USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 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 165:sc= -1.31 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.286 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.17 K(o=-10,f=-13!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.28! C(o=-10!,f=-12!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -11:sc= 1.04 USER MOD Single : A 25 LYS NZ :NH3+ -143:sc= 0.0337 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.223 USER MOD Single : A 29 SER OG : rot 80:sc= 0.645 USER MOD Single : A 30 MET CE :methyl -166:sc= -0.459 (180deg=-0.675) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0527 F(o=-1.4,f=-0.053) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.333 -5.137 -4.253 1.00 0.00 N ATOM 134 CA PHE A 13 -5.653 -4.485 -5.366 1.00 0.00 C ATOM 135 C PHE A 13 -4.189 -4.219 -5.029 1.00 0.00 C ATOM 136 O PHE A 13 -3.881 -3.537 -4.052 1.00 0.00 O ATOM 137 CB PHE A 13 -6.354 -3.171 -5.720 1.00 0.00 C ATOM 138 CG PHE A 13 -7.796 -3.346 -6.103 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.756 -3.607 -5.139 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.191 -3.247 -7.428 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.083 -3.768 -5.490 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.516 -3.407 -7.784 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.464 -3.667 -6.813 1.00 0.00 C ATOM 0 HA PHE A 13 -5.693 -5.154 -6.226 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.292 -2.494 -4.868 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.822 -2.695 -6.544 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.464 -3.686 -4.102 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.454 -3.042 -8.191 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.822 -3.973 -4.729 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.811 -3.329 -8.820 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.501 -3.791 -7.088 1.00 0.00 H new ATOM 153 N GLU A 14 -3.292 -4.763 -5.845 1.00 0.00 N ATOM 154 CA GLU A 14 -1.860 -4.585 -5.632 1.00 0.00 C ATOM 155 C GLU A 14 -1.325 -3.428 -6.471 1.00 0.00 C ATOM 156 O GLU A 14 -1.888 -3.089 -7.512 1.00 0.00 O ATOM 157 CB GLU A 14 -1.107 -5.871 -5.979 1.00 0.00 C ATOM 158 CG GLU A 14 0.365 -5.835 -5.604 1.00 0.00 C ATOM 159 CD GLU A 14 1.037 -7.187 -5.745 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.800 -8.061 -4.886 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.800 -7.370 -6.717 1.00 0.00 O ATOM 0 H GLU A 14 -3.531 -5.330 -6.659 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.701 -4.352 -4.579 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.583 -6.709 -5.470 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.196 -6.057 -7.049 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.879 -5.110 -6.235 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.465 -5.489 -4.575 1.00 0.00 H new ATOM 168 N CYS A 15 -0.234 -2.825 -6.009 1.00 0.00 N ATOM 169 CA CYS A 15 0.378 -1.706 -6.714 1.00 0.00 C ATOM 170 C CYS A 15 1.383 -2.199 -7.750 1.00 0.00 C ATOM 171 O CYS A 15 2.394 -2.814 -7.408 1.00 0.00 O ATOM 172 CB CYS A 15 1.070 -0.768 -5.722 1.00 0.00 C ATOM 173 SG CYS A 15 1.638 0.800 -6.454 1.00 0.00 S ATOM 0 H CYS A 15 0.244 -3.093 -5.149 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.411 -1.160 -7.231 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.382 -0.547 -4.906 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.925 -1.284 -5.286 1.00 0.00 H new ATOM 0 HG CYS A 15 1.922 1.644 -5.506 1.00 0.00 H new ATOM 178 N THR A 16 1.099 -1.925 -9.020 1.00 0.00 N ATOM 179 CA THR A 16 1.976 -2.342 -10.106 1.00 0.00 C ATOM 180 C THR A 16 3.340 -1.669 -10.000 1.00 0.00 C ATOM 181 O THR A 16 4.301 -2.090 -10.643 1.00 0.00 O ATOM 182 CB THR A 16 1.362 -2.016 -11.481 1.00 0.00 C ATOM 183 OG1 THR A 16 0.973 -0.639 -11.529 1.00 0.00 O ATOM 184 