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 17:sc= -1.78 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.883 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -7.07! C(o=-18!,f=-21!) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -8.71! C(o=-19!,f=-18!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00189 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= 0.643 (180deg=-0.427) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 91:sc= 0.158 USER MOD Single : A 30 MET CE :methyl -172:sc= 0 (180deg=-0.0087) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.307 -5.299 -4.439 1.00 0.00 N ATOM 134 CA PHE A 13 -5.643 -4.451 -5.423 1.00 0.00 C ATOM 135 C PHE A 13 -4.194 -4.186 -5.023 1.00 0.00 C ATOM 136 O PHE A 13 -3.927 -3.578 -3.988 1.00 0.00 O ATOM 137 CB PHE A 13 -6.392 -3.126 -5.574 1.00 0.00 C ATOM 138 CG PHE A 13 -7.847 -3.294 -5.910 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.768 -3.599 -4.921 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.292 -3.148 -7.214 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.107 -3.755 -5.227 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.630 -3.303 -7.526 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.538 -3.606 -6.531 1.00 0.00 C ATOM 0 HA PHE A 13 -5.648 -4.974 -6.379 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.305 -2.561 -4.646 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.913 -2.534 -6.354 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.436 -3.716 -3.900 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.586 -2.910 -7.996 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.815 -3.993 -4.447 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.964 -3.187 -8.546 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.584 -3.726 -6.772 1.00 0.00 H new ATOM 153 N GLU A 14 -3.264 -4.649 -5.853 1.00 0.00 N ATOM 154 CA GLU A 14 -1.843 -4.463 -5.585 1.00 0.00 C ATOM 155 C GLU A 14 -1.277 -3.317 -6.419 1.00 0.00 C ATOM 156 O GLU A 14 -1.730 -3.064 -7.535 1.00 0.00 O ATOM 157 CB GLU A 14 -1.073 -5.752 -5.882 1.00 0.00 C ATOM 158 CG GLU A 14 0.360 -5.735 -5.377 1.00 0.00 C ATOM 159 CD GLU A 14 1.110 -7.011 -5.706 1.00 0.00 C ATOM 160 OE1 GLU A 14 1.546 -7.159 -6.868 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.262 -7.860 -4.804 1.00 0.00 O ATOM 0 H GLU A 14 -3.469 -5.155 -6.715 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.728 -4.213 -4.530 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.599 -6.592 -5.429 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.068 -5.922 -6.959 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.885 -4.886 -5.815 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.359 -5.587 -4.297 1.00 0.00 H new ATOM 168 N CYS A 15 -0.285 -2.626 -5.867 1.00 0.00 N ATOM 169 CA CYS A 15 0.343 -1.506 -6.557 1.00 0.00 C ATOM 170 C CYS A 15 1.316 -2.000 -7.624 1.00 0.00 C ATOM 171 O CYS A 15 2.279 -2.706 -7.323 1.00 0.00 O ATOM 172 CB CYS A 15 1.077 -0.610 -5.557 1.00 0.00 C ATOM 173 SG CYS A 15 1.771 0.907 -6.287 1.00 0.00 S ATOM 0 H CYS A 15 0.101 -2.822 -4.944 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.441 -0.927 -7.046 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.388 -0.334 -4.759 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.884 -1.181 -5.098 1.00 0.00 H new ATOM 0 HG CYS A 15 1.216 1.126 -7.442 1.00 0.00 H new ATOM 178 N THR A 16 1.058 -1.623 -8.872 1.00 0.00 N ATOM 179 CA THR A 16 1.910 -2.028 -9.984 1.00 0.00 C ATOM 180 C THR A 16 3.286 -1.380 -9.887 