USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 100:sc= -0.623 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= 0.392 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.703 K(o=-5.4,f=-7.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.47! K(o=-5.4!,f=-7.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 79:sc= 0.674 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -8.12! C(o=-8.9!,f=-8.1!) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -37:sc= 0.77 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.405 -6.381 0.598 1.00 0.00 N ATOM 103 CA LYS A 11 -6.051 -5.114 0.277 1.00 0.00 C ATOM 104 C LYS A 11 -6.366 -5.025 -1.213 1.00 0.00 C ATOM 105 O LYS A 11 -5.666 -5.588 -2.054 1.00 0.00 O ATOM 106 CB LYS A 11 -5.157 -3.943 0.691 1.00 0.00 C ATOM 107 CG LYS A 11 -4.772 -3.961 2.161 1.00 0.00 C ATOM 108 CD LYS A 11 -5.808 -3.251 3.017 1.00 0.00 C ATOM 109 CE LYS A 11 -5.604 -3.544 4.495 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.409 -2.842 5.041 1.00 0.00 N ATOM 0 HA LYS A 11 -6.988 -5.062 0.832 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.250 -3.958 0.086 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.672 -3.008 0.470 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.665 -4.992 2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.802 -3.482 2.290 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.748 -2.176 2.846 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.807 -3.566 2.717 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.490 -3.238 5.051 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.491 -4.618 4.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.305 -3.068 6.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.559 -3.152 4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.527 -1.815 4.926 1.00 0.00 H new ATOM 124 N PRO A 12 -7.443 -4.300 -1.548 1.00 0.00 N ATOM 125 CA PRO A 12 -7.873 -4.119 -2.938 1.00 0.00 C ATOM 126 C PRO A 12 -6.913 -3.240 -3.732 1.00 0.00 C ATOM 127 O PRO A 12 -6.723 -3.438 -4.932 1.00 0.00 O ATOM 128 CB PRO A 12 -9.236 -3.434 -2.801 1.00 0.00 C ATOM 129 CG PRO A 12 -9.180 -2.739 -1.484 1.00 0.00 C ATOM 130 CD PRO A 12 -8.324 -3.601 -0.598 1.00 0.00 C ATOM 0 HA PRO A 12 -7.908 -5.064 -3.480 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.408 -2.729 -3.614 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.049 -4.160 -2.831 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.754 -1.741 -1.587 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.178 -2.618 -1.064 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.754 -3.004 0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.925 -4.301 -0.017 1.00 0.00 H new ATOM 138 N TYR A 13 -6.310 -2.269 -3.055 1.00 0.00 N ATOM 139 CA TYR A 13 -5.370 -1.359 -3.699 1.00 0.00 C ATOM 140 C TYR A 13 -3.972 -1.509 -3.105 1.00 0.00 C ATOM 141 O TYR A 13 -3.816 -1.800 -1.919 1.00 0.00 O ATOM 142 CB TYR A 13 -5.846 0.087 -3.551 1.00 0.00 C ATOM 143 CG TYR A 13 -7.175 0.358 -4.219 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.265 0.508 -5.597 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.342 0.464 -3.472 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.477 0.756 -6.212 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.558 0.711 -4.077 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.621 0.857 -5.447 1.00 0.00 C ATOM 149 OH TYR A 13 -10.830 1.103 -6.056 1.00 0.00 O ATOM 0 H TYR A 13 -6.455 -2.092 -2.061 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.324 -1.614 -4.758 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.926 0.328 -2.491 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.094 0.753 -3.973 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.371 0.429 -6.198 