CG2 THR A 16 0.155 -2.899 -11.757 1.00 0.00 C ATOM 0 H THR A 16 0.268 -1.416 -9.321 1.00 0.00 H new ATOM 0 HA THR A 16 2.098 -3.422 -10.017 1.00 0.00 H new ATOM 0 HB THR A 16 2.115 -2.207 -12.246 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.585 -0.439 -12.407 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.262 -2.651 -12.733 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.460 -3.945 -11.748 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.600 -2.735 -10.988 1.00 0.00 H new ATOM 192 N GLU A 17 3.417 -0.623 -9.183 1.00 0.00 N ATOM 193 CA GLU A 17 4.665 0.107 -8.993 1.00 0.00 C ATOM 194 C GLU A 17 5.589 -0.635 -8.032 1.00 0.00 C ATOM 195 O GLU A 17 6.661 -1.103 -8.419 1.00 0.00 O ATOM 196 CB GLU A 17 4.383 1.514 -8.463 1.00 0.00 C ATOM 197 CG GLU A 17 3.447 2.321 -9.347 1.00 0.00 C ATOM 198 CD GLU A 17 4.139 2.874 -10.578 1.00 0.00 C ATOM 199 OE1 GLU A 17 5.224 3.476 -10.428 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.597 2.706 -11.690 1.00 0.00 O ATOM 0 H GLU A 17 2.631 -0.262 -8.643 1.00 0.00 H new ATOM 0 HA GLU A 17 5.162 0.184 -9.960 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.951 1.437 -7.465 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.326 2.051 -8.362 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.612 1.692 -9.656 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.028 3.145 -8.769 1.00 0.00 H new ATOM 207 N CYS A 18 5.166 -0.739 -6.776 1.00 0.00 N ATOM 208 CA CYS A 18 5.954 -1.423 -5.758 1.00 0.00 C ATOM 209 C CYS A 18 5.458 -2.852 -5.555 1.00 0.00 C ATOM 210 O CYS A 18 6.250 -3.791 -5.484 1.00 0.00 O ATOM 211 CB CYS A 18 5.891 -0.657 -4.435 1.00 0.00 C ATOM 212 SG CYS A 18 4.202 -0.408 -3.800 1.00 0.00 S ATOM 0 H CYS A 18 4.282 -0.358 -6.439 1.00 0.00 H new ATOM 0 HA CYS A 18 6.988 -1.461 -6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.473 -1.196 -3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.365 0.316 -4.568 1.00 0.00 H new ATOM 0 HG CYS A 18 3.440 0.035 -4.755 1.00 0.00 H new ATOM 217 N GLY A 19 4.141 -3.008 -5.462 1.00 0.00 N ATOM 218 CA GLY A 19 3.562 -4.324 -5.268 1.00 0.00 C ATOM 219 C GLY A 19 2.804 -4.438 -3.960 1.00 0.00 C ATOM 220 O GLY A 19 2.558 -5.540 -3.470 1.00 0.00 O ATOM 0 H GLY A 19 3.465 -2.246 -5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.888 -4.546 -6.095 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.354 -5.073 -5.292 1.00 0.00 H new ATOM 224 N LYS A 20 2.435 -3.295 -3.391 1.00 0.00 N ATOM 225 CA LYS A 20 1.702 -3.270 -2.131 1.00 0.00 C ATOM 226 C LYS A 20 0.240 -3.651 -2.345 1.00 0.00 C ATOM 227 O LYS A 20 -0.441 -3.082 -3.198 1.00 0.00 O ATOM 228 CB LYS A 20 1.790 -1.881 -1.494 1.00 0.00 C ATOM 229 CG LYS A 20 1.457 -1.869 -0.012 1.00 0.00 C ATOM 230 CD LYS A 20 2.064 -0.664 0.686 1.00 0.00 C ATOM 231 CE LYS A 20 1.545 -0.524 2.109 1.00 0.00 C ATOM 232 NZ LYS A 20 2.366 -1.301 3.078 1.00 0.00 N ATOM 0 H LYS A 20 2.632 -2.374 -3.783 1.00 0.00 H new ATOM 0 HA LYS A 20 2.155 -4.000 -1.461 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.797 -1.489 -1.635 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.110 -1.207 -2.016 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.375 -1.859 0.119 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.826 -2.784 0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.150 -0.760 0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.832 0.240 0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.546 0.528 2.394 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.511 -0.865 2.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.980 -1.179 4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.345 -2.309 2.