USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 159 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 90:sc= -0.39 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.185 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.139 K(o=-0.34,f=-3.1) USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= -0.609 (180deg=-1.29) 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.98 K(o=-2,f=-5.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0786 K(o=-0.079,f=-2!) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.445 -10.212 -2.673 1.00 0.00 N ATOM 100 CA LYS A 11 -3.390 -9.106 -2.567 1.00 0.00 C ATOM 101 C LYS A 11 -3.761 -8.573 -3.947 1.00 0.00 C ATOM 102 O LYS A 11 -3.064 -8.800 -4.935 1.00 0.00 O ATOM 103 CB LYS A 11 -2.797 -7.981 -1.716 1.00 0.00 C ATOM 104 CG LYS A 11 -3.102 -8.114 -0.234 1.00 0.00 C ATOM 105 CD LYS A 11 -2.043 -7.432 0.617 1.00 0.00 C ATOM 106 CE LYS A 11 -2.262 -7.698 2.098 1.00 0.00 C ATOM 107 NZ LYS A 11 -0.983 -7.680 2.860 1.00 0.00 N ATOM 0 HA LYS A 11 -4.294 -9.479 -2.086 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.716 -7.962 -1.856 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.181 -7.026 -2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.078 -7.677 -0.022 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.161 -9.169 0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.055 -7.788 0.325 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.063 -6.358 0.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.938 -6.947 2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.747 -8.666 2.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.089 -8.240 3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.225 -8.088 2.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.740 -6.699 3.107 1.00 0.00 H new ATOM 121 N PRO A 12 -4.886 -7.844 -4.018 1.00 0.00 N ATOM 122 CA PRO A 12 -5.373 -7.261 -5.271 1.00 0.00 C ATOM 123 C PRO A 12 -4.487 -6.122 -5.764 1.00 0.00 C ATOM 124 O PRO A 12 -4.598 -5.688 -6.911 1.00 0.00 O ATOM 125 CB PRO A 12 -6.763 -6.737 -4.901 1.00 0.00 C ATOM 126 CG PRO A 12 -6.696 -6.489 -3.434 1.00 0.00 C ATOM 127 CD PRO A 12 -5.766 -7.533 -2.879 1.00 0.00 C ATOM 0 HA PRO A 12 -5.379 -7.987 -6.084 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.000 -5.824 -5.447 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.538 -7.464 -5.145 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.326 -5.486 -3.224 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.684 -6.565 -2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.202 -7.156 -2.026 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.309 -8.415 -2.538 1.00 0.00 H new ATOM 135 N PHE A 13 -3.608 -5.642 -4.891 1.00 0.00 N ATOM 136 CA PHE A 13 -2.703 -4.553 -5.238 1.00 0.00 C ATOM 137 C PHE A 13 -1.466 -4.567 -4.344 1.00 0.00 C ATOM 138 O PHE A 13 -1.529 -4.196 -3.171 1.00 0.00 O ATOM 139 CB PHE A 13 -3.420 -3.207 -5.114 1.00 0.00 C ATOM 140 CG PHE A 13 -4.595 -3.067 -6.039 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.806 -3.669 -5.738 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.489 -2.332 -7.208 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.889 -3.543 -6.588 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.569 -2.201 -8.062 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.770 -2.806 -7.750 1.00 0.00 C ATOM 0 H PHE A 13 -3.503 -5.990 -3.938 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.385 -4.694 -6.271 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.759 -3.078 -4.086 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.710 -2.406 -5.318 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.905 -4.243 -4.829 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.552 -1.856 -7.456 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.827 -4.020 -6.344 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.473 -1.626 -8.971 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.616 -2.703 -8.414 1.00 0.00 H new ATOM 155 N LYS A 14 -0.342 -4.999 -4.905 1.00 0.00 N ATOM 156 CA LYS A 14 0.910 -5.062 -4.161 1.00 0.00 C ATOM 157 C LYS A 14 2.015 -4.304 -4.890 1.00 0.00 C ATOM 158 O LYS A 14 1.926 -4.064 -6.095 1.00 0.00 O ATOM 159 CB LYS A 14 1.330 -6.519 -3.952 1.00 0.00 C ATOM 160 CG LYS A 14 1.068 -7.407 -5.156 1.00 0.00 C ATOM 161 CD LYS A 14 1.582 -8.819 -4.931 1.00 0.00 C ATOM 162 CE LYS A 14 1.936 -9.499 -6.244 1.00 0.00 C ATOM 163 NZ LYS A 14 2.475 -10.871 -6.030 1.00 0.00 N ATOM 0 H LYS A 14 -0.273 -5.311 -5.874 1.00 0.00 H new ATOM 0 HA LYS A 14 0.751 -4.593 -3.190 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.393 -6.551 -3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.797 -6.922 -3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.002 -7.437 -5.361 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.549 -6.980 -6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.461 -8.789 -4.287 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.825 -9.404 -4.410 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.050 -9.551 -6.876 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.673 -8.898 -6.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.704 -11.301 -6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.335 -10.819 -5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.762 -11.452 -5.544 1.00 0.00 H new ATOM 177 N CYS A 15 3.055 -3.930 -4.153 1.00 0.00 N ATOM 178 CA CYS A 15 4.178 -3.200 -4.729 1.00 0.00 C ATOM 179 C CYS A 15 4.992 -4.098 -5.656 1.00 0.00 C ATOM 180 O CYS A 15 5.079 -5.307 -5.446 1.00 0.00 O ATOM 181 CB CYS A 15 5.075 -2.645 -3.621 1.00 0.00 C ATOM 182 SG CYS A 15 6.387 -1.530 -4.215 1.00 0.00 S ATOM 0 H CYS A 15 3.144 -4.121 -3.155 1.00 0.00 H new ATOM 0 HA CYS A 15 3.779 -2.371 -5.313 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.456 -2.109 -2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.534 -3.478 -3.089 1.00 0.00 H new ATOM 0 HG CYS A 15 5.945 -0.308 -4.227 1.00 0.00 H new ATOM 187 N GLU A 16 5.588 -3.496 -6.681 1.00 0.00 N ATOM 188 CA GLU A 16 6.395 -4.241 -7.640 1.00 0.00 C ATOM 189 C GLU A 16 7.859 -4.270 -7.212 1.00 0.00 C ATOM 190 O GLU A 16 8.618 -5.148 -7.622 1.00 0.00 O ATOM 191 CB GLU A 16 6.271 -3.622 -9.034 1.00 0.00 C ATOM 192 CG GLU A 16 7.325 -2.567 -9.327 1.00 0.00 C ATOM 193 CD GLU A 16 7.275 -2.074 -10.760 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.189 -2.147 -11.374 1.00 0.00 O ATOM 195 OE2 GLU A 16 8.320 -1.617 -11.268 1.00 0.00 O ATOM 0 H GLU A 16 5.527 -2.495 -6.868 1.00 0.00 H new ATOM 0 HA GLU A 16 6.023 -5.265 -7.671 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.343 -4.412 -9.781 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.282 -3.175 -9.137 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.186 -1.723 -8.651 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.313 -2.980 -9.123 1.00 0.00 H new ATOM 202 N GLU A 17 8.248 -3.304 -6.386 1.00 0.00 N ATOM 203 CA GLU A 17 9.621 -3.218 -5.904 1.00 0.00 C ATOM 204 C GLU A 17 9.900 -4.297 -4.862 