USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 182 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 0:sc= -2.38 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= -0.22 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.77 K(o=-13,f=-16!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -8.36! C(o=-13!,f=-12!) USER MOD Single : A 16 THR OG1 : rot -37:sc= 0.514 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -45:sc= 1.04 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0527 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0367 X(o=-0.037,f=-0.18) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.480 -5.173 -4.087 1.00 0.00 N ATOM 134 CA PHE A 13 -5.845 -4.400 -5.148 1.00 0.00 C ATOM 135 C PHE A 13 -4.369 -4.164 -4.840 1.00 0.00 C ATOM 136 O PHE A 13 -4.027 -3.530 -3.842 1.00 0.00 O ATOM 137 CB PHE A 13 -6.560 -3.060 -5.331 1.00 0.00 C ATOM 138 CG PHE A 13 -8.053 -3.188 -5.443 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.842 -3.271 -4.307 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.667 -3.225 -6.684 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.215 -3.390 -4.408 1.00 0.00 C ATOM 142 CE2 PHE A 13 -10.040 -3.343 -6.791 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.815 -3.424 -5.651 1.00 0.00 C ATOM 0 HA PHE A 13 -5.918 -4.972 -6.073 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.321 -2.412 -4.488 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.177 -2.572 -6.227 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.379 -3.242 -3.332 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.066 -3.161 -7.579 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.819 -3.456 -3.515 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.506 -3.372 -7.765 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.888 -3.514 -5.732 1.00 0.00 H new ATOM 153 N GLU A 14 -3.500 -4.678 -5.705 1.00 0.00 N ATOM 154 CA GLU A 14 -2.062 -4.524 -5.524 1.00 0.00 C ATOM 155 C GLU A 14 -1.525 -3.381 -6.381 1.00 0.00 C ATOM 156 O GLU A 14 -2.086 -3.058 -7.429 1.00 0.00 O ATOM 157 CB GLU A 14 -1.338 -5.825 -5.879 1.00 0.00 C ATOM 158 CG GLU A 14 0.174 -5.730 -5.768 1.00 0.00 C ATOM 159 CD GLU A 14 0.870 -7.020 -6.159 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.477 -8.087 -5.643 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.807 -6.961 -6.982 1.00 0.00 O ATOM 0 H GLU A 14 -3.767 -5.204 -6.537 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.877 -4.288 -4.476 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.693 -6.619 -5.222 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.602 -6.112 -6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.531 -4.921 -6.405 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.444 -5.472 -4.744 1.00 0.00 H new ATOM 168 N CYS A 15 -0.435 -2.771 -5.928 1.00 0.00 N ATOM 169 CA CYS A 15 0.178 -1.663 -6.650 1.00 0.00 C ATOM 170 C CYS A 15 1.102 -2.176 -7.751 1.00 0.00 C ATOM 171 O CYS A 15 1.937 -3.052 -7.519 1.00 0.00 O ATOM 172 CB CYS A 15 0.962 -0.770 -5.686 1.00 0.00 C ATOM 173 SG CYS A 15 1.477 0.824 -6.402 1.00 0.00 S ATOM 0 H CYS A 15 0.042 -3.026 -5.063 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.618 -1.078 -7.111 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.350 -0.579 -4.805 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.848 -1.308 -5.348 1.00 0.00 H new ATOM 0 HG CYS A 15 1.068 0.899 -7.634 1.00 0.00 H new ATOM 178 N THR A 16 0.947 -1.625 -8.951 1.00 0.00 N ATOM 179 CA THR A 16 1.766 -2.027 -10.088 1.00 0.00 C ATOM 180 C THR A 16 3.125 -1.338 -10.057 1.00 0.00 C ATOM 181 O THR A 16 3.985 -1.605 -10.896 1.00 0.00 O ATOM 182 CB THR A 16 1.069 -1.704 -11.423 1.00 0.00 C ATOM 183 OG1 THR A 16 1.801 -2.282 -12.510 1.00 0.00 O ATOM 184 CG2 THR A 16 0.955 -0.201 -11.625 1.00 0.00 C ATOM 0 H THR A 16 0.262 -0.899 -9.161 1.00 0.00 H new ATOM 0 HA THR