USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 199 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 5:sc= 0.284 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 0.47 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.71! K(o=-4.9!,f=-6.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.9 X(o=-4.9,f=-5.2) USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= -0.62 (180deg=-1.91!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0396 USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0189 (180deg=-0.212) USER MOD Single : A 23 THR OG1 : rot 81:sc= 1.09 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.122 K(o=-0.12,f=-1.4!) USER MOD Single : A 30 THR OG1 : rot 77:sc= 0.195 USER MOD Single : A 32 GLN : amide:sc= 0.16 X(o=0.16,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.819 -7.000 -8.351 1.00 0.00 N ATOM 103 CA LYS A 11 -2.988 -7.374 -7.213 1.00 0.00 C ATOM 104 C LYS A 11 -3.845 -7.657 -5.984 1.00 0.00 C ATOM 105 O LYS A 11 -4.872 -7.019 -5.753 1.00 0.00 O ATOM 106 CB LYS A 11 -1.982 -6.263 -6.902 1.00 0.00 C ATOM 107 CG LYS A 11 -0.709 -6.347 -7.726 1.00 0.00 C ATOM 108 CD LYS A 11 -0.882 -5.697 -9.088 1.00 0.00 C ATOM 109 CE LYS A 11 0.096 -6.265 -10.105 1.00 0.00 C ATOM 110 NZ LYS A 11 1.382 -5.514 -10.118 1.00 0.00 N ATOM 0 HA LYS A 11 -2.446 -8.283 -7.474 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.455 -5.297 -7.077 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.723 -6.304 -5.844 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.105 -5.859 -7.190 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.426 -7.392 -7.854 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.903 -5.850 -9.438 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.733 -4.621 -9.000 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.290 -7.313 -9.876 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.353 -6.233 -11.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.160 -6.162 -10.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.334 -4.756 -10.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.551 -5.099 -9.180 1.00 0.00 H new ATOM 124 N PRO A 12 -3.415 -8.636 -5.174 1.00 0.00 N ATOM 125 CA PRO A 12 -4.128 -9.025 -3.953 1.00 0.00 C ATOM 126 C PRO A 12 -4.043 -7.957 -2.868 1.00 0.00 C ATOM 127 O PRO A 12 -4.925 -7.853 -2.016 1.00 0.00 O ATOM 128 CB PRO A 12 -3.402 -10.297 -3.509 1.00 0.00 C ATOM 129 CG PRO A 12 -2.035 -10.176 -4.087 1.00 0.00 C ATOM 130 CD PRO A 12 -2.199 -9.439 -5.388 1.00 0.00 C ATOM 0 HA PRO A 12 -5.194 -9.166 -4.130 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.367 -10.373 -2.422 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.909 -11.190 -3.875 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.373 -9.634 -3.412 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.591 -11.158 -4.248 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.335 -8.810 -5.605 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.313 -10.125 -6.227 1.00 0.00 H new ATOM 138 N TYR A 13 -2.977 -7.165 -2.906 1.00 0.00 N ATOM 139 CA TYR A 13 -2.777 -6.105 -1.924 1.00 0.00 C ATOM 140 C TYR A 13 -3.117 -4.741 -2.518 1.00 0.00 C ATOM 141 O TYR A 13 -2.979 -4.524 -3.721 1.00 0.00 O ATOM 142 CB TYR A 13 -1.332 -6.111 -1.425 1.00 0.00 C ATOM 143 CG TYR A 13 -0.903 -7.431 -0.826 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.155 -7.725 0.508 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.244 -8.384 -1.594 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.765 -8.930 1.060 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.148 -9.592 -1.050 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.114 -9.860 0.277 1.00 0.00 C ATOM 149 OH TYR A 13 0.277 -11.061 0.822 1.00 0.00 O ATOM 0 H TYR A 13 -2.238 -7.237 -3.606 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.445 -6.291 -1.083 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.669 -5.866 -2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.211 -5.326 -0.678 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.665 -6.999 1.124 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.035 -8.177 -2.633 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.969 -9.142 2.099 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.657 -10.323 -1.661 1.00 0.00 H new ATOM 0 HH TYR A 13 0.721 -11.602 0.136 1.00 0.00 H new ATOM 159 N ARG A 14 -3.562 -3.826 -1.663 1.00 0.00 N ATOM 160 CA ARG A 14 -3.923 -2.483 -2.101 1.00 0.00 C ATOM 161 C ARG A 14 -3.718 -1.472 -0.977 1.00 0.00 C ATOM 162 O ARG A 14 -4.028 -1.745 0.183 1.00 0.00 O ATOM 163 CB ARG A 14 -5.378 -2.451 -2.572 1.00 0.00 C ATOM 164 CG ARG A 14 -5.670 -1.345 -3.573 1.00 0.00 C ATOM 165 CD ARG A 14 -7.111 -0.869 -3.473 1.00 0.00 C ATOM 166 NE ARG A 14 -7.462 0.043 -4.558 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.683 0.533 -4.740 1.00 0.00 C ATOM 168 NH1 ARG A 14 -9.665 0.199 -3.913 1.00 0.00 N ATOM 169 NH2 ARG A 14 -8.925 1.358 -5.750 1.00 0.00 N ATOM 0 H ARG A 14 -3.681 -3.990 -0.663 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.273 -2.212 -2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.626 -3.412 -3.022 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.029 -2.327 -1.706 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.996 -0.507 -3.398 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.474 -1.706 -4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.779 -1.730 -3.492 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.262 -0.369 -2.516 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.729 0.319 -5.212 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.483 -0.435 -3.135 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.602 0.577 -4.055 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.173 1.617 -6.388 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.863 1.733 -5.888 1.00 0.00 H new ATOM 183 N CYS A 15 -3.194 -0.302 -1.329 1.00 0.00 N ATOM 184 CA CYS A 15 -2.946 0.750 -0.351 1.00 0.00 C ATOM 185 C CYS A 15 -4.242 1.467 0.016 1.00 0.00 C ATOM 186 O CYS A 15 -4.896 2.066 -0.837 1.00 0.00 O ATOM 187 CB CYS A 15 -1.932 1.756 -0.899 1.00 0.00 C ATOM 188 SG CYS A 15 -1.205 2.845 0.367 1.00 0.00 S ATOM 0 H CYS A 15 -2.933 -0.059 -2.285 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.539 0.287 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.130 1.212 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.419 2.371 -1.655 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.622 2.482 1.543 1.00 0.00 H new ATOM 193 N ALA A 16 -4.606 1.402 1.293 1.00 0.00 N ATOM 194 CA ALA A 16 -5.822 2.047 1.774 1.00 0.00 C ATOM 195 C ALA A 16 -5.593 3.533 2.025 1.00 0.00 C ATOM 196 O ALA A 16 -6.408 4.196 2.665 1.00 0.00 O ATOM 197 CB ALA A 16 -6.314 1.365 3.043 1.00 0.00 C ATOM 0 H ALA A 16 -4.077 0.910 2.012 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.585 1.949 1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.222 1.856 3.391 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.526 0.317 2.834 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.546 1.433 3.814 1.00 0.00 H new ATOM 203 N GLU A 17 -4.479 4.050 1.516 1.00 0.00 N ATOM 204 CA GLU A 17 -4.143 5.459 1.686 1.00 0.00 C ATOM 205 C GLU A 17 -4.300 6.218 0.372 1.00 0.00 C ATOM 206 O GLU A 17 -4.942 7.268 0.322 1.00 0.00 