1.00 0.00 C ATOM 205 O GLU A 17 10.742 -5.172 -5.067 1.00 0.00 O ATOM 206 CB GLU A 17 9.891 -1.835 -5.308 1.00 0.00 C ATOM 207 CG GLU A 17 10.083 -0.749 -6.352 1.00 0.00 C ATOM 208 CD GLU A 17 10.585 0.552 -5.756 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.716 0.566 -5.228 1.00 0.00 O ATOM 210 OE2 GLU A 17 9.845 1.556 -5.818 1.00 0.00 O ATOM 0 H GLU A 17 7.632 -2.570 -6.037 1.00 0.00 H new ATOM 0 HA GLU A 17 10.287 -3.375 -6.752 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.060 -1.560 -4.659 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.781 -1.886 -4.681 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.790 -1.096 -7.105 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.137 -0.569 -6.862 1.00 0.00 H new ATOM 217 N CYS A 18 9.188 -4.228 -3.742 1.00 0.00 N ATOM 218 CA CYS A 18 9.358 -5.197 -2.666 1.00 0.00 C ATOM 219 C CYS A 18 8.239 -6.234 -2.686 1.00 0.00 C ATOM 220 O CYS A 18 8.493 -7.437 -2.690 1.00 0.00 O ATOM 221 CB CYS A 18 9.385 -4.486 -1.312 1.00 0.00 C ATOM 222 SG CYS A 18 8.025 -3.298 -1.067 1.00 0.00 S ATOM 0 H CYS A 18 8.487 -3.510 -3.556 1.00 0.00 H new ATOM 0 HA CYS A 18 10.307 -5.710 -2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.346 -5.234 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.335 -3.961 -1.208 1.00 0.00 H new ATOM 0 HG CYS A 18 8.134 -2.750 0.107 1.00 0.00 H new ATOM 227 N GLY A 19 6.997 -5.757 -2.700 1.00 0.00 N ATOM 228 CA GLY A 19 5.858 -6.656 -2.719 1.00 0.00 C ATOM 229 C GLY A 19 4.846 -6.332 -1.638 1.00 0.00 C ATOM 230 O GLY A 19 3.966 -7.140 -1.338 1.00 0.00 O ATOM 0 H GLY A 19 6.760 -4.765 -2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.373 -6.603 -3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.206 -7.681 -2.591 1.00 0.00 H new ATOM 234 N LYS A 20 4.969 -5.147 -1.050 1.00 0.00 N ATOM 235 CA LYS A 20 4.059 -4.717 0.005 1.00 0.00 C ATOM 236 C LYS A 20 2.619 -5.090 -0.334 1.00 0.00 C ATOM 237 O LYS A 20 2.291 -5.352 -1.491 1.00 0.00 O ATOM 238 CB LYS A 20 4.169 -3.206 0.218 1.00 0.00 C ATOM 239 CG LYS A 20 3.907 -2.773 1.649 1.00 0.00 C ATOM 240 CD LYS A 20 5.192 -2.712 2.458 1.00 0.00 C ATOM 241 CE LYS A 20 5.559 -4.075 3.025 1.00 0.00 C ATOM 242 NZ LYS A 20 6.739 -3.999 3.930 1.00 0.00 N ATOM 0 H LYS A 20 5.691 -4.466 -1.287 1.00 0.00 H new ATOM 0 HA LYS A 20 4.342 -5.228 0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.166 -2.878 -0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.461 -2.702 -0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.428 -1.794 1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.213 -3.469 2.119 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.003 -2.349 1.827 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.077 -1.997 3.273 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.708 -4.482 3.571 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.772 -4.763 2.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.958 -4.948 4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.558 -3.634 3.