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.348 -0.958 3.054 1.00 0.00 H new ATOM 246 N ALA A 21 -0.236 -4.614 -1.563 1.00 0.00 N ATOM 247 CA ALA A 21 -1.617 -5.068 -1.665 1.00 0.00 C ATOM 248 C ALA A 21 -2.523 -4.283 -0.722 1.00 0.00 C ATOM 249 O ALA A 21 -2.309 -4.266 0.490 1.00 0.00 O ATOM 250 CB ALA A 21 -1.707 -6.558 -1.367 1.00 0.00 C ATOM 0 H ALA A 21 0.315 -5.095 -0.852 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.957 -4.892 -2.686 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.744 -6.883 -1.447 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.098 -7.110 -2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.343 -6.750 -0.357 1.00 0.00 H new ATOM 256 N PHE A 22 -3.536 -3.634 -1.286 1.00 0.00 N ATOM 257 CA PHE A 22 -4.474 -2.845 -0.496 1.00 0.00 C ATOM 258 C PHE A 22 -5.865 -3.473 -0.517 1.00 0.00 C ATOM 259 O PHE A 22 -6.322 -3.964 -1.550 1.00 0.00 O ATOM 260 CB PHE A 22 -4.541 -1.411 -1.026 1.00 0.00 C ATOM 261 CG PHE A 22 -3.206 -0.724 -1.063 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.343 -0.914 -2.131 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.814 0.114 -0.031 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.114 -0.283 -2.167 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.586 0.748 -0.063 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.736 0.550 -1.133 1.00 0.00 C ATOM 0 H PHE A 22 -3.728 -3.639 -2.288 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.118 -2.827 0.534 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.963 -1.423 -2.031 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.222 -0.832 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.634 -1.562 -2.944 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.475 0.273 0.808 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.450 -0.441 -3.004 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.292 1.398 0.748 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.223 1.046 -1.161 1.00 0.00 H new ATOM 276 N THR A 23 -6.534 -3.453 0.631 1.00 0.00 N ATOM 277 CA THR A 23 -7.872 -4.021 0.746 1.00 0.00 C ATOM 278 C THR A 23 -8.931 -3.031 0.275 1.00 0.00 C ATOM 279 O THR A 23 -10.129 -3.305 0.354 1.00 0.00 O ATOM 280 CB THR A 23 -8.182 -4.438 2.196 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.534 -4.902 2.293 1.00 0.00 O ATOM 282 CG2 THR A 23 -7.971 -3.272 3.151 1.00 0.00 C ATOM 0 H THR A 23 -6.171 -3.050 1.495 1.00 0.00 H new ATOM 0 HA THR A 23 -7.897 -4.905 0.109 1.00 0.00 H new ATOM 0 HB THR A 23 -7.501 -5.242 2.474 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.012 -4.694 1.463 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.196 -3.590 4.169 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.935 -2.939 3.096 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.631 -2.450 2.873 1.00 0.00 H new ATOM 290 N ARG A 24 -8.483 -1.880 -0.214 1.00 0.00 N ATOM 291 CA ARG A 24 -9.394 -0.849 -0.697 1.00 0.00 C ATOM 292 C ARG A 24 -8.931 -0.302 -2.044 1.00 0.00 C ATOM 293 O ARG A 24 -7.760 0.033 -2.222 1.00 0.00 O ATOM 294 CB ARG A 24 -9.494 0.290 0.320 1.00 0.00 C ATOM 295 CG ARG A 24 -10.284 -0.075 1.566 1.00 0.00 C ATOM 296 CD ARG A 24 -11.777 0.121 1.357 1.00 0.00 C ATOM 297 NE ARG A 24 -12.424 -1.090 0.861 1.00 0.00 N ATOM 298 CZ ARG A 24 -12.854 -2.069 1.649 1.00 0.00 C ATOM 299 NH1 ARG A 24 -12.707 -1.979 2.964 1.00 0.00 N ATOM 300 NH2 ARG A 24 -13.433 -3.141 1.123 1.00 0.00 N ATOM 0 H ARG A 24 -7.495 -1.638 -0.286 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.378 -1.300 -0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.489 0.594 0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.961 1.152 -0.157 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.086 -1.113 1.832 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.949 0.538 2.403 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.239 0.419 2.298 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.940 0.935 0.650 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.553 -1.190 -0.146 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.263 -1.157 3.372 