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.297 0.351 -2.399 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.529 0.870 -7.285 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.455 0.789 -3.481 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.536 1.144 -5.377 1.00 0.00 H new ATOM 159 N LYS A 14 -2.958 -1.308 -3.939 1.00 0.00 N ATOM 160 CA LYS A 14 -1.572 -1.418 -3.500 1.00 0.00 C ATOM 161 C LYS A 14 -0.715 -0.320 -4.121 1.00 0.00 C ATOM 162 O LYS A 14 -1.024 0.187 -5.200 1.00 0.00 O ATOM 163 CB LYS A 14 -1.006 -2.792 -3.869 1.00 0.00 C ATOM 164 CG LYS A 14 0.285 -3.132 -3.145 1.00 0.00 C ATOM 165 CD LYS A 14 0.938 -4.375 -3.725 1.00 0.00 C ATOM 166 CE LYS A 14 1.999 -4.935 -2.789 1.00 0.00 C ATOM 167 NZ LYS A 14 2.175 -6.404 -2.966 1.00 0.00 N ATOM 0 H LYS A 14 -3.070 -1.068 -4.924 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.550 -1.302 -2.416 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.751 -3.555 -3.644 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.830 -2.826 -4.944 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.975 -2.291 -3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.079 -3.288 -2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.178 -5.134 -3.911 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.390 -4.135 -4.687 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.948 -4.431 -2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.720 -4.724 -1.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.906 -6.747 -2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.276 -6.888 -2.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.466 -6.603 -3.944 1.00 0.00 H new ATOM 181 N CYS A 15 0.363 0.042 -3.435 1.00 0.00 N ATOM 182 CA CYS A 15 1.266 1.080 -3.919 1.00 0.00 C ATOM 183 C CYS A 15 2.225 0.521 -4.966 1.00 0.00 C ATOM 184 O CYS A 15 2.720 -0.598 -4.834 1.00 0.00 O ATOM 185 CB CYS A 15 2.058 1.680 -2.756 1.00 0.00 C ATOM 186 SG CYS A 15 2.979 3.192 -3.185 1.00 0.00 S ATOM 0 H CYS A 15 0.633 -0.368 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 15 0.665 1.862 -4.382 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.371 1.905 -1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.760 0.933 -2.385 1.00 0.00 H new ATOM 0 HG CYS A 15 2.314 4.234 -2.783 1.00 0.00 H new ATOM 191 N GLU A 16 2.481 1.308 -6.006 1.00 0.00 N ATOM 192 CA GLU A 16 3.380 0.892 -7.076 1.00 0.00 C ATOM 193 C GLU A 16 4.804 1.372 -6.809 1.00 0.00 C ATOM 194 O GLU A 16 5.672 1.286 -7.677 1.00 0.00 O ATOM 195 CB GLU A 16 2.892 1.432 -8.422 1.00 0.00 C ATOM 196 CG GLU A 16 3.245 0.540 -9.600 1.00 0.00 C ATOM 197 CD GLU A 16 4.621 0.837 -10.165 1.00 0.00 C ATOM 198 OE1 GLU A 16 4.932 2.028 -10.374 1.00 0.00 O ATOM 199 OE2 GLU A 16 5.386 -0.122 -10.398 1.00 0.00 O ATOM 0 H GLU A 16 2.079 2.237 -6.130 1.00 0.00 H new ATOM 0 HA GLU A 16 3.383 -0.197 -7.109 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.810 1.557 -8.383 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.321 2.421 -8.584 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.202 -0.503 -9.287 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.499 0.668 -10.384 1.00 0.00 H new ATOM 206 N GLU A 17 5.035 1.878 -5.601 1.00 0.00 N ATOM 207 CA GLU A 17 6.352 2.373 -5.220 1.00 0.00 C ATOM 208 C GLU A 17 7.019 1.431 -4.221 1.00 0.00 C ATOM 209 O GLU A 17 8.195 1.093 -4.360 1.00 0.00 O ATOM 210 CB GLU A 17 6.240 3.775 -4.619 1.00 0.00 C ATOM 211 CG GLU A 17 5.918 4.852 -5.642 1.00 0.00 C ATOM 212 CD GLU A 17 6.459 6.212 -5.247 1.00 0.00 C ATOM 213 OE1 GLU A 17 7.605 6.274 -4.754 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.738 7.215 -5.432 1.00 0.00 O ATOM 0 H GLU A 17 4.327 1.956 -4.870 1.00 0.00 H new ATOM 0 HA GLU A 17 6.969 2.419 -6.118 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.466 