USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 -164:sc= 0.113 USER MOD Set 1.2: A 18 CYS SG : rot -98:sc= 0.384 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.5 K(o=-3.4,f=-4.5) USER MOD Set 1.4: A 32 GLN : amide:sc= -1.51 K(o=-3.4,f=-4.1!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= 0.157 K(o=-3.4,f=-4.4) USER MOD Set 2.1: A 24 GLN : amide:sc= -5.67! C(o=-6.1!,f=-8!) USER MOD Set 2.2: A 27 SER OG : rot -140:sc= -0.39 USER MOD Single : A 12 THR OG1 : rot -21:sc= 0.445 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 178:sc= 0 (180deg=-0.00335) USER MOD Single : A 21 CYS SG : rot 24:sc= 0.327 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -5.23 K(o=-5.2,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.518 8.459 -9.467 1.00 0.00 N ATOM 128 CA THR A 12 -7.274 7.296 -9.019 1.00 0.00 C ATOM 129 C THR A 12 -6.466 6.015 -9.189 1.00 0.00 C ATOM 130 O THR A 12 -6.032 5.686 -10.293 1.00 0.00 O ATOM 131 CB THR A 12 -8.601 7.158 -9.788 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.425 7.577 -11.146 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.695 7.988 -9.134 1.00 0.00 C ATOM 0 HA THR A 12 -7.489 7.448 -7.961 1.00 0.00 H new ATOM 0 HB THR A 12 -8.901 6.110 -9.767 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.635 8.153 -11.211 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.623 7.874 -9.695 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.847 7.648 -8.110 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.401 9.038 -9.128 1.00 0.00 H new ATOM 141 N TRP A 13 -6.267 5.296 -8.090 1.00 0.00 N ATOM 142 CA TRP A 13 -5.510 4.050 -8.118 1.00 0.00 C ATOM 143 C TRP A 13 -6.363 2.884 -7.628 1.00 0.00 C ATOM 144 O TRP A 13 -5.988 2.180 -6.690 1.00 0.00 O ATOM 145 CB TRP A 13 -4.251 4.174 -7.259 1.00 0.00 C ATOM 146 CG TRP A 13 -3.532 5.476 -7.444 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.290 6.421 -6.489 1.00 0.00 C ATOM 148 CD2 TRP A 13 -2.964 5.976 -8.659 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.606 7.479 -7.037 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.392 7.230 -8.367 1.00 0.00 C ATOM 151 CE3 TRP A 13 -2.880 5.486 -9.965 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -1.749 7.998 -9.333 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -2.241 6.250 -10.923 1.00 0.00 C ATOM 154 CH2 TRP A 13 -1.682 7.494 -10.604 1.00 0.00 C ATOM 0 H TRP A 13 -6.619 5.555 -7.168 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.218 3.854 -9.150 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.524 4.064 -6.209 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.573 3.355 -7.500 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.592 6.348 -5.455 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.306 8.315 -6.535 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.307 4.528 -10.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.318 8.958 -9.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.171 5.881 -11.936 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.189 8.067 -11.376 1.00 0.00 H new ATOM 165 N LYS A 14 -7.510 2.686 -8.267 1.00 0.00 N ATOM 166 CA LYS A 14 -8.416 1.605 -7.897 1.00 0.00 C ATOM 167 C LYS A 14 -7.838 0.251 -8.297 1.00 0.00 C ATOM 168 O LYS A 14 -6.915 0.173 -9.107 1.00 0.00 O ATOM 169 CB LYS A 14 -9.780 1.805 -8.560 1.00 0.00 C ATOM 170 CG LYS A 14 -10.530 3.025 -8.054 1.00 0.00 C ATOM 171 CD LYS A 14 -11.634 3.439 -9.012 1.00 0.00 C ATOM 172 CE LYS A 14 -11.992 4.908 -8.849 