O ATOM 207 CB GLU A 17 -2.712 5.605 2.206 1.00 0.00 C ATOM 208 CG GLU A 17 -2.506 5.027 3.595 1.00 0.00 C ATOM 209 CD GLU A 17 -2.685 3.521 3.633 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.826 3.065 3.851 1.00 0.00 O ATOM 211 OE2 GLU A 17 -1.683 2.800 3.443 1.00 0.00 O ATOM 0 H GLU A 17 -3.794 3.514 0.983 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.832 5.886 2.415 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.031 5.112 1.512 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.445 6.662 2.218 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.505 5.279 3.944 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.211 5.490 4.285 1.00 0.00 H new ATOM 218 N CYS A 18 -3.708 5.681 -0.689 1.00 0.00 N ATOM 219 CA CYS A 18 -3.779 6.307 -2.004 1.00 0.00 C ATOM 220 C CYS A 18 -4.614 5.464 -2.963 1.00 0.00 C ATOM 221 O CYS A 18 -5.466 5.984 -3.683 1.00 0.00 O ATOM 222 CB CYS A 18 -2.374 6.506 -2.574 1.00 0.00 C ATOM 223 SG CYS A 18 -1.375 4.984 -2.639 1.00 0.00 S ATOM 0 H CYS A 18 -3.173 4.813 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.259 7.279 -1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.457 6.917 -3.580 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.850 7.246 -1.970 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.422 4.384 -1.486 1.00 0.00 H new ATOM 228 N GLY A 19 -4.364 4.158 -2.966 1.00 0.00 N ATOM 229 CA GLY A 19 -5.100 3.264 -3.840 1.00 0.00 C ATOM 230 C GLY A 19 -4.204 2.564 -4.842 1.00 0.00 C ATOM 231 O GLY A 19 -4.619 2.281 -5.966 1.00 0.00 O ATOM 0 H GLY A 19 -3.665 3.704 -2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.619 2.518 -3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.864 3.830 -4.374 1.00 0.00 H new ATOM 235 N LYS A 20 -2.970 2.285 -4.436 1.00 0.00 N ATOM 236 CA LYS A 20 -2.011 1.615 -5.306 1.00 0.00 C ATOM 237 C LYS A 20 -2.194 0.102 -5.254 1.00 0.00 C ATOM 238 O LYS A 20 -2.877 -0.420 -4.373 1.00 0.00 O ATOM 239 CB LYS A 20 -0.581 1.980 -4.901 1.00 0.00 C ATOM 240 CG LYS A 20 -0.041 3.207 -5.615 1.00 0.00 C ATOM 241 CD LYS A 20 1.434 3.420 -5.320 1.00 0.00 C ATOM 242 CE LYS A 20 2.304 2.442 -6.094 1.00 0.00 C ATOM 243 NZ LYS A 20 2.298 2.730 -7.555 1.00 0.00 N ATOM 0 H LYS A 20 -2.610 2.513 -3.509 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.190 1.951 -6.328 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.550 2.153 -3.825 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.073 1.133 -5.107 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.186 3.097 -6.690 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.605 4.087 -5.306 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.714 4.441 -5.579 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.613 3.301 -4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.326 2.490 -5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.949 1.426 -5.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.101 2.249 -8.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.409 2.387 -7.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.379 3.756 -7.707 1.00 0.00 H new ATOM 257 N ALA A 21 -1.579 -0.598 -6.202 1.00 0.00 N ATOM 258 CA ALA A 21 -1.672 -2.051 -6.261 1.00 0.00 C ATOM 259 C ALA A 21 -0.309 -2.698 -6.038 1.00 0.00 C ATOM 260 O ALA A 21 0.688 -2.289 -6.633 1.00 0.00 O ATOM 261 CB ALA A 21 -2.254 -2.489 -7.597 1.00 0.00 C ATOM 0 H ALA A 21 -1.011 -0.182 -6.940 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.336 -2.380 -5.462 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.318 -3.577 -7.627 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.250 -2.064 -7.717 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.611 -2.141 -8.406 1.00 0.00 H new ATOM 267 N PHE A 22 -0.273 -3.708 -5.176 1.00 0.00 N ATOM 268 CA PHE A 22 0.968 -4.411 -4.872 1.00 0.00 C ATOM 269 C PHE A 22 0.767 -5.922 -4.934 1.00 0.00 C ATOM 270 O PHE A 22 -0.143 -6.465 -4.307 1.00 0.00 O ATOM 271 CB PHE A 22 1.481 -4.009 -3.488 1.00 0.00 C ATOM 272 CG PHE A 22 1.890 -2.566 -3.395 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.943 -1.577 -3.186 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.221 -2.200 -3.517 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.316 -0.249 -3.101 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.600 -0.874 -3.433 1.00 0.00 C ATOM 277 CZ PHE A 22 2.647 0.103 -3.224 1.00 0.00 C ATOM 0 H PHE A 22 -1.089 -4.059 -4.675 1.00 0.00 H new ATOM 0 HA PHE A 22 1.708 -4.130 -5.621 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.703 -4.206 -2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.333 -4.637 -3.229 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.098 -1.847 -3.088 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.971 -2.960 -3.680 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.568 0.513 -2.939 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.641 -0.602 -3.531 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.941 1.140 -3.157 1.00 0.00 H new ATOM 287 N THR A 23 1.624 -6.597 -5.694 1.00 0.00 N ATOM 288 CA THR A 23 1.540 -8.044 -5.840 1.00 0.00 C ATOM 289 C THR A 23 1.856 -8.748 -4.526 1.00 0.00 C ATOM 290 O THR A 23 1.220 -9.742 -4.174 1.00 0.00 O ATOM 291 CB THR A 23 2.504 -8.556 -6.928 1.00 0.00 C ATOM 292 OG1 THR A 23 3.852 -8.210 -6.590 1.00 0.00 O ATOM 293 CG2 THR A 23 2.149 -7.968 -8.285 1.00 0.00 C ATOM 0 H THR A 23 2.384 -6.164 -6.218 1.00 0.00 H new ATOM 0 HA THR A 23 0.516 -8.273 -6.135 1.00 0.00 H new ATOM 0 HB THR A 23 2.411 -9.641 -6.984 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.201 -8.853 -5.938 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.843 -8.344 -9.037 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.133 -8.257 -8.552 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.217 -6.881 -8.240 1.00 0.00 H new ATOM 301 N ASP A 24 2.841 -8.227 -3.802 1.00 0.00 N ATOM 302 CA ASP A 24 3.240 -8.805 -2.525 1.00 0.00 C ATOM 303 C ASP A 24 2.915 -7.857 -1.374 1.00 0.00 C ATOM 304 O ASP A 24 2.621 -6.682 -1.590 1.00 0.00 O ATOM 305 CB ASP A 24 4.736 -9.126 -2.530 1.00 0.00 C ATOM 306 CG ASP A 24 5.088 -10.226 -3.512 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.918 -10.010 -4.730 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.534 -11.303 -3.062 1.00 0.00 O ATOM 0 H ASP A 24 3.378 -7.405 -4.079 1.00 0.00 H new ATOM 0 HA ASP A 24 2.679 -9.728 -2.382 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.297 -8.226 -2.781 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.044 -9.425 -1.528 1.00 0.00 H new ATOM 313 N ARG A 25 2.969 -8.378 -0.152 1.00 0.00 N ATOM 314 CA ARG A 25 2.678 -7.579 1.032 1.00 0.00 C ATOM 315 C ARG A 25 3.887 -6.739 1.432 1.00 0.00 C ATOM 316 O ARG A 25 3.787 -5.521 1.584 1.00 0.00 O ATOM 317 CB ARG A 25 2.264 -8.483 2.194 1.00 0.00 C ATOM 318 CG ARG A 25 1.439 -7.773 3.255 1.00 0.00 C ATOM 319 CD ARG A 25 0.873 -8.754 4.270 1.00 0.00 C ATOM 320 NE ARG A 25 -0.131 -8.133 5.130 1.00 0.00 N ATOM 321 CZ ARG A 25 -0.981 -8.823 5.883 1.00 0.00 C ATOM 322 NH1 ARG A 25 -0.946 -10.148 5.884 1.00 0.00 N ATOM 323 NH2 ARG A 25 -1.866 -8.186 6.639 1.00 0.00 N ATOM 0 H ARG A 25 3.211 -9.349 0.043 1.00 0.00 H new ATOM 0 HA ARG A 25 1.854 -6.907 0.792 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.691 -9.324 1.803 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.159 -8.896 2.658 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.058 -7.036 3.766 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.623 -7.229 2.779 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.429 -9.601 3.747 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.683 -9.148 4.884 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.182 -7.115 5.154 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.265 -10.641 5.306 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.600 -10.675 6.463 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.894 -7.166 6.642 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.518 -8.716 7.217 1.00 0.00 H new ATOM 337 N SER A 26 5.029 -7.398 1.601 1.00 0.00 N ATOM 338 CA SER A 26 6.257 -6.713 1.988 1.00 0.00 C ATOM 339 C SER A 26 6.417 -5.407 1.215 1.00 0.00 C ATOM 340 O SER A 26 6.745 -4.370 1.788 1.00 0.00 O ATOM 341 CB SER A 26 7.468 -7.615 1.744 1.00 0.00 C ATOM 342 OG SER A 26 8.532 -7.289 2.621 1.00 0.00 O ATOM 0 H SER A 26 5.129 -8.405 1.476 1.00 0.00 H new ATOM 0 HA SER A 26 6.195 -6.481 3.051 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.183 -8.658 1.885 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.800 -7.512 0.711 1.00 0.00 H new ATOM 0 HG SER A 26 9.293 -7.881 2.446 1.00 0.00 H new ATOM 348 N ASN A 27 6.183 -5.468 -0.092 1.00 0.00 N ATOM 349 CA ASN A 27 6.302 -4.292 -0.946 1.00 0.00 C ATOM 350 C ASN A 27 5.345 -3.193 -0.494 1.00 0.00 C ATOM 351 O ASN A 27 5.706 -2.016 -0.456 1.00 0.00 O ATOM 352 CB ASN A 27 6.020 -4.663 -2.403 1.00 0.00 C ATOM 353 CG ASN A 27 7.244 -5.216 -3.107 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.374 -4.839 -2.798 1.00 0.00 O ATOM 355 ND2 ASN A 27 7.023 -6.114 -4.060 1.00 0.00 N ATOM 0 H ASN A 27 5.910 -6.319 -0.583 1.00 0.00 H new ATOM 0 HA ASN A 27 7.322 -3.917 -0.865 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.219 -5.402 -2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.664 -3.782 -2.937 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.808 -6.521 -4.569 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.069 -6.397 -4.283 1.00 0.00 H new ATOM 362 N LEU A 28 4.122 -3.585 -0.153 1.00 0.00 N ATOM 363 CA LEU A 28 3.112 -2.634 0.297 1.00 0.00 C ATOM 364 C LEU A 28 3.564 -1.920 1.567 1.00 0.00 C ATOM 365 O LEU A 28 3.681 -0.694 1.594 1.00 0.00 O ATOM 366 CB LEU A 28 1.784 -3.351 0.548 1.00 0.00 C ATOM 367 CG LEU A 28 0.711 -2.541 1.276 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.289 -1.342 0.441 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.491 -3.418 1.599 1.00 0.00 C ATOM 0 H LEU A 28 3.806 -4.555 -0.180 1.00 0.00 H new ATOM 0 HA LEU A 28 2.974 -1.890 -0.487 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.380 -3.671 -0.412 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.985 -4.253 1.126 1.00 0.00 H new ATOM 0 HG LEU A 28 1.132 -2.175 2.213 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.475 -0.777 0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.153 -0.702 0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.114 -1.686 -0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.245 -2.825 2.117 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.912 -3.813 0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.178 -4.244 2.237 1.00 0.00 H new ATOM 381 N PHE A 29 3.819 -2.693 2.617 1.00 0.00 N ATOM 382 CA PHE A 29 4.260 -2.134 3.889 1.00 0.00 C ATOM 383 C PHE A 29 5.316 -1.055 3.673 1.00 0.00 C ATOM 384 O PHE A 29 5.222 0.043 4.222 1.00 0.00 O ATOM 385 CB PHE A 29 4.819 -3.239 4.789 1.00 0.00 C ATOM 386 CG PHE A 29 3.768 -3.940 5.601 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.939 -3.226 6.451 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.610 -5.314 5.515 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.970 -3.868 7.199 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.643 -5.962 6.261 1.00 0.00 C ATOM 391 CZ PHE A 29 1.823 -5.238 7.105 1.00 0.00 C ATOM 0 H PHE A 29 3.728 -3.709 2.612 1.00 0.00 H new ATOM 0 HA PHE A 29 3.397 -1.679 4.376 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.338 -3.972 4.171 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.560 -2.808 5.463 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.051 -2.155 6.530 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.249 -5.885 4.858 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.329 -3.299 7.856 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.529 -7.033 6.184 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.068 -5.743 7.690 1.00 0.00 H new ATOM 401 N THR A 30 6.325 -1.376 2.867 1.00 0.00 N ATOM 402 CA THR A 30 7.401 -0.436 2.578 1.00 0.00 C ATOM 403 C THR A 30 6.858 0.849 1.964 1.00 0.00 C ATOM 404 O THR A 30 7.330 1.944 2.273 1.00 0.00 O ATOM 405 CB THR A 30 8.440 -1.050 1.622 1.00 0.00 C ATOM 406 OG1 THR A 30 9.001 -2.233 2.202 1.00 0.00 O ATOM 407 CG2 THR A 30 9.549 -0.054 1.317 1.00 0.00 C ATOM 0 H THR A 30 6.419 -2.280 2.403 1.00 0.00 H new ATOM 0 HA THR A 30 7.884 -0.205 3.528 1.00 0.00 H new ATOM 0 HB THR A 30 7.937 -1.307 0.690 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.361 -2.971 2.123 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.271 -0.510 0.640 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.123 0.833 0.849 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.049 0.229 2.243 1.00 0.00 H new ATOM 415 N HIS A 31 5.863 0.709 1.094 1.00 0.00 N ATOM 416 CA HIS A 31 5.255 1.861 0.437 1.00 0.00 C ATOM 417 C HIS A 31 4.432 2.679 1.427 1.00 0.00 C ATOM 418 O HIS A 31 4.518 3.907 1.454 1.00 0.00 O ATOM 419 CB HIS A 31 4.371 1.404 -0.724 1.00 0.00 C ATOM 420 CG HIS A 31 3.402 2.449 -1.186 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.744 3.456 -2.064 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.096 2.638 -0.889 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.689 4.221 -2.285 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.676 3.746 -1.584 1.00 0.00 N ATOM 0 H HIS A 31 5.461 -0.190 0.828 1.00 0.00 H new ATOM 0 HA HIS A 31 6.055 2.491 0.049 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.006 1.114 -1.561 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.817 0.515 -0.421 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.495 2.031 -0.228 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.660 5.087 -2.929 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.735 4.138 -1.562 1.00 0.00 H new ATOM 432 N GLN A 32 3.634 1.991 2.238 1.00 0.00 N ATOM 433 CA GLN A 32 2.795 2.655 3.228 1.00 0.00 C ATOM 434 C GLN A 32 3.608 3.647 4.053 1.00 0.00 C ATOM 435 O GLN A 32 3.053 4.535 4.701 1.00 0.00 O ATOM 436 CB GLN A 32 2.142 1.623 4.148 1.00 0.00 C ATOM 437 CG GLN A 32 1.112 0.750 3.450 1.00 0.00 C ATOM 438 CD GLN A 32 0.196 0.035 4.423 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.655 -0.612 5.364 1.00 0.00 O ATOM 440 NE2 GLN A 32 -1.109 0.148 4.201 1.00 0.00 N ATOM 0 H GLN A 32 3.551 0.974 2.229 1.00 0.00 H new ATOM 0 HA GLN A 32 2.016 3.203 2.698 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.917 0.986 4.573 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.663 2.141 4.979 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.513 1.367 2.780 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.625 0.013 2.832 