3.771 -3.852 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.178 4.025 -4.124 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.334 4.566 -6.608 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.837 4.917 -5.767 1.00 0.00 H new ATOM 221 N CYS A 18 6.260 1.012 -3.214 1.00 0.00 N ATOM 222 CA CYS A 18 6.776 0.111 -2.191 1.00 0.00 C ATOM 223 C CYS A 18 5.994 -1.200 -2.176 1.00 0.00 C ATOM 224 O CYS A 18 6.571 -2.277 -2.037 1.00 0.00 O ATOM 225 CB CYS A 18 6.705 0.775 -0.814 1.00 0.00 C ATOM 226 SG CYS A 18 5.058 1.426 -0.387 1.00 0.00 S ATOM 0 H CYS A 18 5.285 1.282 -3.085 1.00 0.00 H new ATOM 0 HA CYS A 18 7.817 -0.109 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.005 0.050 -0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.427 1.591 -0.778 1.00 0.00 H new ATOM 0 HG CYS A 18 4.549 2.031 -1.419 1.00 0.00 H new ATOM 231 N GLY A 19 4.676 -1.098 -2.321 1.00 0.00 N ATOM 232 CA GLY A 19 3.837 -2.282 -2.322 1.00 0.00 C ATOM 233 C GLY A 19 3.018 -2.413 -1.053 1.00 0.00 C ATOM 234 O GLY A 19 2.966 -3.483 -0.446 1.00 0.00 O ATOM 0 H GLY A 19 4.175 -0.217 -2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.167 -2.248 -3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.463 -3.167 -2.440 1.00 0.00 H new ATOM 238 N LYS A 20 2.378 -1.321 -0.649 1.00 0.00 N ATOM 239 CA LYS A 20 1.558 -1.317 0.557 1.00 0.00 C ATOM 240 C LYS A 20 0.075 -1.384 0.206 1.00 0.00 C ATOM 241 O LYS A 20 -0.413 -0.616 -0.622 1.00 0.00 O ATOM 242 CB LYS A 20 1.840 -0.062 1.386 1.00 0.00 C ATOM 243 CG LYS A 20 1.606 -0.252 2.875 1.00 0.00 C ATOM 244 CD LYS A 20 2.821 -0.858 3.557 1.00 0.00 C ATOM 245 CE LYS A 20 2.486 -1.354 4.956 1.00 0.00 C ATOM 246 NZ LYS A 20 3.709 -1.707 5.727 1.00 0.00 N ATOM 0 H LYS A 20 2.411 -0.427 -1.139 1.00 0.00 H new ATOM 0 HA LYS A 20 1.815 -2.198 1.144 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.873 0.245 1.225 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.207 0.750 1.028 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.372 0.709 3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.741 -0.898 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.201 -1.685 2.958 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.616 -0.115 3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.929 -0.584 5.491 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.836 -2.226 4.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.438 -2.040 6.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.227 -2.459 5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.317 -0.868 5.816 1.00 0.00 H new ATOM 260 N GLY A 21 -0.638 -2.308 0.844 1.00 0.00 N ATOM 261 CA GLY A 21 -2.059 -2.457 0.586 1.00 0.00 C ATOM 262 C GLY A 21 -2.894 -1.436 1.333 1.00 0.00 C ATOM 263 O GLY A 21 -2.539 -1.021 2.436 1.00 0.00 O ATOM 0 H GLY A 21 -0.257 -2.955 1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.243 -2.360 -0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.374 -3.460 0.874 1.00 0.00 H new ATOM 267 N PHE A 22 -4.006 -1.029 0.730 1.00 0.00 N ATOM 268 CA PHE A 22 -4.892 -0.047 1.344 1.00 0.00 C ATOM 269 C PHE A 22 -6.355 -0.410 1.104 1.00 0.00 C ATOM 270 O PHE A 22 -6.706 -0.954 0.056 1.00 0.00 O ATOM 271 CB PHE A 22 -4.604 1.349 0.789 1.00 0.00 C ATOM 272 CG PHE A 22 -3.166 1.762 0.922 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.712 2.376 2.079 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.269 1.536 -0.108 1.00 0.00 C ATOM 275 CE1 PHE A 22 -1.390 2.758 2.203 1.00 0.00 C ATOM 276 CE2 PHE A 22 -0.945 1.914 0.011 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.504 2.525 1.168 1.00 0.00 C ATOM 0 H PHE A 22 -4.315 -1.364 -0.183 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.706 -0.049 2.418 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.886 