A 16 1.907 -3.105 -10.012 1.00 0.00 H new ATOM 0 HB THR A 16 0.065 -2.128 -11.395 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.762 -2.224 -12.325 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.460 0.002 -12.574 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.373 0.232 -10.812 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.951 0.242 -11.634 1.00 0.00 H new ATOM 192 N GLU A 17 3.312 -0.450 -9.085 1.00 0.00 N ATOM 193 CA GLU A 17 4.569 0.277 -8.947 1.00 0.00 C ATOM 194 C GLU A 17 5.529 -0.467 -8.024 1.00 0.00 C ATOM 195 O GLU A 17 6.641 -0.819 -8.419 1.00 0.00 O ATOM 196 CB GLU A 17 4.312 1.685 -8.406 1.00 0.00 C ATOM 197 CG GLU A 17 3.654 2.613 -9.413 1.00 0.00 C ATOM 198 CD GLU A 17 4.461 2.757 -10.689 1.00 0.00 C ATOM 199 OE1 GLU A 17 5.707 2.757 -10.604 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.847 2.869 -11.770 1.00 0.00 O ATOM 0 H GLU A 17 2.610 -0.217 -8.383 1.00 0.00 H new ATOM 0 HA GLU A 17 5.026 0.352 -9.934 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.679 1.615 -7.521 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.259 2.121 -8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.661 2.234 -9.656 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.518 3.595 -8.961 1.00 0.00 H new ATOM 207 N CYS A 18 5.093 -0.703 -6.791 1.00 0.00 N ATOM 208 CA CYS A 18 5.912 -1.404 -5.810 1.00 0.00 C ATOM 209 C CYS A 18 5.408 -2.828 -5.599 1.00 0.00 C ATOM 210 O CYS A 18 6.195 -3.771 -5.522 1.00 0.00 O ATOM 211 CB CYS A 18 5.910 -0.648 -4.480 1.00 0.00 C ATOM 212 SG CYS A 18 4.247 -0.321 -3.813 1.00 0.00 S ATOM 0 H CYS A 18 4.176 -0.418 -6.447 1.00 0.00 H new ATOM 0 HA CYS A 18 6.932 -1.451 -6.192 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.477 -1.222 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.429 0.301 -4.613 1.00 0.00 H new ATOM 0 HG CYS A 18 3.467 0.084 -4.771 1.00 0.00 H new ATOM 217 N GLY A 19 4.090 -2.977 -5.505 1.00 0.00 N ATOM 218 CA GLY A 19 3.504 -4.289 -5.304 1.00 0.00 C ATOM 219 C GLY A 19 2.769 -4.398 -3.983 1.00 0.00 C ATOM 220 O GLY A 19 2.547 -5.499 -3.476 1.00 0.00 O ATOM 0 H GLY A 19 3.418 -2.212 -5.565 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.814 -4.504 -6.120 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.289 -5.044 -5.343 1.00 0.00 H new ATOM 224 N LYS A 20 2.390 -3.255 -3.421 1.00 0.00 N ATOM 225 CA LYS A 20 1.676 -3.226 -2.150 1.00 0.00 C ATOM 226 C LYS A 20 0.221 -3.646 -2.334 1.00 0.00 C ATOM 227 O LYS A 20 -0.464 -3.165 -3.236 1.00 0.00 O ATOM 228 CB LYS A 20 1.741 -1.825 -1.538 1.00 0.00 C ATOM 229 CG LYS A 20 1.652 -1.820 -0.021 1.00 0.00 C ATOM 230 CD LYS A 20 1.975 -0.450 0.551 1.00 0.00 C ATOM 231 CE LYS A 20 2.148 -0.503 2.061 1.00 0.00 C ATOM 232 NZ LYS A 20 0.839 -0.586 2.767 1.00 0.00 N ATOM 0 H LYS A 20 2.566 -2.336 -3.826 1.00 0.00 H new ATOM 0 HA LYS A 20 2.157 -3.933 -1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.673 -1.348 -1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.928 -1.222 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.649 -2.117 0.287 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.342 -2.558 0.387 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.887 -0.069 0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.176 0.248 0.300 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.759 -1.366 2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.686 0.384 2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.000 -0.620 3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.265 0.250 2.