1.00 0.00 C ATOM 173 NZ LYS A 14 -12.906 5.380 -9.926 1.00 0.00 N ATOM 0 H LYS A 14 -7.835 3.260 -9.045 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.540 1.623 -6.814 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.641 1.896 -9.637 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.390 0.918 -8.391 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.959 2.809 -7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.833 3.852 -7.922 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.316 3.253 -10.038 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.518 2.826 -8.836 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.465 5.061 -7.879 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.081 5.507 -8.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.126 6.386 -9.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.445 5.258 -10.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.786 4.826 -9.902 1.00 0.00 H new ATOM 187 N CYS A 15 -8.389 -0.814 -7.724 1.00 0.00 N ATOM 188 CA CYS A 15 -7.930 -2.166 -8.021 1.00 0.00 C ATOM 189 C CYS A 15 -8.761 -2.790 -9.139 1.00 0.00 C ATOM 190 O CYS A 15 -9.991 -2.724 -9.123 1.00 0.00 O ATOM 191 CB CYS A 15 -8.004 -3.039 -6.767 1.00 0.00 C ATOM 192 SG CYS A 15 -6.756 -4.364 -6.709 1.00 0.00 S ATOM 0 H CYS A 15 -9.154 -0.767 -7.051 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.894 -2.106 -8.353 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.886 -2.405 -5.888 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.996 -3.486 -6.707 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.097 -5.242 -5.813 1.00 0.00 H new ATOM 197 N ARG A 16 -8.082 -3.395 -10.107 1.00 0.00 N ATOM 198 CA ARG A 16 -8.757 -4.029 -11.233 1.00 0.00 C ATOM 199 C ARG A 16 -9.159 -5.460 -10.889 1.00 0.00 C ATOM 200 O ARG A 16 -9.368 -6.287 -11.776 1.00 0.00 O ATOM 201 CB ARG A 16 -7.851 -4.025 -12.466 1.00 0.00 C ATOM 202 CG ARG A 16 -7.664 -2.648 -13.080 1.00 0.00 C ATOM 203 CD ARG A 16 -8.710 -2.367 -14.147 1.00 0.00 C ATOM 204 NE ARG A 16 -9.014 -0.942 -14.255 1.00 0.00 N ATOM 205 CZ ARG A 16 -9.888 -0.316 -13.475 1.00 0.00 C ATOM 206 NH1 ARG A 16 -10.542 -0.986 -12.535 1.00 0.00 N ATOM 207 NH2 ARG A 16 -10.110 0.982 -13.634 1.00 0.00 N ATOM 0 H ARG A 16 -7.064 -3.460 -10.135 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.660 -3.458 -11.452 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.876 -4.426 -12.191 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.271 -4.694 -13.217 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.726 -1.889 -12.300 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.668 -2.576 -13.517 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.354 -2.736 -15.109 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.622 -2.915 -13.913 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.528 -0.398 -14.968 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.374 -1.984 -12.410 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.213 -0.503 -11.937 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.609 1.500 -14.356 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.781 1.462 -13.034 1.00 0.00 H new ATOM 221 N GLU A 17 -9.265 -5.745 -9.594 1.00 0.00 N ATOM 222 CA GLU A 17 -9.642 -7.076 -9.134 1.00 0.00 C ATOM 223 C GLU A 17 -10.814 -7.004 -8.159 1.00 0.00 C ATOM 224 O GLU A 17 -11.900 -7.513 -8.438 1.00 0.00 O ATOM 225 CB GLU A 17 -8.450 -7.764 -8.465 1.00 0.00 C ATOM 226 CG GLU A 17 -7.388 -8.232 -9.446 1.00 