1.378 -0.263 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.231 2.074 1.308 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.399 2.558 2.892 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.608 1.059 -1.015 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.049 3.238 3.108 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.256 1.732 -0.800 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.530 2.820 1.264 1.00 0.00 H new ATOM 287 N ILE A 23 -7.202 -0.106 2.081 1.00 0.00 N ATOM 288 CA ILE A 23 -8.626 -0.400 1.976 1.00 0.00 C ATOM 289 C ILE A 23 -9.360 0.703 1.222 1.00 0.00 C ATOM 290 O ILE A 23 -10.456 0.490 0.702 1.00 0.00 O ATOM 291 CB ILE A 23 -9.269 -0.572 3.365 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.962 0.640 4.247 1.00 0.00 C ATOM 293 CG2 ILE A 23 -8.774 -1.852 4.022 1.00 0.00 C ATOM 294 CD1 ILE A 23 -9.877 0.761 5.446 1.00 0.00 C ATOM 0 H ILE A 23 -6.927 0.344 2.954 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.716 -1.336 1.425 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.350 -0.644 3.243 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.930 0.576 4.592 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.042 1.546 3.646 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.237 -1.960 5.003 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.039 -2.707 3.399 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.691 -1.808 4.135 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.602 1.642 6.026 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.909 0.857 5.108 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.780 -0.128 6.069 1.00 0.00 H new ATOM 306 N CYS A 24 -8.749 1.881 1.165 1.00 0.00 N ATOM 307 CA CYS A 24 -9.345 3.019 0.473 1.00 0.00 C ATOM 308 C CYS A 24 -8.331 3.683 -0.453 1.00 0.00 C ATOM 309 O CYS A 24 -7.128 3.448 -0.344 1.00 0.00 O ATOM 310 CB CYS A 24 -9.874 4.037 1.483 1.00 0.00 C ATOM 311 SG CYS A 24 -11.591 3.760 1.980 1.00 0.00 S ATOM 0 H CYS A 24 -7.842 2.073 1.589 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.176 2.652 -0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.242 4.014 2.371 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.787 5.036 1.055 1.00 0.00 H new ATOM 0 HG CYS A 24 -11.947 4.670 2.837 1.00 0.00 H new ATOM 317 N ARG A 25 -8.826 4.513 -1.366 1.00 0.00 N ATOM 318 CA ARG A 25 -7.963 5.209 -2.313 1.00 0.00 C ATOM 319 C ARG A 25 -7.232 6.364 -1.636 1.00 0.00 C ATOM 320 O ARG A 25 -6.008 6.469 -1.715 1.00 0.00 O ATOM 321 CB ARG A 25 -8.784 5.733 -3.493 1.00 0.00 C ATOM 322 CG ARG A 25 -9.355 4.634 -4.374 1.00 0.00 C ATOM 323 CD ARG A 25 -10.734 4.201 -3.901 1.00 0.00 C ATOM 324 NE ARG A 25 -10.664 3.107 -2.936 1.00 0.00 N ATOM 325 CZ ARG A 25 -11.733 2.519 -2.411 1.00 0.00 C ATOM 326 NH1 ARG A 25 -12.949 2.918 -2.757 1.00 0.00 N ATOM 327 NH2 ARG A 25 -11.587 1.530 -1.539 1.00 0.00 N ATOM 0 H ARG A 25 -9.819 4.720 -1.470 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.222 4.499 -2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.603 6.344 -3.112 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.156 6.385 -4.101 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.416 4.987 -5.404 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.682 3.777 -4.370 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.245 5.051 -3.449 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.330 3.890 -4.759 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.743 2.776 -2.649 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.065 3.678 -3.428 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.769 2.465 -2.353 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.653 1.220 -1.271 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.409 1.079 -1.137 1.00 0.00 H