM 288 C LYS A 23 7.074 2.223 -7.793 1.00 0.00 C ATOM 289 O LYS A 23 6.237 1.375 -7.484 1.00 0.00 O ATOM 290 CB LYS A 23 7.261 4.116 -9.418 1.00 0.00 C ATOM 291 CG LYS A 23 6.858 3.247 -10.597 1.00 0.00 C ATOM 292 CD LYS A 23 6.954 4.008 -11.909 1.00 0.00 C ATOM 293 CE LYS A 23 8.387 4.068 -12.414 1.00 0.00 C ATOM 294 NZ LYS A 23 8.550 5.072 -13.503 1.00 0.00 N ATOM 0 H LYS A 23 7.665 5.328 -7.313 1.00 0.00 H new ATOM 0 HA LYS A 23 5.571 3.697 -8.156 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.955 5.144 -9.613 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.348 4.118 -9.333 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.500 2.367 -10.638 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.838 2.891 -10.456 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.323 3.527 -12.657 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.572 5.020 -11.773 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.053 4.317 -11.588 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.685 3.085 -12.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.540 5.083 -13.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.933 4.821 -14.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.290 6.014 -13.148 1.00 0.00 H new ATOM 308 N SER A 24 8.373 1.956 -7.890 1.00 0.00 N ATOM 309 CA SER A 24 8.900 0.620 -7.637 1.00 0.00 C ATOM 310 C SER A 24 8.124 -0.067 -6.517 1.00 0.00 C ATOM 311 O SER A 24 7.838 -1.262 -6.588 1.00 0.00 O ATOM 312 CB SER A 24 10.384 0.695 -7.272 1.00 0.00 C ATOM 313 OG SER A 24 10.565 1.258 -5.984 1.00 0.00 O ATOM 0 H SER A 24 9.079 2.647 -8.142 1.00 0.00 H new ATOM 0 HA SER A 24 8.786 0.033 -8.548 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.819 -0.304 -7.300 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.914 1.295 -8.012 1.00 0.00 H new ATOM 0 HG SER A 24 11.522 1.293 -5.774 1.00 0.00 H new ATOM 319 N TYR A 25 7.786 0.698 -5.485 1.00 0.00 N ATOM 320 CA TYR A 25 7.045 0.164 -4.348 1.00 0.00 C ATOM 321 C TYR A 25 5.725 -0.454 -4.800 1.00 0.00 C ATOM 322 O TYR A 25 5.382 -1.570 -4.409 1.00 0.00 O ATOM 323 CB TYR A 25 6.780 1.266 -3.322 1.00 0.00 C ATOM 324 CG TYR A 25 6.688 0.760 -1.900 1.00 0.00 C ATOM 325 CD1 TYR A 25 6.472 -0.587 -1.634 1.00 0.00 C ATOM 326 CD2 TYR A 25 6.816 1.628 -0.823 1.00 0.00 C ATOM 327 CE1 TYR A 25 6.387 -1.053 -0.336 1.00 0.00 C ATOM 328 CE2 TYR A 25 6.733 1.170 0.478 1.00 0.00 C ATOM 329 CZ TYR A 25 6.519 -0.171 0.716 1.00 0.00 C ATOM 330 OH TYR A 25 6.434 -0.631 2.010 1.00 0.00 O ATOM 0 H TYR A 25 8.013 1.690 -5.412 1.00 0.00 H new ATOM 0 HA TYR A 25 7.651 -0.615 -3.886 1.00 0.00 H new ATOM 0 HB2 TYR A 25 7.576 2.008 -3.384 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.850 1.774 -3.579 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.369 -1.281 -2.455 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.983 2.679 -1.006 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.218 -2.103 -0.146 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.835 1.859 1.304 1.00 0.00 H new ATOM 0 HH TYR A 25 6.550 0.118 2.632 1.00 0.00 H new ATOM 340 N LEU A 26 4.989 0.280 -5.628 1.00 0.00 N ATOM 341 CA LEU A 26 3.706 -0.195 -6.135 1.00 0.00 C ATOM 342 C LEU A 26 3.873 -1.507 -6.895 1.00 0.00 C ATOM 343 O LEU A 26 3.190 -2.491 -6.610 1.00 0.00 O ATOM 344 CB LEU A 26 3.075 0.859 -7.047 1.00 0.00 C ATOM 345 CG LEU A 26 1.794 0.441 -7.770 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.690 0.140 -6.768 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.353 1.525 -8.743 1.00 0.00 C ATOM 0 H LEU A 26 5.258 1.205 -5.962 1.00 0.00 H new ATOM 0 HA LEU A 26 3.049 -0.371 -5.283 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.859 1.745 -6.450 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.812 1.151 -7.795 1.00 0.00 H new ATOM 0 HG LEU A 26 1.999 -0.467 -8.337 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.214 -0.156 -7.300 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.006 -0.671 -6.111 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.486 1.030 -6.173 