0.00 C ATOM 227 CD GLU A 17 -7.935 -9.189 -10.487 1.00 0.00 C ATOM 228 OE1 GLU A 17 -8.271 -10.335 -10.120 1.00 0.00 O ATOM 229 OE2 GLU A 17 -8.028 -8.793 -11.668 1.00 0.00 O ATOM 0 H GLU A 17 -9.095 -5.072 -8.846 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.950 -7.659 -10.002 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.996 -7.075 -7.753 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.809 -8.621 -7.895 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.954 -7.366 -9.946 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.582 -8.720 -8.898 1.00 0.00 H new ATOM 236 N CYS A 18 -10.585 -6.369 -7.015 1.00 0.00 N ATOM 237 CA CYS A 18 -11.620 -6.231 -5.997 1.00 0.00 C ATOM 238 C CYS A 18 -12.376 -4.916 -6.166 1.00 0.00 C ATOM 239 O CYS A 18 -13.458 -4.734 -5.607 1.00 0.00 O ATOM 240 CB CYS A 18 -11.002 -6.301 -4.599 1.00 0.00 C ATOM 241 SG CYS A 18 -9.530 -5.250 -4.383 1.00 0.00 S ATOM 0 H CYS A 18 -9.692 -5.942 -6.769 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.325 -7.054 -6.117 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.754 -6.009 -3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.732 -7.335 -4.384 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.458 -5.971 -4.525 1.00 0.00 H new ATOM 246 N ASP A 19 -11.798 -4.003 -6.939 1.00 0.00 N ATOM 247 CA ASP A 19 -12.417 -2.705 -7.183 1.00 0.00 C ATOM 248 C ASP A 19 -12.293 -1.805 -5.957 1.00 0.00 C ATOM 249 O ASP A 19 -13.261 -1.166 -5.544 1.00 0.00 O ATOM 250 CB ASP A 19 -13.889 -2.880 -7.556 1.00 0.00 C ATOM 251 CG ASP A 19 -14.442 -1.686 -8.308 1.00 0.00 C ATOM 252 OD1 ASP A 19 -13.935 -1.394 -9.411 1.00 0.00 O ATOM 253 OD2 ASP A 19 -15.381 -1.043 -7.794 1.00 0.00 O ATOM 0 H ASP A 19 -10.902 -4.138 -7.407 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.894 -2.231 -8.014 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.002 -3.775 -8.168 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.474 -3.038 -6.650 1.00 0.00 H new ATOM 258 N MET A 20 -11.097 -1.762 -5.379 1.00 0.00 N ATOM 259 CA MET A 20 -10.848 -0.940 -4.200 1.00 0.00 C ATOM 260 C MET A 20 -10.079 0.323 -4.571 1.00 0.00 C ATOM 261 O MET A 20 -8.984 0.253 -5.131 1.00 0.00 O ATOM 262 CB MET A 20 -10.068 -1.737 -3.152 1.00 0.00 C ATOM 263 CG MET A 20 -10.928 -2.717 -2.370 1.00 0.00 C ATOM 264 SD MET A 20 -10.006 -3.572 -1.078 1.00 0.00 S ATOM 265 CE MET A 20 -9.978 -2.320 0.203 1.00 0.00 C ATOM 0 H MET A 20 -10.286 -2.286 -5.707 1.00 0.00 H new ATOM 0 HA MET A 20 -11.811 -0.648 -3.781 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.266 -2.285 -3.647 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.598 -1.043 -2.456 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.765 -2.182 -1.921 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.351 -3.451 -3.056 1.00 0.00 H new ATOM 0 HE1 MET A 20 -9.471 -2.713 1.085 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.446 -1.440 -0.160 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.000 -2.044 0.465 1.00 0.00 H new ATOM 275 N CYS A 21 -10.657 1.477 -4.255 1.00 0.00 N ATOM 276 CA CYS A 21 -10.026 2.757 -4.557 1.00 0.00 C ATOM 277 C CYS A 21 -8.870 3.031 -3.601 1.00 0.00 C ATOM 278 O CYS A 21 -9.005 2.876 -2.387 1.00 0.00 O ATOM 279 CB CYS A 21 -11.053 3.887 -4.474 1.00 0.00 C ATOM 280 SG CYS A 21 -11.697 4.179 -2.810 1.00 0.00 S ATOM 0 H CYS A 21 -11.562 1.552 -3.790 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.631 2.710 -5.572 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.597 