new ATOM 341 N ARG A 26 -7.991 7.229 -0.970 1.00 0.00 N ATOM 342 CA ARG A 26 -7.416 8.377 -0.280 1.00 0.00 C ATOM 343 C ARG A 26 -6.114 7.996 0.418 1.00 0.00 C ATOM 344 O ARG A 26 -5.088 8.654 0.244 1.00 0.00 O ATOM 345 CB ARG A 26 -8.409 8.936 0.740 1.00 0.00 C ATOM 346 CG ARG A 26 -8.832 7.927 1.795 1.00 0.00 C ATOM 347 CD ARG A 26 -10.194 8.268 2.379 1.00 0.00 C ATOM 348 NE ARG A 26 -10.121 9.378 3.326 1.00 0.00 N ATOM 349 CZ ARG A 26 -11.094 9.682 4.178 1.00 0.00 C ATOM 350 NH1 ARG A 26 -12.208 8.963 4.201 1.00 0.00 N ATOM 351 NH2 ARG A 26 -10.954 10.707 5.009 1.00 0.00 N ATOM 0 H ARG A 26 -9.006 7.156 -0.894 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.199 9.144 -1.023 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.963 9.799 1.234 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.295 9.292 0.214 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.863 6.930 1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.089 7.900 2.593 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.881 8.524 1.572 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.604 7.391 2.880 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.277 9.951 3.333 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.319 8.174 3.564 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.954 9.198 4.856 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.099 11.262 4.994 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.702 10.939 5.663 1.00 0.00 H new ATOM 365 N ASP A 27 -6.163 6.929 1.208 1.00 0.00 N ATOM 366 CA ASP A 27 -4.987 6.459 1.932 1.00 0.00 C ATOM 367 C ASP A 27 -3.848 6.140 0.970 1.00 0.00 C ATOM 368 O ASP A 27 -2.695 6.500 1.214 1.00 0.00 O ATOM 369 CB ASP A 27 -5.334 5.221 2.761 1.00 0.00 C ATOM 370 CG ASP A 27 -6.606 5.400 3.566 1.00 0.00 C ATOM 371 OD1 ASP A 27 -7.638 5.773 2.969 1.00 0.00 O ATOM 372 OD2 ASP A 27 -6.570 5.167 4.792 1.00 0.00 O ATOM 0 H ASP A 27 -7.004 6.373 1.363 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.660 7.255 2.601 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.445 4.363 2.098 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.509 4.997 3.437 1.00 0.00 H new ATOM 377 N LEU A 28 -4.177 5.461 -0.124 1.00 0.00 N ATOM 378 CA LEU A 28 -3.180 5.092 -1.124 1.00 0.00 C ATOM 379 C LEU A 28 -2.493 6.330 -1.691 1.00 0.00 C ATOM 380 O LEU A 28 -1.266 6.418 -1.708 1.00 0.00 O ATOM 381 CB LEU A 28 -3.834 4.294 -2.253 1.00 0.00 C ATOM 382 CG LEU A 28 -3.034 4.190 -3.552 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.721 3.461 -3.313 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.849 3.485 -4.626 1.00 0.00 C ATOM 0 H LEU A 28 -5.125 5.155 -0.341 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.426 4.472 -0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.033 3.285 -1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.799 4.747 -2.479 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.809 5.199 -3.899 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.165 3.396 -4.248 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.131 4.007 -2.577 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.925 2.457 -2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.264 3.420 -5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.106 2.481 -4.288 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.763 4.048 -4.818 1.00 0.00 H new ATOM 396 N TYR A 29 -3.294 7.284 -2.152 1.00 0.00 N ATOM 397 CA TYR A 29 -2.763 8.518 -2.720 1.00 0.00 C ATOM 398 C TYR A 29 -1.979 9.306 -1.676 1.00 0.00 C ATOM 399 O TYR A 29 -0.806 9.627 -1.873 1.00 0.00 O ATOM 400 CB TYR A 29 -3.899 9.378 -3.277 1.00 0.00 C ATOM 401 CG TYR A 29 -4.232 9.079 -4.722 1.00 0.00 C ATOM 402 CD1 TYR A 29 -5.081 8.032 -5.057 1.00 0.00 C ATOM 403 CD2 TYR A 29 -3.697 9.844 -5.751 