1.00 0.00 C ATOM 181 O THR A 16 4.216 -1.770 -10.592 1.00 0.00 O ATOM 182 CB THR A 16 1.276 -1.660 -11.339 1.00 0.00 C ATOM 183 OG1 THR A 16 -0.140 -1.868 -11.291 1.00 0.00 O ATOM 184 CG2 THR A 16 1.878 -2.493 -12.461 1.00 0.00 C ATOM 0 H THR A 16 0.266 -1.038 -9.139 1.00 0.00 H new ATOM 0 HA THR A 16 2.017 -3.111 -9.923 1.00 0.00 H new ATOM 0 HB THR A 16 1.481 -0.608 -11.537 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.535 -1.630 -12.156 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.415 -2.216 -13.408 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.951 -2.310 -12.514 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.699 -3.550 -12.265 1.00 0.00 H new ATOM 192 N GLU A 17 3.408 -0.390 -9.008 1.00 0.00 N ATOM 193 CA GLU A 17 4.673 0.312 -8.820 1.00 0.00 C ATOM 194 C GLU A 17 5.603 -0.480 -7.905 1.00 0.00 C ATOM 195 O GLU A 17 6.667 -0.934 -8.326 1.00 0.00 O ATOM 196 CB GLU A 17 4.427 1.704 -8.235 1.00 0.00 C ATOM 197 CG GLU A 17 3.374 2.503 -8.985 1.00 0.00 C ATOM 198 CD GLU A 17 3.892 3.067 -10.293 1.00 0.00 C ATOM 199 OE1 GLU A 17 4.757 2.419 -10.919 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.432 4.158 -10.691 1.00 0.00 O ATOM 0 H GLU A 17 2.648 -0.056 -8.416 1.00 0.00 H new ATOM 0 HA GLU A 17 5.151 0.415 -9.794 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.120 1.602 -7.194 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.364 2.261 -8.238 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.513 1.865 -9.184 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.026 3.320 -8.354 1.00 0.00 H new ATOM 207 N CYS A 18 5.194 -0.640 -6.651 1.00 0.00 N ATOM 208 CA CYS A 18 5.990 -1.375 -5.675 1.00 0.00 C ATOM 209 C CYS A 18 5.443 -2.786 -5.480 1.00 0.00 C ATOM 210 O CYS A 18 6.197 -3.757 -5.453 1.00 0.00 O ATOM 211 CB CYS A 18 6.006 -0.633 -4.337 1.00 0.00 C ATOM 212 SG CYS A 18 4.355 -0.353 -3.621 1.00 0.00 S ATOM 0 H CYS A 18 4.316 -0.271 -6.287 1.00 0.00 H new ATOM 0 HA CYS A 18 7.009 -1.448 -6.055 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.607 -1.201 -3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.499 0.330 -4.474 1.00 0.00 H new ATOM 0 HG CYS A 18 4.473 0.279 -2.491 1.00 0.00 H new ATOM 217 N GLY A 19 4.124 -2.890 -5.344 1.00 0.00 N ATOM 218 CA GLY A 19 3.499 -4.186 -5.153 1.00 0.00 C ATOM 219 C GLY A 19 2.705 -4.262 -3.864 1.00 0.00 C ATOM 220 O GLY A 19 2.367 -5.350 -3.397 1.00 0.00 O ATOM 0 H GLY A 19 3.478 -2.101 -5.363 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.840 -4.396 -5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.267 -4.959 -5.149 1.00 0.00 H new ATOM 224 N LYS A 20 2.407 -3.103 -3.285 1.00 0.00 N ATOM 225 CA LYS A 20 1.648 -3.042 -2.041 1.00 0.00 C ATOM 226 C LYS A 20 0.195 -3.446 -2.270 1.00 0.00 C ATOM 227 O LYS A 20 -0.482 -2.898 -3.140 1.00 0.00 O ATOM 228 CB LYS A 20 1.709 -1.631 -1.452 1.00 0.00 C ATOM 229 CG LYS A 20 1.652 -1.602 0.065 1.00 0.00 C ATOM 230 CD LYS A 20 2.421 -0.420 0.630 1.00 0.00 C ATOM 231 CE LYS A 20 1.525 0.797 0.803 1.00 0.00 C ATOM 232 NZ LYS A 20 2.000 1.686 1.899 1.00 0.00 N ATOM 0 H LYS A 20 2.680 -2.193 -3.658 1.00 0.00 H new ATOM 0 HA LYS A 20 2.095 -3.743 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.629 -1.148 -1.782 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.881 -1.044 -1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.613 -1.550 0.390 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.064 -2.529 0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.855 -0.693 1.592 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.249 -0.172 -0.034 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.491 1.358 -0.131 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.507 0.471 1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.362 2.503 1.