4.806 -4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.885 3.656 -5.139 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.839 3.753 -1.932 1.00 0.00 H new ATOM 286 N PHE A 22 -7.734 3.439 -4.156 1.00 0.00 N ATOM 287 CA PHE A 22 -6.553 3.733 -3.353 1.00 0.00 C ATOM 288 C PHE A 22 -6.005 5.119 -3.678 1.00 0.00 C ATOM 289 O PHE A 22 -5.712 5.427 -4.834 1.00 0.00 O ATOM 290 CB PHE A 22 -5.472 2.676 -3.590 1.00 0.00 C ATOM 291 CG PHE A 22 -5.839 1.316 -3.069 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.533 0.418 -3.864 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.491 0.935 -1.783 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.871 -0.834 -3.387 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.826 -0.316 -1.301 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.519 -1.201 -2.103 1.00 0.00 C ATOM 0 H PHE A 22 -7.606 3.574 -5.159 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.845 3.714 -2.303 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.273 2.605 -4.659 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.547 3.001 -3.114 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.813 0.700 -4.868 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.952 1.624 -1.150 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.410 -1.525 -4.018 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.546 -0.601 -0.298 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.785 -2.178 -1.727 1.00 0.00 H new ATOM 306 N SER A 23 -5.869 5.951 -2.651 1.00 0.00 N ATOM 307 CA SER A 23 -5.360 7.307 -2.828 1.00 0.00 C ATOM 308 C SER A 23 -3.835 7.323 -2.795 1.00 0.00 C ATOM 309 O SER A 23 -3.223 8.314 -2.396 1.00 0.00 O ATOM 310 CB SER A 23 -5.915 8.228 -1.740 1.00 0.00 C ATOM 311 OG SER A 23 -7.330 8.280 -1.789 1.00 0.00 O ATOM 0 H SER A 23 -6.104 5.711 -1.688 1.00 0.00 H new ATOM 0 HA SER A 23 -5.689 7.668 -3.802 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.595 7.873 -0.760 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.507 9.231 -1.865 1.00 0.00 H new ATOM 0 HG SER A 23 -7.660 8.874 -1.083 1.00 0.00 H new ATOM 317 N GLN A 24 -3.228 6.218 -3.217 1.00 0.00 N ATOM 318 CA GLN A 24 -1.774 6.105 -3.235 1.00 0.00 C ATOM 319 C GLN A 24 -1.323 5.053 -4.242 1.00 0.00 C ATOM 320 O GLN A 24 -1.450 3.853 -4.001 1.00 0.00 O ATOM 321 CB GLN A 24 -1.252 5.751 -1.841 1.00 0.00 C ATOM 322 CG GLN A 24 -1.433 6.864 -0.822 1.00 0.00 C ATOM 323 CD GLN A 24 -2.770 6.794 -0.112 1.00 0.00 C ATOM 324 OE1 GLN A 24 -3.510 7.776 -0.057 1.00 0.00 O ATOM 325 NE2 GLN A 24 -3.088 5.627 0.438 1.00 0.00 N ATOM 0 H GLN A 24 -3.720 5.389 -3.551 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.363 7.069 -3.535 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.766 4.858 -1.486 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.193 5.503 -1.911 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.632 6.810 -0.085 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.342 7.828 -1.323 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.445 4.838 0.369 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.975 5.520 0.929 1.00 0.00 H new ATOM 334 N ALA A 25 -0.795 5.511 -5.373 1.00 0.00 N ATOM 335 CA ALA A 25 -0.324 4.610 -6.416 1.00 0.00 C ATOM 336 C ALA A 25 0.436 3.429 -5.820 1.00 0.00 C ATOM 337 O ALA A 25 0.118 2.272 -6.094 1.00 0.00 O ATOM 338 CB ALA A 25 0.556 5.361 -7.405 1.00 0.00 C ATOM 0 H ALA A 25 -0.683 6.501 -5.589 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.194 