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.336 -1.446 2.467 1.00 0.00 H new ATOM 246 N ALA A 21 -0.244 -4.544 -1.472 1.00 0.00 N ATOM 247 CA ALA A 21 -1.618 -5.025 -1.537 1.00 0.00 C ATOM 248 C ALA A 21 -2.520 -4.243 -0.587 1.00 0.00 C ATOM 249 O ALA A 21 -2.244 -4.150 0.609 1.00 0.00 O ATOM 250 CB ALA A 21 -1.673 -6.511 -1.217 1.00 0.00 C ATOM 0 H ALA A 21 0.311 -4.953 -0.720 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.983 -4.870 -2.552 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.705 -6.856 -1.269 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.069 -7.061 -1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.284 -6.682 -0.213 1.00 0.00 H new ATOM 256 N PHE A 22 -3.597 -3.683 -1.128 1.00 0.00 N ATOM 257 CA PHE A 22 -4.538 -2.907 -0.328 1.00 0.00 C ATOM 258 C PHE A 22 -5.910 -3.574 -0.305 1.00 0.00 C ATOM 259 O PHE A 22 -6.274 -4.306 -1.226 1.00 0.00 O ATOM 260 CB PHE A 22 -4.657 -1.485 -0.879 1.00 0.00 C ATOM 261 CG PHE A 22 -3.350 -0.747 -0.923 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.520 -0.847 -2.028 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.952 0.047 0.140 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.316 -0.170 -2.071 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.749 0.727 0.102 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.931 0.620 -1.005 1.00 0.00 C ATOM 0 H PHE A 22 -3.840 -3.752 -2.116 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.159 -2.862 0.693 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.075 -1.528 -1.885 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.361 -0.924 -0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.817 -1.461 -2.865 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.589 0.136 1.008 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.677 -0.258 -2.937 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.449 1.342 0.938 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.008 1.153 -1.038 1.00 0.00 H new ATOM 276 N THR A 23 -6.669 -3.315 0.755 1.00 0.00 N ATOM 277 CA THR A 23 -8.001 -3.890 0.900 1.00 0.00 C ATOM 278 C THR A 23 -9.070 -2.942 0.369 1.00 0.00 C ATOM 279 O THR A 23 -10.260 -3.129 0.623 1.00 0.00 O ATOM 280 CB THR A 23 -8.312 -4.223 2.372 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.575 -4.891 2.467 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.334 -2.960 3.219 1.00 0.00 C ATOM 0 H THR A 23 -6.384 -2.711 1.526 1.00 0.00 H new ATOM 0 HA THR A 23 -8.013 -4.810 0.316 1.00 0.00 H new ATOM 0 HB THR A 23 -7.527 -4.879 2.747 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.233 -4.428 1.907 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.556 -3.220 4.254 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.361 -2.471 3.168 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.101 -2.283 2.843 1.00 0.00 H new ATOM 290 N ARG A 24 -8.638 -1.926 -0.370 1.00 0.00 N ATOM 291 CA ARG A 24 -9.559 -0.948 -0.937 1.00 0.00 C ATOM 292 C ARG A 24 -8.959 -0.290 -2.176 1.00 0.00 C ATOM 293 O ARG A 24 -7.932 0.384 -2.099 1.00 0.00 O ATOM 294 CB ARG A 24 -9.907 0.119 0.102 1.00 0.00 C ATOM 295 CG ARG A 24 -10.967 -0.323 1.098 1.00 0.00 C ATOM 296 CD ARG A 24 -11.328 0.797 2.061 1.00 0.00 C ATOM 297 NE ARG A 24 -12.314 1.712 1.492 1.00 0.00 N ATOM 298 CZ ARG A 24 -12.727 2.818 2.100 1.00 0.00 C ATOM 299 NH1 ARG A 24 -12.241 3.146 3.290 1.00 0.00 N ATOM 300 NH2 ARG A 24 -13.627 3.600 1.518 1.00 0.00 N ATOM 0 H ARG A 24 -7.656 -1.758 -0.590 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.469 -1.471 -1.229 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.003 0.394 0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.255 1.015 -0.412 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.860 -0.645 0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.604 -1.184 1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.720 0.369 2.984 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.428 1.352 2.325 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.707 1.489 0.577 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.548 2.548 3.740 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.560 3.996 3.755 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.002 