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.038 -2.732 3.567 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.548 -3.214 0.112 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.763 -3.892 1.730 1.00 0.00 H new ATOM 314 N LYS A 25 -9.858 -0.216 -2.992 1.00 0.00 N ATOM 315 CA LYS A 25 -9.548 0.290 -4.324 1.00 0.00 C ATOM 316 C LYS A 25 -9.249 1.785 -4.282 1.00 0.00 C ATOM 317 O LYS A 25 -8.394 2.278 -5.017 1.00 0.00 O ATOM 318 CB LYS A 25 -10.711 0.018 -5.279 1.00 0.00 C ATOM 319 CG LYS A 25 -10.493 0.571 -6.677 1.00 0.00 C ATOM 320 CD LYS A 25 -11.811 0.857 -7.376 1.00 0.00 C ATOM 321 CE LYS A 25 -12.466 -0.421 -7.875 1.00 0.00 C ATOM 322 NZ LYS A 25 -11.844 -0.907 -9.138 1.00 0.00 N ATOM 0 H LYS A 25 -10.832 -0.491 -2.862 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.661 -0.230 -4.685 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.872 -1.058 -5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.620 0.452 -4.863 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.905 1.487 -6.619 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.916 -0.142 -7.265 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.485 1.368 -6.689 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.640 1.531 -8.215 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.385 -1.193 -7.110 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.529 -0.244 -8.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.579 -1.307 -9.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.379 -0.114 -9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.139 -1.640 -8.918 1.00 0.00 H new ATOM 336 N SER A 26 -9.960 2.502 -3.416 1.00 0.00 N ATOM 337 CA SER A 26 -9.772 3.941 -3.280 1.00 0.00 C ATOM 338 C SER A 26 -8.467 4.253 -2.555 1.00 0.00 C ATOM 339 O SER A 26 -7.739 5.174 -2.928 1.00 0.00 O ATOM 340 CB SER A 26 -10.949 4.561 -2.524 1.00 0.00 C ATOM 341 OG SER A 26 -11.081 3.995 -1.232 1.00 0.00 O ATOM 0 H SER A 26 -10.671 2.109 -2.799 1.00 0.00 H new ATOM 0 HA SER A 26 -9.723 4.372 -4.280 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.804 5.638 -2.439 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.869 4.407 -3.088 1.00 0.00 H new ATOM 0 HG SER A 26 -11.839 4.409 -0.769 1.00 0.00 H new ATOM 347 N THR A 27 -8.176 3.479 -1.514 1.00 0.00 N ATOM 348 CA THR A 27 -6.960 3.671 -0.734 1.00 0.00 C ATOM 349 C THR A 27 -5.719 3.546 -1.611 1.00 0.00 C ATOM 350 O THR A 27 -4.834 4.402 -1.578 1.00 0.00 O ATOM 351 CB THR A 27 -6.865 2.655 0.419 1.00 0.00 C ATOM 352 OG1 THR A 27 -7.963 2.832 1.320 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.553 2.813 1.173 1.00 0.00 C ATOM 0 H THR A 27 -8.767 2.713 -1.192 1.00 0.00 H new ATOM 0 HA THR A 27 -7.007 4.677 -0.318 1.00 0.00 H new ATOM 0 HB THR A 27 -6.903 1.652 -0.006 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.896 2.181 2.049 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.509 2.085 1.983 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.719 2.648 0.491 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.490 3.820 1.586 1.00 0.00 H new ATOM 361 N LEU A 28 -5.660 2.474 -2.394 1.00 0.00 N ATOM 362 CA LEU A 28 -4.527 2.237 -3.282 1.00 0.00 C ATOM 363 C LEU A 28 -4.328 3.409 -4.237 1.00 0.00 C ATOM 364 O LEU A 28 -3.250 4.000 -4.295 1.00 0.00 O ATOM 365 CB LEU A 28 -4.737 0.947 -4.076 1.00 0.00 C ATOM 366 CG LEU A 28 -3.959 0.831 -5.387 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.462 0.874 -5.125 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.338 -0.447 -6.121 1.00 0.00 C ATOM 0 H LEU A 28 -6.383 1.756 -2.432 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.632 2.137 -2.668 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.465 0.104 -3.440 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.800 0.850 -4.298 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.221 1.680 -6.019 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.925 