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.440 1.211 -9.249 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.165 2.450 -8.197 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.137 1.692 -9.481 1.00 0.00 H new ATOM 359 N ILE A 27 4.785 -1.514 -7.861 1.00 0.00 N ATOM 360 CA ILE A 27 5.043 -2.706 -8.659 1.00 0.00 C ATOM 361 C ILE A 27 5.235 -3.931 -7.771 1.00 0.00 C ATOM 362 O ILE A 27 4.639 -4.982 -8.009 1.00 0.00 O ATOM 363 CB ILE A 27 6.289 -2.530 -9.547 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.109 -1.335 -10.486 1.00 0.00 C ATOM 365 CG2 ILE A 27 6.557 -3.799 -10.342 1.00 0.00 C ATOM 366 CD1 ILE A 27 7.409 -0.812 -11.055 1.00 0.00 C ATOM 0 H ILE A 27 5.358 -0.708 -8.110 1.00 0.00 H new ATOM 0 HA ILE A 27 4.171 -2.854 -9.296 1.00 0.00 H new ATOM 0 HB ILE A 27 7.149 -2.338 -8.906 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.453 -1.624 -11.307 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.609 -0.531 -9.946 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.441 -3.659 -10.965 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.725 -4.629 -9.656 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.698 -4.020 -10.976 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.205 0.034 -11.711 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.059 -0.491 -10.241 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.901 -1.601 -11.623 1.00 0.00 H new ATOM 378 N ILE A 28 6.068 -3.787 -6.746 1.00 0.00 N ATOM 379 CA ILE A 28 6.336 -4.881 -5.821 1.00 0.00 C ATOM 380 C ILE A 28 5.054 -5.356 -5.145 1.00 0.00 C ATOM 381 O ILE A 28 4.987 -6.473 -4.631 1.00 0.00 O ATOM 382 CB ILE A 28 7.350 -4.468 -4.738 1.00 0.00 C ATOM 383 CG1 ILE A 28 8.628 -3.929 -5.385 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.666 -5.647 -3.830 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.379 -2.947 -4.513 1.00 0.00 C ATOM 0 H ILE A 28 6.569 -2.924 -6.535 1.00 0.00 H new ATOM 0 HA ILE A 28 6.757 -5.695 -6.410 1.00 0.00 H new ATOM 0 HB ILE A 28 6.910 -3.676 -4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.285 -4.765 -5.625 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.372 -3.444 -6.327 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.384 -5.339 -3.070 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.751 -5.990 -3.347 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.090 -6.459 -4.422 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.273 -2.607 -5.035 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.739 -2.092 -4.294 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.666 -3.434 -3.581 1.00 0.00 H new ATOM 397 N HIS A 29 4.036 -4.500 -5.152 1.00 0.00 N ATOM 398 CA HIS A 29 2.754 -4.833 -4.541 1.00 0.00 C ATOM 399 C HIS A 29 1.764 -5.327 -5.592 1.00 0.00 C ATOM 400 O HIS A 29 0.810 -6.036 -5.275 1.00 0.00 O ATOM 401 CB HIS A 29 2.180 -3.616 -3.815 1.00 0.00 C ATOM 402 CG HIS A 29 0.728 -3.752 -3.474 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.282 -4.277 -2.279 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.381 -3.426 -4.177 1.00 0.00 C ATOM 405 CE1 HIS A 29 -1.039 -4.270 -2.264 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.466 -3.758 -3.404 1.00 0.00 N ATOM 0 H HIS A 29 4.074 -3.572 -5.574 1.00 0.00 H new ATOM 0 HA HIS A 29 2.920 -5.632 -3.819 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.746 -3.450 -2.898 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.317 -2.733 -4.439 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.879 -4.617 -1.525 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.408 -2.986 -5.163 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.664 -4.623 -1.457 1.00 0.00 H new ATOM 414 N MET A 30 1.998 -4.946 -6.844 1.00 0.00 N ATOM 415 CA MET A 30 1.127 -5.351 -7.941 1.00 0.00 C ATOM 416 C MET A 30 1.535 -6.718 -8.483 1.00 0.00 C ATOM 417 O MET A 30 0.719 -7.637 -8.551 1.00 0.00 O ATOM 418 CB MET A 30 1.168 -4.312 -9.063 1.00 0.00 C ATOM 419 CG MET A 30 0.530 -2.985 -8.685 1.00 0.00 C ATOM 420 SD MET A 30 -0.188 -2.131 -10.101 1.00 0.00 S ATOM 