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 96:sc= 0.977 USER MOD Set 1.2: A 16 CYS SG : rot -53:sc= -1.04 USER MOD Set 1.3: A 29 HIS : no HD1:sc= 0.0895 K(o=-2.6,f=-5.2) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -2.64! K(o=-2.6!,f=-5.1) 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 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 158:sc=-0.00184 (180deg=-0.534) 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 -165:sc= -0.013 (180deg=-0.28) USER MOD Single : A 32 THR OG1 : rot -75:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.976 9.605 -5.434 1.00 0.00 N ATOM 105 CA PRO A 10 0.773 9.610 -6.886 1.00 0.00 C ATOM 106 C PRO A 10 0.430 8.226 -7.427 1.00 0.00 C ATOM 107 O PRO A 10 -0.263 8.099 -8.437 1.00 0.00 O ATOM 108 CB PRO A 10 2.125 10.077 -7.431 1.00 0.00 C ATOM 109 CG PRO A 10 3.110 9.697 -6.380 1.00 0.00 C ATOM 110 CD PRO A 10 2.386 9.825 -5.068 1.00 0.00 C ATOM 0 HA PRO A 10 -0.063 10.245 -7.179 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.356 9.596 -8.382 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.130 11.153 -7.608 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.468 8.678 -6.530 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.983 10.349 -6.409 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.733 9.088 -4.344 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.536 10.807 -4.620 1.00 0.00 H new ATOM 118 N TYR A 11 0.917 7.193 -6.750 1.00 0.00 N ATOM 119 CA TYR A 11 0.663 5.819 -7.165 1.00 0.00 C ATOM 120 C TYR A 11 -0.292 5.126 -6.198 1.00 0.00 C ATOM 121 O TYR A 11 0.090 4.753 -5.090 1.00 0.00 O ATOM 122 CB TYR A 11 1.976 5.038 -7.249 1.00 0.00 C ATOM 123 CG TYR A 11 3.043 5.735 -8.062 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.049 5.658 -9.449 1.00 0.00 C ATOM 125 CD2 TYR A 11 4.047 6.469 -7.443 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.023 6.292 -10.196 1.00 0.00 C ATOM 127 CE2 TYR A 11 5.024 7.108 -8.182 1.00 0.00 C ATOM 128 CZ TYR A 11 5.008 7.016 -9.558 1.00 0.00 C ATOM 129 OH TYR A 11 5.980 7.650 -10.298 1.00 0.00 O ATOM 0 H TYR A 11 1.490 7.281 -5.911 1.00 0.00 H new ATOM 0 HA TYR A 11 0.199 5.844 -8.151 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.353 4.867 -6.241 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.780 4.059 -7.686 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.279 5.093 -9.952 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.064 6.541 -6.366 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.013 6.221 -11.274 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.796 7.676 -7.685 1.00 0.00 H new ATOM 0 HH TYR A 11 6.597 8.117 -9.696 1.00 0.00 H new ATOM 139 N GLY A 12 -1.539 4.956 -6.628 1.00 0.00 N ATOM 140 CA GLY A 12 -2.531 4.308 -5.790 1.00 0.00 C ATOM 141 C GLY A 12 -3.155 3.100 -6.459 1.00 0.00 C ATOM 142 O GLY A 12 -3.828 3.226 -7.482 1.00 0.00 O ATOM 0 H GLY A 12 -1.880 5.256 -7.542 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.066 4.001 -4.853 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.313 5.024 -5.538 1.00 0.00 H new ATOM 146 N CYS A 13 -2.931 1.924 -5.882 1.00 0.00 N ATOM 147 CA CYS A 13 -3.474 0.687 -6.429 1.00 0.00 C ATOM 148 C CYS A 13 -4.995 0.659 -6.307 1.00 0.00 C ATOM 149 O CYS A 13 -5.552 1.033 -5.275 1.00 0.00 O ATOM 150 CB CYS A 13 -2.871 -0.521 -5.709 1.00 0.00 C ATOM 151 SG CYS A 13 -3.240 -2.119 -6.503 1.00 0.00 S ATOM 0 H CYS A 