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.527 -3.362 4.724 1.00 0.00 H new ATOM 256 N GLY A 21 1.762 -5.111 0.683 1.00 0.00 N ATOM 257 CA GLY A 21 0.368 -5.451 0.471 1.00 0.00 C ATOM 258 C GLY A 21 -0.553 -4.260 0.651 1.00 0.00 C ATOM 259 O GLY A 21 -0.309 -3.399 1.496 1.00 0.00 O ATOM 0 H GLY A 21 2.009 -4.899 1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.244 -5.853 -0.534 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.079 -6.238 1.167 1.00 0.00 H new ATOM 263 N PHE A 22 -1.615 -4.210 -0.146 1.00 0.00 N ATOM 264 CA PHE A 22 -2.575 -3.114 -0.073 1.00 0.00 C ATOM 265 C PHE A 22 -3.946 -3.558 -0.573 1.00 0.00 C ATOM 266 O PHE A 22 -4.124 -4.699 -1.001 1.00 0.00 O ATOM 267 CB PHE A 22 -2.082 -1.921 -0.894 1.00 0.00 C ATOM 268 CG PHE A 22 -0.700 -1.466 -0.520 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.476 -0.793 0.671 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.375 -1.710 -1.359 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.794 -0.373 1.018 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.647 -1.293 -1.017 1.00 0.00 C ATOM 273 CZ PHE A 22 1.857 -0.623 0.172 1.00 0.00 C ATOM 0 H PHE A 22 -1.833 -4.915 -0.850 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.668 -2.814 0.971 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.095 -2.187 -1.951 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.776 -1.090 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.304 -0.595 1.336 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.217 -2.232 -2.291 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.955 0.150 1.949 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.477 -1.491 -1.679 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.850 -0.295 0.440 1.00 0.00 H new ATOM 283 N TYR A 23 -4.913 -2.649 -0.516 1.00 0.00 N ATOM 284 CA TYR A 23 -6.269 -2.947 -0.960 1.00 0.00 C ATOM 285 C TYR A 23 -6.743 -1.924 -1.988 1.00 0.00 C ATOM 286 O TYR A 23 -7.588 -2.220 -2.834 1.00 0.00 O ATOM 287 CB TYR A 23 -7.226 -2.967 0.234 1.00 0.00 C ATOM 288 CG TYR A 23 -6.796 -3.904 1.339 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.374 -5.197 1.055 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.811 -3.497 2.667 1.00 0.00 C ATOM 291 CE1 TYR A 23 -5.980 -6.057 2.062 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.418 -4.349 3.681 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.004 -5.629 3.373 1.00 0.00 C ATOM 294 OH TYR A 23 -5.612 -6.481 4.380 1.00 0.00 O ATOM 0 H TYR A 23 -4.783 -1.700 -0.167 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.262 -3.931 -1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.311 -1.958 0.637 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.218 -3.257 -0.111 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.354 -5.536 0.030 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.136 -2.496 2.911 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.655 -7.059 1.824 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.435 -4.016 4.708 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.688 -6.024 5.243 1.00 0.00 H new ATOM 304 N THR A 24 -6.191 -0.717 -1.911 1.00 0.00 N ATOM 305 CA THR A 24 -6.555 0.351 -2.833 1.00 0.00 C ATOM 306 C THR A 24 -5.329 0.892 -3.559 1.00 0.00 C ATOM 307 O THR A 24 -4.279 1.102 -2.953 1.00 0.00 O ATOM 308 CB THR A 24 -7.257 1.510 -2.101 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.383 2.066 -1.113 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.541 1.033 -1.439 1.00 0.00 C ATOM 0 H THR A 24 -5.489 -0.455 -1.219 1.00 0.00 H new ATOM 0 HA THR A 24 -7.244 -0.080 -3.560 1.00 0.00 H new ATOM 0 HB THR A 24 -7.508 2.275 -2.835 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.836 2.803 -0.653 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.019 1.869 -0.928 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.216 0.637 -2.198 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.309 0.251 -0.716 1.00 0.00 H new ATOM 318 N ASN A 25 -5.470 1.116 -4.862 