3.352 0.603 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.944 4.449 1.986 1.00 0.00 H new ATOM 314 N LYS A 25 -9.607 -0.491 -3.319 1.00 0.00 N ATOM 315 CA LYS A 25 -9.139 0.083 -4.575 1.00 0.00 C ATOM 316 C LYS A 25 -8.829 1.568 -4.413 1.00 0.00 C ATOM 317 O LYS A 25 -7.860 2.074 -4.978 1.00 0.00 O ATOM 318 CB LYS A 25 -10.188 -0.114 -5.671 1.00 0.00 C ATOM 319 CG LYS A 25 -9.893 0.663 -6.942 1.00 0.00 C ATOM 320 CD LYS A 25 -8.834 -0.028 -7.785 1.00 0.00 C ATOM 321 CE LYS A 25 -9.459 -0.983 -8.791 1.00 0.00 C ATOM 322 NZ LYS A 25 -9.909 -0.276 -10.022 1.00 0.00 N ATOM 0 H LYS A 25 -10.458 -1.047 -3.401 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.222 -0.432 -4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.255 -1.175 -5.911 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.163 0.189 -5.288 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.808 0.772 -7.524 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.557 1.668 -6.686 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.241 0.720 -8.311 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.152 -0.577 -7.136 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.735 -1.753 -9.059 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.308 -1.489 -8.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.329 -0.961 -10.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.618 0.442 -9.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.094 0.186 -10.474 1.00 0.00 H new ATOM 336 N SER A 26 -9.658 2.259 -3.638 1.00 0.00 N ATOM 337 CA SER A 26 -9.474 3.687 -3.404 1.00 0.00 C ATOM 338 C SER A 26 -8.178 3.950 -2.642 1.00 0.00 C ATOM 339 O SER A 26 -7.337 4.737 -3.076 1.00 0.00 O ATOM 340 CB SER A 26 -10.661 4.255 -2.624 1.00 0.00 C ATOM 341 OG SER A 26 -11.877 4.039 -3.319 1.00 0.00 O ATOM 0 H SER A 26 -10.464 1.854 -3.161 1.00 0.00 H new ATOM 0 HA SER A 26 -9.414 4.184 -4.372 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.712 3.787 -1.641 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.516 5.323 -2.461 1.00 0.00 H new ATOM 0 HG SER A 26 -12.621 4.409 -2.800 1.00 0.00 H new ATOM 347 N THR A 27 -8.024 3.284 -1.501 1.00 0.00 N ATOM 348 CA THR A 27 -6.833 3.445 -0.677 1.00 0.00 C ATOM 349 C THR A 27 -5.565 3.335 -1.516 1.00 0.00 C ATOM 350 O THR A 27 -4.626 4.114 -1.346 1.00 0.00 O ATOM 351 CB THR A 27 -6.783 2.396 0.449 1.00 0.00 C ATOM 352 OG1 THR A 27 -7.923 2.540 1.304 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.509 2.540 1.267 1.00 0.00 C ATOM 0 H THR A 27 -8.710 2.628 -1.127 1.00 0.00 H new ATOM 0 HA THR A 27 -6.887 4.440 -0.234 1.00 0.00 H new ATOM 0 HB THR A 27 -6.793 1.406 -0.007 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.885 1.868 2.016 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.496 1.788 2.056 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.643 2.401 0.620 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.473 3.534 1.712 1.00 0.00 H new ATOM 361 N LEU A 28 -5.544 2.364 -2.422 1.00 0.00 N ATOM 362 CA LEU A 28 -4.390 2.151 -3.289 1.00 0.00 C ATOM 363 C LEU A 28 -4.209 3.321 -4.251 1.00 0.00 C ATOM 364 O LEU A 28 -3.132 3.911 -4.331 1.00 0.00 O ATOM 365 CB LEU A 28 -4.551 0.850 -4.076 1.00 0.00 C ATOM 366 CG LEU A 28 -3.771 0.758 -5.388 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.274 0.771 -5.122 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.167 -0.494 -6.157 1.00 0.00 C ATOM 0 H LEU A 28 -6.313 1.712 -2.576 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.503 2.080 -2.660 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.246 0.022 -3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.610 0.710 -4.295 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.018 1.628 -5.997 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.736 0.705 -6.068 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.003 