0.790 -6.070 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.204 1.817 -4.643 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.183 0.046 -4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.775 -0.513 -7.052 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.106 -1.309 -5.495 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.405 -0.436 -6.343 1.00 0.00 H new ATOM 380 N SER A 29 -5.376 3.741 -4.984 1.00 0.00 N ATOM 381 CA SER A 29 -5.317 4.842 -5.938 1.00 0.00 C ATOM 382 C SER A 29 -4.604 6.048 -5.333 1.00 0.00 C ATOM 383 O SER A 29 -3.914 6.790 -6.032 1.00 0.00 O ATOM 384 CB SER A 29 -6.727 5.238 -6.381 1.00 0.00 C ATOM 385 OG SER A 29 -7.379 4.160 -7.029 1.00 0.00 O ATOM 0 H SER A 29 -6.276 3.263 -4.947 1.00 0.00 H new ATOM 0 HA SER A 29 -4.752 4.506 -6.807 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.309 5.551 -5.515 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.673 6.093 -7.055 1.00 0.00 H new ATOM 0 HG SER A 29 -7.730 3.539 -6.357 1.00 0.00 H new ATOM 391 N MET A 30 -4.777 6.236 -4.029 1.00 0.00 N ATOM 392 CA MET A 30 -4.150 7.351 -3.329 1.00 0.00 C ATOM 393 C MET A 30 -2.676 7.064 -3.060 1.00 0.00 C ATOM 394 O MET A 30 -1.850 7.977 -3.036 1.00 0.00 O ATOM 395 CB MET A 30 -4.876 7.626 -2.011 1.00 0.00 C ATOM 396 CG MET A 30 -6.274 8.194 -2.194 1.00 0.00 C ATOM 397 SD MET A 30 -6.982 8.809 -0.654 1.00 0.00 S ATOM 398 CE MET A 30 -7.464 7.274 0.133 1.00 0.00 C ATOM 0 H MET A 30 -5.346 5.631 -3.436 1.00 0.00 H new ATOM 0 HA MET A 30 -4.220 8.233 -3.966 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.941 6.699 -1.441 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.284 8.323 -1.418 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.240 9.004 -2.923 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.924 7.422 -2.605 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.132 7.487 0.967 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.977 6.640 -0.590 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.576 6.760 0.501 1.00 0.00 H new ATOM 408 N HIS A 31 -2.352 5.790 -2.859 1.00 0.00 N ATOM 409 CA HIS A 31 -0.977 5.384 -2.592 1.00 0.00 C ATOM 410 C HIS A 31 -0.131 5.466 -3.859 1.00 0.00 C ATOM 411 O HIS A 31 0.991 5.971 -3.835 1.00 0.00 O ATOM 412 CB HIS A 31 -0.943 3.961 -2.033 1.00 0.00 C ATOM 413 CG HIS A 31 0.329 3.229 -2.335 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.497 3.430 -1.630 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.611 2.293 -3.270 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.444 2.649 -2.120 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.932 1.948 -3.116 1.00 0.00 N ATOM 0 H HIS A 31 -3.023 5.022 -2.876 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.559 6.067 -1.852 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.082 4.000 -0.953 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.782 3.399 -2.442 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.075 1.892 -4.001 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.463 2.593 -1.766 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.435 1.262 -3.679 1.00 0.00 H new ATOM 425 N GLN A 32 -0.677 4.966 -4.963 1.00 0.00 N ATOM 426 CA GLN A 32 0.029 4.982 -6.238 1.00 0.00 C ATOM 427 C GLN A 32 0.524 6.386 -6.569 1.00 0.00 C ATOM 428 O GLN A 32 1.484 6.556 -7.321 1.00 0.00 O ATOM 429 CB GLN A 32 -0.882 4.473 -7.356 1.00 0.00 C ATOM 430 CG GLN A 32 -1.433 3.079 -7.105 1.00 0.00 C ATOM 431 CD GLN A 32 -2.159 2.512 -8.309 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.486 2.517 -8.257 1.00 0.00 O flip ATOM 433 NE2 GLN A 32 -1.535 2.075 -9.276 1.00 0.00 N flip ATOM 0 H GLN A 32 -1.605 4.545 -5.000 1.00 0.00 H new ATOM 0 HA GLN A 32 0.893 4.322 -6.154 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.714 5.167 -7.479 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.326 4.472 -8.294 