4.220 -6.944 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.901 4.675 -8.179 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.017 6.167 -7.863 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.416 5.780 -6.882 1.00 0.00 H new ATOM 344 N SER A 26 1.441 3.730 -5.004 1.00 0.00 N ATOM 345 CA SER A 26 2.249 2.693 -4.372 1.00 0.00 C ATOM 346 C SER A 26 1.368 1.707 -3.610 1.00 0.00 C ATOM 347 O SER A 26 1.505 0.493 -3.759 1.00 0.00 O ATOM 348 CB SER A 26 3.271 3.321 -3.422 1.00 0.00 C ATOM 349 OG SER A 26 4.031 4.320 -4.080 1.00 0.00 O ATOM 0 H SER A 26 1.715 4.683 -4.765 1.00 0.00 H new ATOM 0 HA SER A 26 2.778 2.151 -5.156 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.757 3.756 -2.565 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.936 2.549 -3.036 1.00 0.00 H new ATOM 0 HG SER A 26 4.676 4.707 -3.452 1.00 0.00 H new ATOM 355 N SER A 27 0.465 2.239 -2.794 1.00 0.00 N ATOM 356 CA SER A 27 -0.437 1.407 -2.005 1.00 0.00 C ATOM 357 C SER A 27 -1.119 0.362 -2.882 1.00 0.00 C ATOM 358 O SER A 27 -1.248 -0.801 -2.497 1.00 0.00 O ATOM 359 CB SER A 27 -1.490 2.274 -1.312 1.00 0.00 C ATOM 360 OG SER A 27 -0.912 3.044 -0.272 1.00 0.00 O ATOM 0 H SER A 27 0.338 3.242 -2.661 1.00 0.00 H new ATOM 0 HA SER A 27 0.154 0.891 -1.248 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.958 2.935 -2.041 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.277 1.640 -0.905 1.00 0.00 H new ATOM 0 HG SER A 27 -1.521 3.066 0.496 1.00 0.00 H new ATOM 366 N LEU A 28 -1.554 0.785 -4.064 1.00 0.00 N ATOM 367 CA LEU A 28 -2.224 -0.114 -4.998 1.00 0.00 C ATOM 368 C LEU A 28 -1.233 -1.095 -5.616 1.00 0.00 C ATOM 369 O LEU A 28 -1.501 -2.294 -5.698 1.00 0.00 O ATOM 370 CB LEU A 28 -2.918 0.689 -6.100 1.00 0.00 C ATOM 371 CG LEU A 28 -3.597 -0.127 -7.200 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.905 -0.717 -6.697 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.837 0.733 -8.432 1.00 0.00 C ATOM 0 H LEU A 28 -1.455 1.744 -4.398 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.972 -0.682 -4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.667 1.331 -5.637 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.180 1.344 -6.564 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.935 -0.947 -7.478 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.374 -1.294 -7.494 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.707 -1.368 -5.845 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.573 0.088 -6.391 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.321 0.135 -9.204 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.478 1.574 -8.169 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.884 1.106 -8.806 1.00 0.00 H new ATOM 385 N ARG A 29 -0.087 -0.578 -6.047 1.00 0.00 N ATOM 386 CA ARG A 29 0.944 -1.408 -6.656 1.00 0.00 C ATOM 387 C ARG A 29 1.221 -2.644 -5.805 1.00 0.00 C ATOM 388 O ARG A 29 1.204 -3.771 -6.303 1.00 0.00 O ATOM 389 CB ARG A 29 2.233 -0.605 -6.841 1.00 0.00 C ATOM 390 CG ARG A 29 2.099 0.544 -7.827 1.00 0.00 C ATOM 391 CD ARG A 29 2.312 0.077 -9.259 1.00 0.00 C ATOM 392 NE ARG A 29 1.650 0.950 -10.224 1.00 0.00 N ATOM 393 CZ ARG A 29 1.855 0.886 -11.535 1.00 0.00 C ATOM 394 NH1 ARG A 29 2.699 -0.006 -12.034 1.00 0.00 N ATOM 395 NH2 ARG A 29 1.214 1.715 -12.349 1.00 0.00 N ATOM 0 H ARG A 29 0.150 0.412 -5.985 1.00 0.00 H new ATOM 0 HA ARG A 29 0.583 -1.733 -7.632 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.546 -0.209 -5.875 