1.697 -4.614 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.009 -0.079 -4.493 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.602 -0.543 -7.088 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.950 -1.375 -5.554 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.233 -0.461 -6.381 1.00 0.00 H new ATOM 380 N SER A 29 -5.271 3.653 -4.978 1.00 0.00 N ATOM 381 CA SER A 29 -5.230 4.752 -5.935 1.00 0.00 C ATOM 382 C SER A 29 -4.539 5.972 -5.333 1.00 0.00 C ATOM 383 O SER A 29 -3.820 6.695 -6.022 1.00 0.00 O ATOM 384 CB SER A 29 -6.645 5.122 -6.381 1.00 0.00 C ATOM 385 OG SER A 29 -6.618 6.094 -7.412 1.00 0.00 O ATOM 0 H SER A 29 -6.171 3.176 -4.922 1.00 0.00 H new ATOM 0 HA SER A 29 -4.658 4.423 -6.803 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.164 4.230 -6.732 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.209 5.505 -5.531 1.00 0.00 H new ATOM 0 HG SER A 29 -7.535 6.312 -7.680 1.00 0.00 H new ATOM 391 N MET A 30 -4.762 6.193 -4.042 1.00 0.00 N ATOM 392 CA MET A 30 -4.161 7.324 -3.345 1.00 0.00 C ATOM 393 C MET A 30 -2.688 7.058 -3.047 1.00 0.00 C ATOM 394 O MET A 30 -1.882 7.986 -2.975 1.00 0.00 O ATOM 395 CB MET A 30 -4.913 7.608 -2.044 1.00 0.00 C ATOM 396 CG MET A 30 -6.401 7.850 -2.242 1.00 0.00 C ATOM 397 SD MET A 30 -7.110 8.902 -0.961 1.00 0.00 S ATOM 398 CE MET A 30 -7.492 7.688 0.300 1.00 0.00 C ATOM 0 H MET A 30 -5.355 5.604 -3.457 1.00 0.00 H new ATOM 0 HA MET A 30 -4.231 8.197 -3.994 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.777 6.767 -1.365 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.472 8.481 -1.562 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.564 8.311 -3.216 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.923 6.893 -2.251 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.939 8.186 1.161 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.193 6.956 -0.100 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.577 7.183 0.608 1.00 0.00 H new ATOM 408 N HIS A 31 -2.344 5.786 -2.875 1.00 0.00 N ATOM 409 CA HIS A 31 -0.968 5.399 -2.585 1.00 0.00 C ATOM 410 C HIS A 31 -0.099 5.504 -3.835 1.00 0.00 C ATOM 411 O HIS A 31 1.013 6.030 -3.786 1.00 0.00 O ATOM 412 CB HIS A 31 -0.922 3.973 -2.036 1.00 0.00 C ATOM 413 CG HIS A 31 0.358 3.256 -2.338 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.507 3.420 -1.593 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.667 2.366 -3.311 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.466 2.664 -2.095 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.982 2.014 -3.138 1.00 0.00 N ATOM 0 H HIS A 31 -2.999 5.006 -2.931 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.575 6.083 -1.832 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.066 4.003 -0.956 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.754 3.405 -2.452 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.002 2.001 -4.080 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.475 2.590 -1.717 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.501 1.357 -3.720 1.00 0.00 H new ATOM 425 N GLN A 32 -0.614 5.001 -4.952 1.00 0.00 N ATOM 426 CA GLN A 32 0.116 5.038 -6.213 1.00 0.00 C ATOM 427 C GLN A 32 0.584 6.454 -6.531 1.00 0.00 C ATOM 428 O GLN A 32 1.551 6.650 -7.267 1.00 0.00 O ATOM 429 CB GLN A 32 -0.761 4.511 -7.350 1.00 0.00 C ATOM 430 CG GLN A 32 -1.312 3.116 -7.098 1.00 0.00 C ATOM 431 CD GLN A 32 -2.175 2.614 -8.238 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.021 3.342 -8.759 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.966 1.364 -8.634 1.00 0.00 N ATOM 0 H GLN A 32 -1.534 4.563 -5.009 1.00 0.00 H new ATOM 0 HA GLN A 32 0.994 4.399 -6.114 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.593 5.198 -7.505 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.179 4.502 -8.272 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.483 2.425 -6.943 