13 -2.376 1.802 -5.035 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.211 0.640 -7.486 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.790 -0.396 -5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.242 -0.542 -4.684 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.253 -2.456 -7.280 1.00 0.00 H new ATOM 156 N SER A 14 -5.660 0.214 -7.368 1.00 0.00 N ATOM 157 CA SER A 14 -7.116 0.141 -7.381 1.00 0.00 C ATOM 158 C SER A 14 -7.593 -1.266 -7.031 1.00 0.00 C ATOM 159 O SER A 14 -8.575 -1.438 -6.311 1.00 0.00 O ATOM 160 CB SER A 14 -7.656 0.547 -8.754 1.00 0.00 C ATOM 161 OG SER A 14 -8.968 1.072 -8.652 1.00 0.00 O ATOM 0 H SER A 14 -5.214 -0.101 -8.229 1.00 0.00 H new ATOM 0 HA SER A 14 -7.496 0.833 -6.629 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.997 1.291 -9.202 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.658 -0.318 -9.418 1.00 0.00 H new ATOM 0 HG SER A 14 -9.289 1.325 -9.543 1.00 0.00 H new ATOM 167 N GLU A 15 -6.888 -2.268 -7.548 1.00 0.00 N ATOM 168 CA GLU A 15 -7.240 -3.660 -7.290 1.00 0.00 C ATOM 169 C GLU A 15 -7.654 -3.856 -5.835 1.00 0.00 C ATOM 170 O GLU A 15 -8.752 -4.334 -5.549 1.00 0.00 O ATOM 171 CB GLU A 15 -6.062 -4.577 -7.626 1.00 0.00 C ATOM 172 CG GLU A 15 -5.961 -4.924 -9.101 1.00 0.00 C ATOM 173 CD GLU A 15 -5.114 -3.934 -9.877 1.00 0.00 C ATOM 174 OE1 GLU A 15 -5.183 -2.725 -9.569 1.00 0.00 O ATOM 175 OE2 GLU A 15 -4.381 -4.366 -10.791 1.00 0.00 O ATOM 0 H GLU A 15 -6.072 -2.142 -8.147 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.086 -3.919 -7.927 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.136 -4.095 -7.311 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.154 -5.498 -7.050 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.536 -5.922 -9.207 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.962 -4.956 -9.532 1.00 0.00 H new ATOM 182 N CYS A 16 -6.766 -3.485 -4.918 1.00 0.00 N ATOM 183 CA CYS A 16 -7.036 -3.621 -3.492 1.00 0.00 C ATOM 184 C CYS A 16 -7.357 -2.266 -2.868 1.00 0.00 C ATOM 185 O CYS A 16 -8.287 -2.141 -2.073 1.00 0.00 O ATOM 186 CB CYS A 16 -5.836 -4.251 -2.782 1.00 0.00 C ATOM 187 SG CYS A 16 -4.313 -3.255 -2.870 1.00 0.00 S ATOM 0 H CYS A 16 -5.853 -3.088 -5.138 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.903 -4.271 -3.372 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.091 -4.413 -1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.642 -5.231 -3.219 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.056 -2.965 -4.111 1.00 0.00 H new ATOM 192 N GLY A 17 -6.578 -1.252 -3.235 1.00 0.00 N ATOM 193 CA GLY A 17 -6.795 0.080 -2.702 1.00 0.00 C ATOM 194 C GLY A 17 -5.662 0.537 -1.804 1.00 0.00 C ATOM 195 O GLY A 17 -5.879 0.868 -0.638 1.00 0.00 O ATOM 0 H GLY A 17 -5.801 -1.330 -3.891 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.908 0.784 -3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.729 0.095 -2.140 1.00 0.00 H new ATOM 199 N LYS A 18 -4.449 0.553 -2.346 1.00 0.00 N ATOM 200 CA LYS A 18 -3.277 0.971 -1.587 1.00 0.00 C ATOM 201 C LYS A 18 -2.616 2.186 -2.231 1.00 0.00 C ATOM 202 O LYS A 18 -3.036 2.641 -3.294 1.00 0.00 O ATOM 203 CB LYS A 18 -2.271 -0.177 -1.488 1.00 0.00 C ATOM 204 CG LYS A 18 -2.612 -1.195 -0.414 1.00 0.00 C ATOM 205 CD LYS A 18 -1.468 -2.168 -0.183 1.00 0.00 C ATOM 206 CE LYS A 18 -1.525 -2.775 1.210 1.00 0.00 C ATOM 207 NZ LYS A 18 -0.843 -4.098 1.267 1.00 0.00 N ATOM 0 H