1.00 0.00 C ATOM 404 CE1 TYR A 29 -5.388 7.755 -6.375 1.00 0.00 C ATOM 405 CE2 TYR A 29 -4.000 9.575 -7.072 1.00 0.00 C ATOM 406 CZ TYR A 29 -4.845 8.530 -7.379 1.00 0.00 C ATOM 407 OH TYR A 29 -5.148 8.258 -8.693 1.00 0.00 O ATOM 0 H TYR A 29 -4.312 7.227 -2.144 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.086 8.252 -3.532 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.790 9.226 -2.668 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.626 10.429 -3.186 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.509 7.424 -4.273 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.033 10.662 -5.514 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.049 6.936 -6.618 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.577 10.180 -7.860 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.685 8.897 -9.274 1.00 0.00 H new ATOM 417 N THR A 30 -2.635 9.615 -0.562 1.00 0.00 N ATOM 418 CA THR A 30 -2.002 10.365 0.515 1.00 0.00 C ATOM 419 C THR A 30 -0.711 9.693 0.969 1.00 0.00 C ATOM 420 O THR A 30 0.237 10.361 1.383 1.00 0.00 O ATOM 421 CB THR A 30 -2.943 10.514 1.726 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.170 11.130 1.319 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.291 11.346 2.820 1.00 0.00 C ATOM 0 H THR A 30 -3.605 9.357 -0.382 1.00 0.00 H new ATOM 0 HA THR A 30 -1.774 11.354 0.118 1.00 0.00 H new ATOM 0 HB THR A 30 -3.149 9.520 2.122 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.740 10.465 0.879 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.975 11.437 3.664 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.372 10.860 3.148 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.058 12.338 2.433 1.00 0.00 H new ATOM 431 N HIS A 31 -0.681 8.366 0.889 1.00 0.00 N ATOM 432 CA HIS A 31 0.495 7.603 1.291 1.00 0.00 C ATOM 433 C HIS A 31 1.688 7.933 0.398 1.00 0.00 C ATOM 434 O HIS A 31 2.810 8.094 0.879 1.00 0.00 O ATOM 435 CB HIS A 31 0.200 6.104 1.235 1.00 0.00 C ATOM 436 CG HIS A 31 1.414 5.264 0.983 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.378 5.027 1.940 1.00 0.00 N ATOM 438 CD2 HIS A 31 1.817 4.601 -0.127 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.322 4.256 1.430 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.005 3.983 0.177 1.00 0.00 N ATOM 0 H HIS A 31 -1.457 7.798 0.550 1.00 0.00 H new ATOM 0 HA HIS A 31 0.744 7.878 2.316 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.256 5.796 2.176 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.532 5.915 0.450 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.300 4.565 -1.075 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.203 3.908 1.949 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.554 3.407 -0.461 1.00 0.00 H new ATOM 448 N HIS A 32 1.437 8.031 -0.904 1.00 0.00 N ATOM 449 CA HIS A 32 2.491 8.341 -1.864 1.00 0.00 C ATOM 450 C HIS A 32 3.378 9.471 -1.350 1.00 0.00 C ATOM 451 O HIS A 32 4.527 9.610 -1.770 1.00 0.00 O ATOM 452 CB HIS A 32 1.883 8.726 -3.213 1.00 0.00 C ATOM 453 CG HIS A 32 2.841 9.434 -4.121 1.00 0.00 C ATOM 454 ND1 HIS A 32 3.501 10.606 -3.971 1.00 0.00 N flip ATOM 455 CD2 HIS A 32 3.215 8.940 -5.352 1.00 0.00 C flip ATOM 456 CE1 HIS A 32 4.255 10.797 -5.103 1.00 0.00 C flip ATOM 457 NE2 HIS A 32 4.065 9.777 -5.921 1.00 0.00 N flip ATOM 0 H HIS A 32 0.514 7.900 -1.318 1.00 0.00 H new ATOM 0 HA HIS A 32 3.106 7.450 -1.993 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.522 7.826 -3.710 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.017 9.365 -3.043 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.868 8.013 -5.784 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.898 11.643 -5.293 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.500 9.656 -6.836 1.00 0.00 H new ATOM 465 N MET A 33 2.837 