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.008 1.158 2.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.962 2.018 1.684 1.00 0.00 H new ATOM 246 N ALA A 21 -0.279 -4.406 -1.483 1.00 0.00 N ATOM 247 CA ALA A 21 -1.652 -4.880 -1.597 1.00 0.00 C ATOM 248 C ALA A 21 -2.580 -4.106 -0.667 1.00 0.00 C ATOM 249 O ALA A 21 -2.279 -3.920 0.512 1.00 0.00 O ATOM 250 CB ALA A 21 -1.723 -6.370 -1.296 1.00 0.00 C ATOM 0 H ALA A 21 0.269 -4.871 -0.759 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.984 -4.711 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.755 -6.710 -1.385 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.099 -6.914 -2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.366 -6.554 -0.283 1.00 0.00 H new ATOM 256 N PHE A 22 -3.708 -3.656 -1.205 1.00 0.00 N ATOM 257 CA PHE A 22 -4.679 -2.899 -0.423 1.00 0.00 C ATOM 258 C PHE A 22 -6.062 -3.539 -0.508 1.00 0.00 C ATOM 259 O PHE A 22 -6.486 -3.991 -1.572 1.00 0.00 O ATOM 260 CB PHE A 22 -4.743 -1.451 -0.912 1.00 0.00 C ATOM 261 CG PHE A 22 -3.395 -0.805 -1.052 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.605 -1.054 -2.163 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.917 0.050 -0.073 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.363 -0.461 -2.294 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.676 0.646 -0.198 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.898 0.390 -1.311 1.00 0.00 C ATOM 0 H PHE A 22 -3.973 -3.802 -2.179 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.357 -2.908 0.618 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.252 -1.424 -1.876 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.346 -0.867 -0.216 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.964 -1.719 -2.935 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.521 0.254 0.799 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.757 -0.663 -3.165 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.315 1.311 0.573 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.072 0.855 -1.412 1.00 0.00 H new ATOM 276 N THR A 23 -6.763 -3.573 0.622 1.00 0.00 N ATOM 277 CA THR A 23 -8.096 -4.158 0.676 1.00 0.00 C ATOM 278 C THR A 23 -9.136 -3.214 0.082 1.00 0.00 C ATOM 279 O THR A 23 -10.298 -3.582 -0.087 1.00 0.00 O ATOM 280 CB THR A 23 -8.500 -4.502 2.123 1.00 0.00 C ATOM 281 OG1 THR A 23 -7.510 -5.347 2.719 1.00 0.00 O ATOM 282 CG2 THR A 23 -9.853 -5.196 2.156 1.00 0.00 C ATOM 0 H THR A 23 -6.429 -3.202 1.511 1.00 0.00 H new ATOM 0 HA THR A 23 -8.063 -5.075 0.087 1.00 0.00 H new ATOM 0 HB THR A 23 -8.572 -3.573 2.688 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.773 -5.560 3.639 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.117 -5.429 3.187 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.610 -4.539 1.727 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.803 -6.118 1.577 1.00 0.00 H new ATOM 290 N ARG A 24 -8.709 -1.995 -0.233 1.00 0.00 N ATOM 291 CA ARG A 24 -9.604 -0.997 -0.808 1.00 0.00 C ATOM 292 C ARG A 24 -9.023 -0.425 -2.097 1.00 0.00 C ATOM 293 O ARG A 24 -7.809 -0.265 -2.227 1.00 0.00 O ATOM 294 CB ARG A 24 -9.857 0.130 0.195 1.00 0.00 C ATOM 295 CG ARG A 24 -11.056 -0.115 1.097 1.00 0.00 C ATOM 296 CD ARG A 24 -10.888 0.569 2.445 1.00 0.00 C ATOM 297 