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.022 -1.275 -7.182 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.110 0.992 -7.733 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.825 1.320 -7.584 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.380 0.043 -9.474 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.932 -0.939 -9.369 1.00 0.00 H new ATOM 0 HE ARG A 29 0.994 1.647 -9.872 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.193 -0.645 -11.411 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.855 -0.053 -13.041 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.563 2.402 -11.968 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.372 1.665 -13.355 1.00 0.00 H new ATOM 409 N LEU A 30 1.475 -2.426 -4.520 1.00 0.00 N ATOM 410 CA LEU A 30 1.755 -3.521 -3.598 1.00 0.00 C ATOM 411 C LEU A 30 0.499 -4.346 -3.335 1.00 0.00 C ATOM 412 O LEU A 30 0.554 -5.575 -3.265 1.00 0.00 O ATOM 413 CB LEU A 30 2.307 -2.977 -2.280 1.00 0.00 C ATOM 414 CG LEU A 30 2.433 -3.985 -1.137 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.679 -4.839 -1.314 1.00 0.00 C ATOM 416 CD2 LEU A 30 2.462 -3.269 0.205 1.00 0.00 C ATOM 0 H LEU A 30 1.493 -1.500 -4.092 1.00 0.00 H new ATOM 0 HA LEU A 30 2.503 -4.167 -4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.291 -2.549 -2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.664 -2.162 -1.949 1.00 0.00 H new ATOM 0 HG LEU A 30 1.562 -4.640 -1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.752 -5.550 -0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.618 -5.381 -2.258 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.561 -4.199 -1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.552 -4.002 1.007 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.314 -2.590 0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.541 -2.701 0.334 1.00 0.00 H new ATOM 428 N HIS A 31 -0.632 -3.663 -3.191 1.00 0.00 N ATOM 429 CA HIS A 31 -1.903 -4.333 -2.938 1.00 0.00 C ATOM 430 C HIS A 31 -2.427 -4.999 -4.207 1.00 0.00 C ATOM 431 O HIS A 31 -3.450 -5.683 -4.181 1.00 0.00 O ATOM 432 CB HIS A 31 -2.933 -3.335 -2.408 1.00 0.00 C ATOM 433 CG HIS A 31 -4.345 -3.823 -2.508 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.981 -4.500 -1.489 1.00 0.00 N ATOM 435 CD2 HIS A 31 -5.246 -3.726 -3.514 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.212 -4.801 -1.864 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.398 -4.342 -3.089 1.00 0.00 N ATOM 0 H HIS A 31 -0.695 -2.646 -3.245 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.736 -5.104 -2.186 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.707 -3.112 -1.365 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.840 -2.401 -2.962 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.088 -3.253 -4.472 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.942 -5.332 -1.270 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.257 -4.431 -3.631 1.00 0.00 H new ATOM 445 N GLN A 32 -1.721 -4.792 -5.313 1.00 0.00 N ATOM 446 CA GLN A 32 -2.118 -5.372 -6.591 1.00 0.00 C ATOM 447 C GLN A 32 -1.562 -6.783 -6.745 1.00 0.00 C ATOM 448 O GLN A 32 -2.237 -7.675 -7.257 1.00 0.00 O ATOM 449 CB GLN A 32 -1.635 -4.492 -7.746 1.00 0.00 C ATOM 450 CG GLN A 32 -2.628 -3.413 -8.145 1.00 0.00 C ATOM 451 CD GLN A 32 -3.598 -3.879 -9.214 1.00 0.00 C ATOM 452 OE1 GLN A 32 -3.417 -4.939 -9.813 1.00 0.00 O ATOM 453 NE2 GLN A 32 -4.635 -3.087 -9.458 1.00 0.00 N ATOM 0 H GLN A 32 -0.872 -4.228 -5.351 