1.00 0.00 N ATOM 319 CA ASN A 25 -4.372 1.634 -5.671 1.00 0.00 C ATOM 320 C ASN A 25 -3.694 2.811 -4.978 1.00 0.00 C ATOM 321 O ASN A 25 -2.483 2.800 -4.755 1.00 0.00 O ATOM 322 CB ASN A 25 -4.885 2.064 -7.047 1.00 0.00 C ATOM 323 CG ASN A 25 -5.990 3.098 -6.956 1.00 0.00 C ATOM 324 OD1 ASN A 25 -6.962 2.919 -6.221 1.00 0.00 O ATOM 325 ND2 ASN A 25 -5.846 4.186 -7.703 1.00 0.00 N ATOM 0 H ASN A 25 -6.333 0.947 -5.380 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.638 0.838 -5.796 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.058 2.471 -7.629 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.253 1.190 -7.584 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.558 4.916 -7.683 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.024 4.292 -8.297 1.00 0.00 H new ATOM 332 N SER A 26 -4.482 3.826 -4.640 1.00 0.00 N ATOM 333 CA SER A 26 -3.957 5.013 -3.975 1.00 0.00 C ATOM 334 C SER A 26 -2.860 4.640 -2.983 1.00 0.00 C ATOM 335 O SER A 26 -1.719 5.084 -3.108 1.00 0.00 O ATOM 336 CB SER A 26 -5.082 5.758 -3.253 1.00 0.00 C ATOM 337 OG SER A 26 -5.777 6.617 -4.140 1.00 0.00 O ATOM 0 H SER A 26 -5.486 3.851 -4.816 1.00 0.00 H new ATOM 0 HA SER A 26 -3.528 5.666 -4.735 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.777 5.040 -2.818 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.667 6.339 -2.429 1.00 0.00 H new ATOM 0 HG SER A 26 -6.492 7.080 -3.655 1.00 0.00 H new ATOM 343 N GLN A 27 -3.215 3.821 -1.998 1.00 0.00 N ATOM 344 CA GLN A 27 -2.261 3.388 -0.984 1.00 0.00 C ATOM 345 C GLN A 27 -1.033 2.751 -1.628 1.00 0.00 C ATOM 346 O GLN A 27 0.095 3.193 -1.407 1.00 0.00 O ATOM 347 CB GLN A 27 -2.920 2.396 -0.024 1.00 0.00 C ATOM 348 CG GLN A 27 -3.634 3.061 1.141 1.00 0.00 C ATOM 349 CD GLN A 27 -2.730 3.263 2.342 1.00 0.00 C ATOM 350 OE1 GLN A 27 -1.573 2.843 2.339 1.00 0.00 O ATOM 351 NE2 GLN A 27 -3.256 3.908 3.377 1.00 0.00 N ATOM 0 H GLN A 27 -4.156 3.444 -1.881 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.941 4.267 -0.424 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.635 1.787 -0.578 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.159 1.719 0.365 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.025 4.026 0.819 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.489 2.452 1.433 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.220 4.239 3.335 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.696 4.073 4.213 1.00 0.00 H new ATOM 360 N CYS A 28 -1.261 1.712 -2.423 1.00 0.00 N ATOM 361 CA CYS A 28 -0.173 1.013 -3.099 1.00 0.00 C ATOM 362 C CYS A 28 0.817 2.004 -3.703 1.00 0.00 C ATOM 363 O CYS A 28 2.030 1.854 -3.554 1.00 0.00 O ATOM 364 CB CYS A 28 -0.727 0.097 -4.191 1.00 0.00 C ATOM 365 SG CYS A 28 0.541 -0.799 -5.116 1.00 0.00 S ATOM 0 H CYS A 28 -2.189 1.335 -2.616 1.00 0.00 H new ATOM 0 HA CYS A 28 0.352 0.408 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.407 -0.623 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.316 0.694 -4.887 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.026 -1.548 -6.015 1.00 0.00 H new ATOM 371 N TYR A 29 0.292 3.015 -4.386 1.00 0.00 N ATOM 372 CA TYR A 29 1.130 4.028 -5.016 1.00 0.00 C ATOM 373 C TYR A 29 1.858 4.863 -3.967 1.00 0.00 C ATOM 374 O TYR A 29 3.066 5.079 -4.059 1.00 0.00 O ATOM 375 CB TYR A 29 0.283 4.937 -5.909 1.00 0.00 C ATOM 376 CG TYR A 29 1.086 5.680 -6.952 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.073 6.586 -6.582 1.00 0.00 C ATOM 378 CD2 TYR A 29 0.859 5.477 -8.307 