10.275 -0.441 1.00 0.00 N ATOM 466 CA MET A 33 3.581 11.392 0.129 1.00 0.00 C ATOM 467 C MET A 33 4.894 10.916 0.742 1.00 0.00 C ATOM 468 O MET A 33 5.940 11.535 0.551 1.00 0.00 O ATOM 469 CB MET A 33 2.739 12.105 1.189 1.00 0.00 C ATOM 470 CG MET A 33 1.542 12.846 0.617 1.00 0.00 C ATOM 471 SD MET A 33 2.011 14.344 -0.270 1.00 0.00 S ATOM 472 CE MET A 33 0.421 14.877 -0.900 1.00 0.00 C ATOM 0 H MET A 33 1.887 10.174 -0.084 1.00 0.00 H new ATOM 0 HA MET A 33 3.809 12.091 -0.675 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.389 11.372 1.916 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.370 12.812 1.727 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.998 12.184 -0.057 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.860 13.106 1.427 1.00 0.00 H new ATOM 0 HE1 MET A 33 0.546 15.796 -1.473 1.00 0.00 H new ATOM 0 HE2 MET A 33 0.006 14.101 -1.544 1.00 0.00 H new ATOM 0 HE3 MET A 33 -0.258 15.059 -0.067 1.00 0.00 H new ATOM 482 N VAL A 34 4.831 9.811 1.479 1.00 0.00 N ATOM 483 CA VAL A 34 6.015 9.251 2.119 1.00 0.00 C ATOM 484 C VAL A 34 7.140 9.044 1.110 1.00 0.00 C ATOM 485 O VAL A 34 8.313 8.977 1.477 1.00 0.00 O ATOM 486 CB VAL A 34 5.701 7.907 2.803 1.00 0.00 C ATOM 487 CG1 VAL A 34 4.560 8.068 3.796 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.370 6.846 1.765 1.00 0.00 C ATOM 0 H VAL A 34 3.973 9.286 1.647 1.00 0.00 H new ATOM 0 HA VAL A 34 6.335 9.969 2.874 1.00 0.00 H new ATOM 0 HB VAL A 34 6.585 7.582 3.351 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.352 7.109 4.270 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.840 8.795 4.558 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.669 8.415 3.273 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.151 5.903 2.266 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.501 7.161 1.187 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.221 6.713 1.097 1.00 0.00 H new ATOM 498 N HIS A 35 6.773 8.945 -0.164 1.00 0.00 N ATOM 499 CA HIS A 35 7.752 8.747 -1.228 1.00 0.00 C ATOM 500 C HIS A 35 8.288 10.085 -1.728 1.00 0.00 C ATOM 501 O HIS A 35 9.420 10.173 -2.205 1.00 0.00 O ATOM 502 CB HIS A 35 7.126 7.969 -2.386 1.00 0.00 C ATOM 503 CG HIS A 35 6.850 6.533 -2.063 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.820 5.554 -2.093 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.703 5.912 -1.701 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.282 4.394 -1.765 1.00 0.00 C ATOM 507 NE2 HIS A 35 5.998 4.583 -1.521 1.00 0.00 N ATOM 0 H HIS A 35 5.806 8.999 -0.485 1.00 0.00 H new ATOM 0 HA HIS A 35 8.584 8.172 -0.822 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.194 8.453 -2.676 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.792 8.018 -3.248 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.736 6.376 -1.577 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.804 3.450 -1.706 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.334 3.860 -1.244 1.00 0.00 H new ATOM 515 N THR A 36 7.467 11.125 -1.617 1.00 0.00 N ATOM 516 CA THR A 36 7.858 12.457 -2.060 1.00 0.00 C ATOM 517 C THR A 36 8.590 13.211 -0.956 1.00 0.00 C ATOM 518 O THR A 36 9.213 14.243 -1.202 1.00 0.00 O ATOM 519 CB THR A 36 6.636 13.282 -2.506 1.00 0.00 C ATOM 520 OG1 THR A 36 5.885 13.702 -1.362 1.00 0.00 O ATOM 521 CG2 THR A 36 5.745 12.470 -3.434 1.00 0.00 C ATOM 0 H THR A 36 6.527 11.070 -1.224 1.00 0.00 H new ATOM 0 HA THR A 36 8.527 12.323 -2.910 1.00 0.00 H new ATOM 0 HB THR A 36 6.994 14.158 -3.047 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.896 12.993 -0.685 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.889 13.073 -3.736 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.312 12.176 -4.318 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.395 11.578 -2.914 1.00 0.00 H new