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.206 -5.426 -6.614 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.693 -4.021 -7.464 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.429 -5.123 -8.611 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.188 -3.096 -7.265 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.085 -2.541 -8.508 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.746 -2.217 -8.937 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.321 -3.349 -10.166 1.00 0.00 H new ATOM 462 N ASN A 33 -0.325 -6.979 -6.298 1.00 0.00 N ATOM 463 CA ASN A 33 0.322 -8.283 -6.387 1.00 0.00 C ATOM 464 C ASN A 33 -0.379 -9.300 -5.492 1.00 0.00 C ATOM 465 O ASN A 33 -0.507 -10.472 -5.848 1.00 0.00 O ATOM 466 CB ASN A 33 1.797 -8.171 -5.993 1.00 0.00 C ATOM 467 CG ASN A 33 2.044 -7.065 -4.986 1.00 0.00 C ATOM 468 OD1 ASN A 33 1.999 -5.882 -5.322 1.00 0.00 O ATOM 469 ND2 ASN A 33 2.307 -7.446 -3.741 1.00 0.00 N ATOM 0 H ASN A 33 0.249 -6.252 -5.871 1.00 0.00 H new ATOM 0 HA ASN A 33 0.253 -8.626 -7.419 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.132 -9.120 -5.575 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.396 -7.987 -6.885 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.481 -6.746 -3.020 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.334 -8.438 -3.506 1.00 0.00 H new ATOM 476 N VAL A 34 -0.831 -8.844 -4.328 1.00 0.00 N ATOM 477 CA VAL A 34 -1.521 -9.714 -3.383 1.00 0.00 C ATOM 478 C VAL A 34 -2.458 -10.676 -4.104 1.00 0.00 C ATOM 479 O VAL A 34 -2.557 -11.850 -3.745 1.00 0.00 O ATOM 480 CB VAL A 34 -2.331 -8.898 -2.358 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.420 -7.953 -1.588 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.447 -8.130 -3.050 1.00 0.00 C ATOM 0 H VAL A 34 -0.732 -7.878 -4.017 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.754 -10.284 -2.859 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.784 -9.588 -1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.010 -7.385 -0.869 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.660 -8.530 -1.060 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.936 -7.267 -2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.009 -7.559 -2.311 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.018 -7.449 -3.785 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.115 -8.831 -3.551 1.00 0.00 H new ATOM 492 N HIS A 35 -3.145 -10.172 -5.124 1.00 0.00 N ATOM 493 CA HIS A 35 -4.075 -10.987 -5.898 1.00 0.00 C ATOM 494 C HIS A 35 -3.323 -11.900 -6.863 1.00 0.00 C ATOM 495 O HIS A 35 -3.559 -13.108 -6.901 1.00 0.00 O ATOM 496 CB HIS A 35 -5.045 -10.096 -6.672 1.00 0.00 C ATOM 497 CG HIS A 35 -5.744 -9.085 -5.816 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.717 -9.421 -4.897 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.606 -7.741 -5.740 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.147 -8.327 -4.295 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.489 -7.293 -4.789 1.00 0.00 N ATOM 0 H HIS A 35 -3.075 -9.203 -5.434 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.641 -11.608 -5.203 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.499 -9.577 -7.460 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.790 -10.723 -7.161 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.052 -10.366 -4.712 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.927 -7.133 -6.320 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.907 -8.285 -3.529 1.00 0.00 H new