LYS A 18 -4.252 0.281 -3.309 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.604 1.246 -0.584 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.215 -0.683 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.282 0.234 -1.286 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.845 -0.678 0.517 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.506 -1.746 -0.705 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.508 -2.962 -0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.517 -1.652 -0.317 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.058 -2.095 1.922 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.565 -2.889 1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.904 -4.479 2.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.305 -4.755 0.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.156 -3.985 1.002 1.00 0.00 H new ATOM 221 N ALA A 19 -1.580 2.705 -1.580 1.00 0.00 N ATOM 222 CA ALA A 19 -0.860 3.865 -2.091 1.00 0.00 C ATOM 223 C ALA A 19 0.629 3.767 -1.779 1.00 0.00 C ATOM 224 O ALA A 19 1.019 3.504 -0.641 1.00 0.00 O ATOM 225 CB ALA A 19 -1.441 5.145 -1.511 1.00 0.00 C ATOM 0 H ALA A 19 -1.221 2.340 -0.698 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.977 3.886 -3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.893 6.003 -1.901 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.491 5.227 -1.791 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.355 5.124 -0.425 1.00 0.00 H new ATOM 231 N PHE A 20 1.458 3.981 -2.795 1.00 0.00 N ATOM 232 CA PHE A 20 2.905 3.916 -2.629 1.00 0.00 C ATOM 233 C PHE A 20 3.568 5.196 -3.128 1.00 0.00 C ATOM 234 O PHE A 20 3.593 5.468 -4.328 1.00 0.00 O ATOM 235 CB PHE A 20 3.472 2.709 -3.379 1.00 0.00 C ATOM 236 CG PHE A 20 2.671 1.453 -3.187 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.494 1.253 -3.890 1.00 0.00 C ATOM 238 CD2 PHE A 20 3.094 0.474 -2.303 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.754 0.098 -3.716 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.359 -0.683 -2.126 1.00 0.00 C ATOM 241 CZ PHE A 20 1.186 -0.870 -2.832 1.00 0.00 C ATOM 0 H PHE A 20 1.152 4.201 -3.743 1.00 0.00 H new ATOM 0 HA PHE A 20 3.119 3.808 -1.566 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.518 2.942 -4.443 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.495 2.532 -3.046 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.151 2.008 -4.582 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.008 0.616 -1.746 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.161 -0.047 -4.271 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.701 -1.440 -1.436 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.608 -1.772 -2.692 1.00 0.00 H new ATOM 251 N ARG A 21 4.105 5.979 -2.197 1.00 0.00 N ATOM 252 CA ARG A 21 4.767 7.232 -2.541 1.00 0.00 C ATOM 253 C ARG A 21 5.620 7.069 -3.795 1.00 0.00 C ATOM 254 O ARG A 21 5.668 7.958 -4.645 1.00 0.00 O ATOM 255 CB ARG A 21 5.637 7.710 -1.377 1.00 0.00 C ATOM 256 CG ARG A 21 6.457 8.949 -1.699 1.00 0.00 C ATOM 257 CD ARG A 21 5.658 10.221 -1.465 1.00 0.00 C ATOM 258 NE ARG A 21 6.309 11.391 -2.048 1.00 0.00 N ATOM 259 CZ ARG A 21 5.965 12.642 -1.762 1.00 0.00 C ATOM 260 NH1 ARG A 21 4.983 12.885 -0.905 1.00 0.00 N ATOM 261 NH2 ARG A 21 6.605 13.654 -2.334 1.00 0.00 N ATOM 0 H ARG A 21 4.094 5.768 -1.199 1.00 0.00 H new ATOM 0 HA ARG A 21 3.998 7.978 -2.740 