NE ARG A 24 -11.772 0.003 3.460 1.00 0.00 N ATOM 298 CZ ARG A 24 -11.570 0.135 4.767 1.00 0.00 C ATOM 299 NH1 ARG A 24 -10.520 0.810 5.214 1.00 0.00 N ATOM 300 NH2 ARG A 24 -12.420 -0.410 5.628 1.00 0.00 N ATOM 0 H ARG A 24 -7.750 -1.675 -0.100 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.550 -1.485 -1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.969 0.261 0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.007 1.062 -0.349 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.960 0.253 0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.188 -1.187 1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.853 0.475 2.773 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.093 1.634 2.339 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.589 -0.522 3.149 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.865 1.230 4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.367 0.910 6.218 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.228 -0.930 5.287 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.265 -0.309 6.631 1.00 0.00 H new ATOM 314 N LYS A 25 -9.898 -0.118 -3.049 1.00 0.00 N ATOM 315 CA LYS A 25 -9.473 0.437 -4.329 1.00 0.00 C ATOM 316 C LYS A 25 -9.193 1.932 -4.207 1.00 0.00 C ATOM 317 O LYS A 25 -8.436 2.497 -4.995 1.00 0.00 O ATOM 318 CB LYS A 25 -10.544 0.193 -5.394 1.00 0.00 C ATOM 319 CG LYS A 25 -10.121 0.619 -6.790 1.00 0.00 C ATOM 320 CD LYS A 25 -11.323 0.939 -7.663 1.00 0.00 C ATOM 321 CE LYS A 25 -11.822 -0.295 -8.399 1.00 0.00 C ATOM 322 NZ LYS A 25 -12.642 -1.172 -7.518 1.00 0.00 N ATOM 0 H LYS A 25 -10.906 -0.244 -2.958 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.552 -0.064 -4.627 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.796 -0.867 -5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.450 0.733 -5.117 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.475 1.494 -6.724 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.536 -0.176 -7.252 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.125 1.345 -7.046 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.055 1.711 -8.385 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.415 0.011 -9.261 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.971 -0.858 -8.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.403 -1.610 -8.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.040 -1.915 -7.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.057 -0.604 -6.752 1.00 0.00 H new ATOM 336 N SER A 26 -9.809 2.566 -3.214 1.00 0.00 N ATOM 337 CA SER A 26 -9.628 3.995 -2.991 1.00 0.00 C ATOM 338 C SER A 26 -8.297 4.273 -2.298 1.00 0.00 C ATOM 339 O SER A 26 -7.533 5.141 -2.719 1.00 0.00 O ATOM 340 CB SER A 26 -10.779 4.552 -2.151 1.00 0.00 C ATOM 341 OG SER A 26 -12.028 4.315 -2.777 1.00 0.00 O ATOM 0 H SER A 26 -10.438 2.112 -2.551 1.00 0.00 H new ATOM 0 HA SER A 26 -9.623 4.491 -3.962 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.770 4.090 -1.164 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.640 5.623 -2.003 1.00 0.00 H new ATOM 0 HG SER A 26 -12.747 4.679 -2.220 1.00 0.00 H new ATOM 347 N THR A 27 -8.027 3.528 -1.230 1.00 0.00 N ATOM 348 CA THR A 27 -6.790 3.693 -0.477 1.00 0.00 C ATOM 349 C THR A 27 -5.571 3.523 -1.376 1.00 0.00 C ATOM 350 O THR A 27 -4.624 4.307 -1.310 1.00 0.00 O ATOM 351 CB THR A 27 -6.701 2.685 0.685 1.00 0.00 C ATOM 352 OG1 THR A 27 -7.631 3.041 1.714 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.293 2.642 1.258 1.00 0.00 C ATOM 0 H THR A 27 -8.648 2.805 -0.868 