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.615 2.413 -6.832 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.115 3.110 -6.256 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.515 2.090 -9.274 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.038 1.697 -10.079 1.00 0.00 H new ATOM 442 N LYS A 33 -0.137 7.389 -6.003 1.00 0.00 N ATOM 443 CA LYS A 33 0.235 8.780 -6.236 1.00 0.00 C ATOM 444 C LYS A 33 1.670 9.041 -5.789 1.00 0.00 C ATOM 445 O LYS A 33 2.338 9.936 -6.308 1.00 0.00 O ATOM 446 CB LYS A 33 -0.720 9.716 -5.493 1.00 0.00 C ATOM 447 CG LYS A 33 -2.100 9.801 -6.122 1.00 0.00 C ATOM 448 CD LYS A 33 -2.823 11.074 -5.713 1.00 0.00 C ATOM 449 CE LYS A 33 -4.332 10.884 -5.717 1.00 0.00 C ATOM 450 NZ LYS A 33 -5.037 12.035 -5.088 1.00 0.00 N ATOM 0 H LYS A 33 -0.934 7.265 -5.379 1.00 0.00 H new ATOM 0 HA LYS A 33 0.165 8.975 -7.306 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.820 9.376 -4.462 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.283 10.714 -5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.009 9.766 -7.208 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.690 8.935 -5.824 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.496 11.376 -4.718 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.555 11.881 -6.395 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.680 10.761 -6.743 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.584 9.968 -5.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.063 11.868 -5.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.724 12.137 -4.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.817 12.906 -5.613 1.00 0.00 H new ATOM 464 N ILE A 34 2.137 8.254 -4.826 1.00 0.00 N ATOM 465 CA ILE A 34 3.494 8.400 -4.312 1.00 0.00 C ATOM 466 C ILE A 34 4.525 8.019 -5.368 1.00 0.00 C ATOM 467 O ILE A 34 5.664 8.487 -5.336 1.00 0.00 O ATOM 468 CB ILE A 34 3.716 7.534 -3.058 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.010 6.086 -3.457 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.501 7.602 -2.145 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.278 5.177 -2.277 1.00 0.00 C ATOM 0 H ILE A 34 1.597 7.509 -4.386 1.00 0.00 H new ATOM 0 HA ILE A 34 3.620 9.450 -4.046 1.00 0.00 H new ATOM 0 HB ILE A 34 4.577 7.923 -2.514 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.164 5.694 -4.022 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.873 6.069 -4.122 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.673 6.985 -1.263 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.334 8.634 -1.838 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.624 7.236 -2.679 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.478 4.167 -2.634 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.142 5.544 -1.724 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.407 5.164 -1.622 1.00 0.00 H new ATOM 483 N HIS A 35 4.119 7.169 -6.306 1.00 0.00 N ATOM 484 CA HIS A 35 5.008 6.727 -7.375 1.00 0.00 C ATOM 485 C HIS A 35 5.037 7.744 -8.512 1.00 0.00 C ATOM 486 O HIS A 35 6.075 7.962 -9.137 1.00 0.00 O ATOM 487 CB HIS A 35 4.563 5.364 -7.906 1.00 0.00 C ATOM 488 CG HIS A 35 4.752 4.248 -6.925 1.00 0.00 C ATOM 489 ND1 HIS A 35 5.992 3.832 -6.488 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.850 3.462 -6.293 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.844 2.837 -5.632 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.553 2.593 -5.496 1.00 0.00 N ATOM 0 H HIS A 35 3.180 6.772 -6.348 1.00 0.00 H new ATOM 0 HA HIS A 35 6.014 6.638 -6.964 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.510 5.418 -8.184 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.122 5.137 -8.814 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.776 3.509 -6.396 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.643 2.312 -5.129 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.145 1.876 -4.896 1.00 0.00 H new