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.998 7.920 -0.519 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.311 6.905 -1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.355 8.963 -1.081 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.785 8.910 -2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.663 10.108 -1.895 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.527 10.375 -0.394 1.00 0.00 H new ATOM 0 HE ARG A 21 7.069 11.240 -2.711 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.489 12.110 -0.463 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.722 13.847 -0.688 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.361 13.472 -2.994 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.341 14.614 -2.114 1.00 0.00 H new ATOM 275 N SER A 22 6.293 5.928 -3.903 1.00 0.00 N ATOM 276 CA SER A 22 7.148 5.650 -5.051 1.00 0.00 C ATOM 277 C SER A 22 6.526 4.583 -5.947 1.00 0.00 C ATOM 278 O SER A 22 5.701 3.785 -5.501 1.00 0.00 O ATOM 279 CB SER A 22 8.533 5.196 -4.584 1.00 0.00 C ATOM 280 OG SER A 22 9.184 6.218 -3.849 1.00 0.00 O ATOM 0 H SER A 22 6.263 5.181 -3.209 1.00 0.00 H new ATOM 0 HA SER A 22 7.250 6.569 -5.628 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.437 4.304 -3.965 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.139 4.922 -5.447 1.00 0.00 H new ATOM 0 HG SER A 22 10.066 5.902 -3.561 1.00 0.00 H new ATOM 286 N LYS A 23 6.928 4.575 -7.213 1.00 0.00 N ATOM 287 CA LYS A 23 6.412 3.607 -8.174 1.00 0.00 C ATOM 288 C LYS A 23 6.948 2.210 -7.879 1.00 0.00 C ATOM 289 O LYS A 23 6.190 1.241 -7.836 1.00 0.00 O ATOM 290 CB LYS A 23 6.791 4.020 -9.598 1.00 0.00 C ATOM 291 CG LYS A 23 8.290 4.116 -9.825 1.00 0.00 C ATOM 292 CD LYS A 23 8.627 5.132 -10.903 1.00 0.00 C ATOM 293 CE LYS A 23 8.664 4.490 -12.282 1.00 0.00 C ATOM 294 NZ LYS A 23 7.296 4.202 -12.797 1.00 0.00 N ATOM 0 H LYS A 23 7.610 5.228 -7.598 1.00 0.00 H new ATOM 0 HA LYS A 23 5.326 3.587 -8.085 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.371 3.300 -10.300 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.336 4.985 -9.821 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.783 4.395 -8.894 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.679 3.139 -10.111 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.888 5.933 -10.893 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.593 5.587 -10.686 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.182 5.151 -12.977 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.237 3.564 -12.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.324 4.125 -13.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.954 3.307 -12.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.653 4.973 -12.525 1.00 0.00 H new ATOM 308 N SER A 24 8.257 2.114 -7.674 1.00 0.00 N ATOM 309 CA SER A 24 8.894 0.834 -7.385 1.00 0.00 C ATOM 310 C SER A 24 8.139 0.087 -6.289 1.00 0.00 C ATOM 311 O SER A 24 7.905 -1.117 -6.392 1.00 0.00 O ATOM 312 CB SER A 24 10.349 1.048 -6.962 1.00 0.00 C ATOM 313 OG SER A 24 10.931 -0.161 -6.506 1.00 0.00 O ATOM 0 H SER A 24 8.898 2.907 -7.703 1.00 0.00 H new ATOM 0 HA SER A 24 8.872 0.232 -8.293 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.922 1.436 -7.804 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.395 1.798 -6.172 1.00 0.00 H new ATOM 0 HG SER A 24 11.861 0.002 -6.243 1.00 0.00 H new ATOM 319 N TYR A 25 7.762 0.811 -5.241 1.00 0.00 N ATOM 