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.446 0.695 3.408 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.774 -0.312 4.823 1.00 0.00 H new ATOM 449 N LYS A 33 4.927 3.491 4.026 1.00 0.00 N ATOM 450 CA LYS A 33 5.818 4.373 4.770 1.00 0.00 C ATOM 451 C LYS A 33 5.521 5.836 4.458 1.00 0.00 C ATOM 452 O LYS A 33 5.427 6.666 5.363 1.00 0.00 O ATOM 453 CB LYS A 33 7.278 4.056 4.437 1.00 0.00 C ATOM 454 CG LYS A 33 7.784 2.775 5.079 1.00 0.00 C ATOM 455 CD LYS A 33 9.298 2.777 5.208 1.00 0.00 C ATOM 456 CE LYS A 33 9.973 2.663 3.850 1.00 0.00 C ATOM 457 NZ LYS A 33 11.387 3.130 3.892 1.00 0.00 N ATOM 0 H LYS A 33 5.403 2.761 3.496 1.00 0.00 H new ATOM 0 HA LYS A 33 5.649 4.205 5.834 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.386 3.978 3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.905 4.887 4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.334 2.659 6.065 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.470 1.919 4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.621 3.694 5.700 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.611 1.948 5.842 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.943 1.626 3.515 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.418 3.250 3.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.812 3.036 2.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.415 4.127 4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.923 2.553 4.571 1.00 0.00 H new ATOM 471 N ILE A 34 5.373 6.144 3.174 1.00 0.00 N ATOM 472 CA ILE A 34 5.083 7.507 2.745 1.00 0.00 C ATOM 473 C ILE A 34 3.771 8.004 3.343 1.00 0.00 C ATOM 474 O ILE A 34 3.442 9.187 3.245 1.00 0.00 O ATOM 475 CB ILE A 34 5.006 7.609 1.210 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.787 6.846 0.687 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.283 7.074 0.579 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.210 7.429 -0.584 1.00 0.00 C ATOM 0 H ILE A 34 5.449 5.469 2.413 1.00 0.00 H new ATOM 0 HA ILE A 34 5.902 8.132 3.102 1.00 0.00 H new ATOM 0 HB ILE A 34 4.900 8.658 0.935 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.068 5.808 0.507 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.015 6.838 1.457 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.213 7.153 -0.506 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.134 7.656 0.931 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.417 6.029 0.859 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.349 6.838 -0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.898 8.458 -0.404 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.967 7.412 -1.368 1.00 0.00 H new ATOM 490 N HIS A 35 3.027 7.095 3.963 1.00 0.00 N ATOM 491 CA HIS A 35 1.752 7.442 4.580 1.00 0.00 C ATOM 492 C HIS A 35 1.868 7.449 6.101 1.00 0.00 C ATOM 493 O HIS A 35 1.538 8.439 6.755 1.00 0.00 O ATOM 494 CB HIS A 35 0.666 6.457 4.144 1.00 0.00 C ATOM 495 CG HIS A 35 0.375 6.497 2.675 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.047 7.636 2.023 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.450 5.530 1.731 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.222 7.368 0.741 1.00 0.00 C ATOM 499 NE2 HIS A 35 0.074 6.097 0.538 1.00 0.00 N ATOM 0 H HIS A 35 3.285 6.112 4.052 1.00 0.00 H new ATOM 0 HA HIS A 35 1.478 8.444 4.250 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.972 5.447 4.418 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.250 6.673 4.693 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.750 4.504 1.887 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.551 8.069 -0.012 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.030 5.615 -0.360 1.00 0.00 H new