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.898 3.122 -6.179 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.255 0.796 -8.174 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.517 0.972 -9.398 1.00 0.00 H new ATOM 442 N LYS A 33 -0.109 7.440 -5.970 1.00 0.00 N ATOM 443 CA LYS A 33 0.235 8.839 -6.192 1.00 0.00 C ATOM 444 C LYS A 33 1.636 9.144 -5.673 1.00 0.00 C ATOM 445 O LYS A 33 2.196 10.204 -5.956 1.00 0.00 O ATOM 446 CB LYS A 33 -0.785 9.751 -5.505 1.00 0.00 C ATOM 447 CG LYS A 33 -2.127 9.806 -6.215 1.00 0.00 C ATOM 448 CD LYS A 33 -2.902 11.060 -5.846 1.00 0.00 C ATOM 449 CE LYS A 33 -3.316 11.049 -4.383 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.169 12.221 -4.039 1.00 0.00 N ATOM 0 H LYS A 33 -0.912 7.295 -5.358 1.00 0.00 H new ATOM 0 HA LYS A 33 0.216 9.026 -7.266 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.938 9.405 -4.483 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.375 10.759 -5.443 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.971 9.778 -7.293 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.714 8.925 -5.955 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.289 11.939 -6.045 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.788 11.140 -6.475 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.858 10.129 -4.166 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.426 11.050 -3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.430 12.177 -3.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.643 13.099 -4.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.031 12.206 -4.621 1.00 0.00 H new ATOM 464 N ILE A 34 2.197 8.209 -4.914 1.00 0.00 N ATOM 465 CA ILE A 34 3.534 8.378 -4.358 1.00 0.00 C ATOM 466 C ILE A 34 4.605 8.008 -5.380 1.00 0.00 C ATOM 467 O ILE A 34 5.769 8.382 -5.237 1.00 0.00 O ATOM 468 CB ILE A 34 3.730 7.521 -3.093 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.023 6.069 -3.475 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.500 7.603 -2.202 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.348 5.187 -2.290 1.00 0.00 C ATOM 0 H ILE A 34 1.747 7.327 -4.670 1.00 0.00 H new ATOM 0 HA ILE A 34 3.635 9.431 -4.093 1.00 0.00 H new ATOM 0 HB ILE A 34 4.583 7.910 -2.537 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.159 5.658 -3.998 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.859 6.047 -4.174 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.654 6.992 -1.312 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.333 8.639 -1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.630 7.237 -2.748 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.545 4.172 -2.635 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.230 5.574 -1.779 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.504 5.179 -1.600 1.00 0.00 H new ATOM 483 N HIS A 35 4.202 7.273 -6.411 1.00 0.00 N ATOM 484 CA HIS A 35 5.127 6.855 -7.459 1.00 0.00 C ATOM 485 C HIS A 35 5.165 7.878 -8.590 1.00 0.00 C ATOM 486 O HIS A 35 6.222 8.149 -9.161 1.00 0.00 O ATOM 487 CB HIS A 35 4.723 5.486 -8.008 1.00 0.00 C ATOM 488 CG HIS A 35 4.842 4.380 -7.005 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.053 3.919 -6.534 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.892 3.644 -6.382 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.843 2.945 -5.666 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.540 2.759 -5.555 1.00 0.00 N ATOM 0 H HIS A 35 3.242 6.955 -6.544 1.00 0.00 H new ATOM 0 HA HIS A 35 6.123 6.784 -7.023 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.693 5.535 -8.362 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.346 5.251 -8.871 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.824 3.736 -6.511 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.607 2.395 -5.137 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.088 2.070 -4.953 1.00 0.00 H new