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.809 7.268 -7.531 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.591 6.153 -9.264 1.00 0.00 C ATOM 381 CZ TYR A 29 2.564 7.048 -8.871 1.00 0.00 C ATOM 382 OH TYR A 29 3.296 7.724 -9.820 1.00 0.00 O ATOM 0 H TYR A 29 -0.710 3.155 -4.517 1.00 0.00 H new ATOM 0 HA TYR A 29 1.874 3.518 -5.628 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.477 4.336 -6.408 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.242 5.660 -5.284 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.268 6.760 -5.534 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.097 4.778 -8.618 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.572 7.969 -7.226 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.402 5.982 -10.314 1.00 0.00 H new ATOM 0 HH TYR A 29 3.000 7.454 -10.715 1.00 0.00 H new ATOM 392 N SER A 30 1.113 5.329 -2.970 1.00 0.00 N ATOM 393 CA SER A 30 1.686 6.143 -1.904 1.00 0.00 C ATOM 394 C SER A 30 2.997 5.543 -1.407 1.00 0.00 C ATOM 395 O SER A 30 3.958 6.263 -1.131 1.00 0.00 O ATOM 396 CB SER A 30 0.697 6.269 -0.743 1.00 0.00 C ATOM 397 OG SER A 30 1.271 6.982 0.340 1.00 0.00 O ATOM 0 H SER A 30 0.112 5.157 -2.878 1.00 0.00 H new ATOM 0 HA SER A 30 1.891 7.135 -2.307 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.204 6.780 -1.082 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.394 5.276 -0.410 1.00 0.00 H new ATOM 0 HG SER A 30 0.619 7.051 1.069 1.00 0.00 H new ATOM 403 N HIS A 31 3.030 4.219 -1.296 1.00 0.00 N ATOM 404 CA HIS A 31 4.224 3.520 -0.833 1.00 0.00 C ATOM 405 C HIS A 31 5.292 3.489 -1.922 1.00 0.00 C ATOM 406 O HIS A 31 6.457 3.797 -1.670 1.00 0.00 O ATOM 407 CB HIS A 31 3.873 2.094 -0.406 1.00 0.00 C ATOM 408 CG HIS A 31 5.019 1.136 -0.517 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.884 0.874 0.524 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.438 0.374 -1.554 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.788 -0.006 0.132 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.539 -0.326 -1.126 1.00 0.00 N ATOM 0 H HIS A 31 2.244 3.609 -1.520 1.00 0.00 H new ATOM 0 HA HIS A 31 4.621 4.061 0.026 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.521 2.109 0.626 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.047 1.733 -1.019 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.990 0.326 -2.535 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.593 -0.397 0.736 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.077 -0.986 -1.688 1.00 0.00 H new ATOM 420 N GLN A 32 4.887 3.114 -3.131 1.00 0.00 N ATOM 421 CA GLN A 32 5.810 3.041 -4.257 1.00 0.00 C ATOM 422 C GLN A 32 6.734 4.255 -4.282 1.00 0.00 C ATOM 423 O GLN A 32 7.934 4.128 -4.527 1.00 0.00 O ATOM 424 CB GLN A 32 5.037 2.947 -5.573 1.00 0.00 C ATOM 425 CG GLN A 32 5.768 2.169 -6.655 1.00 0.00 C ATOM 426 CD GLN A 32 4.971 2.067 -7.940 1.00 0.00 C ATOM 427 OE1 GLN A 32 4.404 3.053 -8.412 1.00 0.00 O ATOM 428 NE2 GLN A 32 4.924 0.871 -8.515 1.00 0.00 N ATOM 0 H GLN A 32 3.926 2.856 -3.356 1.00 0.00 H new ATOM 0 HA GLN A 32 6.419 2.145 -4.137 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.073 2.474 -5.385 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.832 3.954 -5.937 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.723 2.652 -6.862 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.990 1.167 -6.289 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.409 0.081 -8.089 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.403 0.742 -9.382 1.00 0.00 H new