320 CA TYR A 25 7.036 0.217 -4.125 1.00 0.00 C ATOM 321 C TYR A 25 5.772 -0.486 -4.609 1.00 0.00 C ATOM 322 O TYR A 25 5.443 -1.582 -4.153 1.00 0.00 O ATOM 323 CB TYR A 25 6.673 1.290 -3.097 1.00 0.00 C ATOM 324 CG TYR A 25 7.799 1.620 -2.142 1.00 0.00 C ATOM 325 CD1 TYR A 25 8.975 2.203 -2.598 1.00 0.00 C ATOM 326 CD2 TYR A 25 7.687 1.348 -0.784 1.00 0.00 C ATOM 327 CE1 TYR A 25 10.006 2.505 -1.730 1.00 0.00 C ATOM 328 CE2 TYR A 25 8.712 1.647 0.092 1.00 0.00 C ATOM 329 CZ TYR A 25 9.870 2.225 -0.386 1.00 0.00 C ATOM 330 OH TYR A 25 10.894 2.525 0.482 1.00 0.00 O ATOM 0 H TYR A 25 7.947 1.809 -5.141 1.00 0.00 H new ATOM 0 HA TYR A 25 7.685 -0.523 -3.656 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.375 2.198 -3.622 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.808 0.955 -2.524 1.00 0.00 H new ATOM 0 HD1 TYR A 25 9.085 2.424 -3.649 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.782 0.895 -0.407 1.00 0.00 H new ATOM 0 HE1 TYR A 25 10.913 2.958 -2.101 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.608 1.430 1.145 1.00 0.00 H new ATOM 0 HH TYR A 25 10.638 2.266 1.392 1.00 0.00 H new ATOM 340 N LEU A 26 5.067 0.152 -5.537 1.00 0.00 N ATOM 341 CA LEU A 26 3.838 -0.412 -6.086 1.00 0.00 C ATOM 342 C LEU A 26 4.096 -1.782 -6.704 1.00 0.00 C ATOM 343 O LEU A 26 3.471 -2.773 -6.325 1.00 0.00 O ATOM 344 CB LEU A 26 3.246 0.531 -7.135 1.00 0.00 C ATOM 345 CG LEU A 26 2.041 -0.002 -7.912 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.849 -0.187 -6.986 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.688 0.936 -9.057 1.00 0.00 C ATOM 0 H LEU A 26 5.325 1.059 -5.925 1.00 0.00 H new ATOM 0 HA LEU A 26 3.125 -0.531 -5.270 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.953 1.456 -6.639 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.029 0.786 -7.849 1.00 0.00 H new ATOM 0 HG LEU A 26 2.304 -0.973 -8.332 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.001 -0.567 -7.556 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.106 -0.898 -6.200 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.585 0.771 -6.537 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.829 0.541 -9.599 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.445 1.921 -8.659 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.538 1.019 -9.735 1.00 0.00 H new ATOM 359 N ILE A 27 5.021 -1.831 -7.656 1.00 0.00 N ATOM 360 CA ILE A 27 5.364 -3.080 -8.324 1.00 0.00 C ATOM 361 C ILE A 27 5.549 -4.210 -7.317 1.00 0.00 C ATOM 362 O ILE A 27 4.870 -5.235 -7.387 1.00 0.00 O ATOM 363 CB ILE A 27 6.650 -2.938 -9.160 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.469 -1.865 -10.236 1.00 0.00 C ATOM 365 CG2 ILE A 27 7.023 -4.271 -9.790 1.00 0.00 C ATOM 366 CD1 ILE A 27 7.770 -1.247 -10.698 1.00 0.00 C ATOM 0 H ILE A 27 5.547 -1.020 -7.982 1.00 0.00 H new ATOM 0 HA ILE A 27 4.533 -3.320 -8.988 1.00 0.00 H new ATOM 0 HB ILE A 27 7.462 -2.631 -8.501 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.960 -2.304 -11.094 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.820 -1.079 -9.849 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.934 -4.154 -10.377 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.189 -5.010 -9.006 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.214 -4.606 -10.439 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.565 -0.495 -11.460 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.271 -0.778 -9.851 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.413 -2.022 -11.116 1.00 0.00 H new ATOM 378 N ILE A 28 6.469 -4.014 -6.379 1.00 0.00 N ATOM 379 CA ILE A 28 6.741 -5.015 -5.355 1.00 0.00 C ATOM 380 C ILE A 28 5.445 -5.593 -4.794 1.00 0.00 C ATOM 381 O ILE A 28 5.430 -6.697 -4.248 1.00 0.00 O ATOM 382 CB ILE A 28 7.570 -4.427 -4.198 1.00 0.00 C ATOM 383 CG1 ILE A 28 8.904 -3.888 -4.721 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.802 -5.479 -3.124 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.607 -2.969 -3.747 1.00 0.00 C ATOM 0 H ILE A 28 7.039 -3.171 -6.307 1.00 0.00 H new ATOM 0 HA ILE A 28 7.314 -5.809 -5.834 1.00 0.00 H new ATOM 0 HB ILE A 28 7.014 -3.601 -3.755 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.559 -4.727 -4.954 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.729 -3.351 -5.653 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.389 -5.048 -2.313 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.842 -5.820 -2.735 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.341 -6.324 -3.553 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.545 -2.625 -4.183 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.970 -2.111 -3.532 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.813 -3.508 -2.822 1.00 0.00 H new ATOM 397 N HIS A 29 4.359 -4.840 -4.933 1.00 0.00 N ATOM 398 CA HIS A 29 3.057 -5.278 -4.443 1.00 0.00 C ATOM 399 C HIS A 29 2.227 -5.885 -5.570 1.00 0.00 C ATOM 400 O HIS A 29 1.699 -6.989 -5.440 1.00 0.00 O ATOM 401 CB HIS A 29 2.304 -4.105 -3.814 1.00 0.00 C ATOM 402 CG HIS A 29 0.815 -4.259 -3.855 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.128 -5.150 -3.058 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.120 -3.626 -4.602 1.00 0.00 C ATOM 405 CE1 HIS A 29 -1.165 -5.061 -3.314 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.342 -4.143 -4.247 1.00 0.00 N ATOM 0 H HIS A 29 4.355 -3.924 -5.381 1.00 0.00 H new ATOM 0 HA HIS A 29 3.221 -6.043 -3.685 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.621 -3.994 -2.777 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.581 -3.187 -4.332 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.061 -2.858 -5.339 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.944 -5.640 -2.841 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -2.241 -3.863 -4.640 1.00 0.00 H new ATOM 414 N MET A 30 2.117 -5.155 -6.676 1.00 0.00 N ATOM 415 CA MET A 30 1.352 -5.623 -7.826 1.00 0.00 C ATOM 416 C MET A 30 1.692 -7.074 -8.152 1.00 0.00 C ATOM 417 O MET A 30 0.876 -7.800 -8.719 1.00 0.00 O ATOM 418 CB MET A 30 1.627 -4.737 -9.042 1.00 0.00 C ATOM 419 CG MET A 30 1.254 -3.278 -8.828 1.00 0.00 C ATOM 420 SD MET A 30 -0.522 -3.037 -8.631 1.00 0.00 S ATOM 421 CE MET A 30 -1.092 -3.339 -10.302 1.00 0.00 C ATOM 0 H MET A 30 2.547 -4.239 -6.800 1.00 0.00 H new ATOM 0 HA MET A 30 0.293 -5.565 -7.575 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.685 -4.800 -9.295 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.072 -5.124 -9.896 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.768 -2.902 -7.944 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.605 -2.689 -9.676 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.114 -2.975 -10.409 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.445 -2.817 -11.007 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.065 -4.409 -10.508 