421 CE MET A 30 -1.760 -2.978 -10.245 1.00 0.00 C ATOM 0 H MET A 30 2.783 -4.358 -7.124 1.00 0.00 H new ATOM 0 HA MET A 30 0.109 -5.421 -7.557 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.205 -4.139 -9.349 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.659 -4.714 -9.939 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.245 -3.159 -7.939 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.280 -2.344 -8.222 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.323 -2.561 -11.080 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.587 -4.040 -10.418 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.329 -2.849 -9.324 1.00 0.00 H new ATOM 431 N ARG A 31 2.801 -6.844 -8.866 1.00 0.00 N ATOM 432 CA ARG A 31 3.315 -8.098 -9.403 1.00 0.00 C ATOM 433 C ARG A 31 2.822 -9.284 -8.581 1.00 0.00 C ATOM 434 O ARG A 31 2.766 -10.413 -9.070 1.00 0.00 O ATOM 435 CB ARG A 31 4.845 -8.079 -9.425 1.00 0.00 C ATOM 436 CG ARG A 31 5.472 -7.995 -8.043 1.00 0.00 C ATOM 437 CD ARG A 31 5.727 -9.377 -7.463 1.00 0.00 C ATOM 438 NE ARG A 31 7.057 -9.877 -7.802 1.00 0.00 N ATOM 439 CZ ARG A 31 7.575 -10.991 -7.297 1.00 0.00 C ATOM 440 NH1 ARG A 31 6.878 -11.718 -6.435 1.00 0.00 N ATOM 441 NH2 ARG A 31 8.792 -11.380 -7.654 1.00 0.00 N ATOM 0 H ARG A 31 3.490 -6.093 -8.814 1.00 0.00 H new ATOM 0 HA ARG A 31 2.945 -8.206 -10.423 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.204 -8.979 -9.924 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.181 -7.230 -10.020 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.411 -7.444 -8.101 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.815 -7.435 -7.377 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.619 -9.341 -6.379 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.973 -10.071 -7.835 1.00 0.00 H new ATOM 0 HE ARG A 31 7.619 -9.341 -8.463 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.942 -11.422 -6.158 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.278 -12.573 -6.049 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.331 -10.823 -8.317 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.188 -12.236 -7.265 1.00 0.00 H new ATOM 455 N THR A 32 2.465 -9.022 -7.327 1.00 0.00 N ATOM 456 CA THR A 32 1.979 -10.067 -6.436 1.00 0.00 C ATOM 457 C THR A 32 0.520 -10.402 -6.726 1.00 0.00 C ATOM 458 O THR A 32 0.162 -11.568 -6.896 1.00 0.00 O ATOM 459 CB THR A 32 2.115 -9.654 -4.958 1.00 0.00 C ATOM 460 OG1 THR A 32 1.319 -8.491 -4.700 1.00 0.00 O ATOM 461 CG2 THR A 32 3.567 -9.369 -4.608 1.00 0.00 C ATOM 0 H THR A 32 2.504 -8.094 -6.906 1.00 0.00 H new ATOM 0 HA THR A 32 2.595 -10.948 -6.617 1.00 0.00 H new ATOM 0 HB THR A 32 1.764 -10.479 -4.338 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.551 -7.787 -5.341 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.638 -9.079 -3.560 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.165 -10.264 -4.779 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.940 -8.559 -5.234 1.00 0.00 H new ATOM 469 N HIS A 33 -0.319 -9.372 -6.783 1.00 0.00 N ATOM 470 CA HIS A 33 -1.740 -9.558 -7.054 1.00 0.00 C ATOM 471 C HIS A 33 -1.956 -10.661 -8.086 1.00 0.00 C ATOM 472 O HIS A 33 -2.695 -11.616 -7.845 1.00 0.00 O ATOM 473 CB HIS A 33 -2.361 -8.252 -7.549 1.00 0.00 C ATOM 474 CG HIS A 33 -2.791 -7.337 -6.444 1.00 0.00 C ATOM 475 ND1 HIS A 33 -3.515 -7.765 -5.351 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.593 -6.010 -6.266 1.00 0.00 C ATOM 477 CE1 HIS A 33 -3.745 -6.740 -4.550 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.195 -5.663 -5.082 1.00 0.00 N ATOM 0 H HIS A 33 -0.039 -8.401 -6.645 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.227 -9.854 -6.125 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.640 -7.733 -8.180 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.223 -8.483 -8.174 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -3.824 -8.723 -5.187 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.060 -5.347 -6.932 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.290 -6.776 -3.618 1.00 0.00 H new