1.00 0.00 H new ATOM 431 N ARG A 31 2.902 -7.489 -7.791 1.00 0.00 N ATOM 432 CA ARG A 31 3.350 -8.852 -8.046 1.00 0.00 C ATOM 433 C ARG A 31 2.341 -9.865 -7.511 1.00 0.00 C ATOM 434 O ARG A 31 2.110 -10.909 -8.121 1.00 0.00 O ATOM 435 CB ARG A 31 4.718 -9.091 -7.405 1.00 0.00 C ATOM 436 CG ARG A 31 4.667 -9.222 -5.892 1.00 0.00 C ATOM 437 CD ARG A 31 5.987 -9.728 -5.332 1.00 0.00 C ATOM 438 NE ARG A 31 6.300 -11.075 -5.800 1.00 0.00 N ATOM 439 CZ ARG A 31 7.172 -11.878 -5.201 1.00 0.00 C ATOM 440 NH1 ARG A 31 7.814 -11.472 -4.114 1.00 0.00 N ATOM 441 NH2 ARG A 31 7.402 -13.091 -5.688 1.00 0.00 N ATOM 0 H ARG A 31 3.590 -6.900 -7.321 1.00 0.00 H new ATOM 0 HA ARG A 31 3.434 -8.984 -9.125 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.153 -9.998 -7.825 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.382 -8.267 -7.668 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.430 -8.254 -5.450 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.866 -9.906 -5.612 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.788 -9.048 -5.622 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.944 -9.724 -4.243 1.00 0.00 H new ATOM 0 HE ARG A 31 5.822 -11.418 -6.633 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.639 -10.541 -3.736 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.483 -12.091 -3.656 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.909 -13.407 -6.523 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.072 -13.707 -5.227 1.00 0.00 H new ATOM 455 N THR A 32 1.745 -9.550 -6.366 1.00 0.00 N ATOM 456 CA THR A 32 0.763 -10.432 -5.747 1.00 0.00 C ATOM 457 C THR A 32 -0.560 -10.400 -6.504 1.00 0.00 C ATOM 458 O THR A 32 -1.338 -11.352 -6.455 1.00 0.00 O ATOM 459 CB THR A 32 0.510 -10.047 -4.277 1.00 0.00 C ATOM 460 OG1 THR A 32 0.085 -8.683 -4.194 1.00 0.00 O ATOM 461 CG2 THR A 32 1.766 -10.245 -3.442 1.00 0.00 C ATOM 0 H THR A 32 1.925 -8.690 -5.848 1.00 0.00 H new ATOM 0 HA THR A 32 1.176 -11.440 -5.785 1.00 0.00 H new ATOM 0 HB THR A 32 -0.274 -10.695 -3.884 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.855 -8.092 -4.328 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.563 -9.967 -2.408 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.069 -11.291 -3.483 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.567 -9.619 -3.836 1.00 0.00 H new ATOM 469 N HIS A 33 -0.808 -9.298 -7.206 1.00 0.00 N ATOM 470 CA HIS A 33 -2.037 -9.143 -7.975 1.00 0.00 C ATOM 471 C HIS A 33 -2.001 -10.000 -9.236 1.00 0.00 C ATOM 472 O HIS A 33 -2.943 -10.739 -9.526 1.00 0.00 O ATOM 473 CB HIS A 33 -2.248 -7.675 -8.348 1.00 0.00 C ATOM 474 CG HIS A 33 -2.931 -6.877 -7.280 1.00 0.00 C ATOM 475 ND1 HIS A 33 -3.983 -7.364 -6.533 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.705 -5.620 -6.833 1.00 0.00 C ATOM 477 CE1 HIS A 33 -4.375 -6.440 -5.675 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.615 -5.372 -5.836 1.00 0.00 N ATOM 0 H HIS A 33 -0.174 -8.500 -7.258 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.869 -9.476 -7.355 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.281 -7.222 -8.566 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.838 -7.622 -9.263 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -4.394 -8.293 -6.628 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -1.949 -4.938 -7.194 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.180 -6.541 -4.963 1.00 0.00 H new