1.00 0.00 H new ATOM 0 HA THR A 27 -6.800 4.705 -0.071 1.00 0.00 H new ATOM 0 HB THR A 27 -6.948 1.696 0.299 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.570 2.395 2.448 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.255 1.923 2.077 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.592 2.342 0.479 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.021 3.630 1.629 1.00 0.00 H new ATOM 361 N LEU A 28 -5.602 2.495 -2.218 1.00 0.00 N ATOM 362 CA LEU A 28 -4.498 2.223 -3.133 1.00 0.00 C ATOM 363 C LEU A 28 -4.336 3.354 -4.143 1.00 0.00 C ATOM 364 O LEU A 28 -3.247 3.903 -4.305 1.00 0.00 O ATOM 365 CB LEU A 28 -4.732 0.900 -3.864 1.00 0.00 C ATOM 366 CG LEU A 28 -4.069 0.766 -5.236 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.555 0.750 -5.099 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.556 -0.491 -5.943 1.00 0.00 C ATOM 0 H LEU A 28 -6.378 1.837 -2.286 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.582 2.151 -2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.375 0.089 -3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.806 0.760 -3.986 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.349 1.630 -5.839 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.101 0.654 -6.085 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.222 1.678 -4.635 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.255 -0.094 -4.478 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.074 -0.570 -6.917 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.307 -1.366 -5.343 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.637 -0.438 -6.076 1.00 0.00 H new ATOM 380 N SER A 29 -5.428 3.699 -4.817 1.00 0.00 N ATOM 381 CA SER A 29 -5.407 4.765 -5.813 1.00 0.00 C ATOM 382 C SER A 29 -4.653 5.983 -5.289 1.00 0.00 C ATOM 383 O SER A 29 -3.994 6.693 -6.048 1.00 0.00 O ATOM 384 CB SER A 29 -6.834 5.161 -6.197 1.00 0.00 C ATOM 385 OG SER A 29 -7.345 4.309 -7.208 1.00 0.00 O ATOM 0 H SER A 29 -6.338 3.256 -4.692 1.00 0.00 H new ATOM 0 HA SER A 29 -4.890 4.392 -6.697 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.477 5.114 -5.318 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.847 6.193 -6.546 1.00 0.00 H new ATOM 0 HG SER A 29 -7.801 3.547 -6.794 1.00 0.00 H new ATOM 391 N MET A 30 -4.755 6.218 -3.985 1.00 0.00 N ATOM 392 CA MET A 30 -4.082 7.350 -3.358 1.00 0.00 C ATOM 393 C MET A 30 -2.610 7.037 -3.108 1.00 0.00 C ATOM 394 O MET A 30 -1.762 7.929 -3.135 1.00 0.00 O ATOM 395 CB MET A 30 -4.768 7.713 -2.040 1.00 0.00 C ATOM 396 CG MET A 30 -6.141 8.340 -2.222 1.00 0.00 C ATOM 397 SD MET A 30 -6.800 9.025 -0.690 1.00 0.00 S ATOM 398 CE MET A 30 -8.086 7.836 -0.313 1.00 0.00 C ATOM 0 H MET A 30 -5.297 5.640 -3.342 1.00 0.00 H new ATOM 0 HA MET A 30 -4.145 8.199 -4.038 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.866 6.814 -1.431 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.132 8.405 -1.487 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.079 9.129 -2.971 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.831 7.589 -2.606 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.679 8.196 0.528 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.730 7.708 -1.183 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.632 6.879 -0.054 1.00 0.00 H new ATOM 408 N HIS A 31 -2.313 5.764 -2.865 1.00 0.00 N ATOM 409 CA HIS A 31 -0.943 5.333 -2.611 1.00 0.00 C ATOM 410 C HIS A 31 -0.119 5.358 -3.895 1.00 0.00 C ATOM 411 O HIS A 31 1.039 5.776 -3.892 1.00 0.00 O ATOM 412 CB HIS A 31 -0.930 3.927 -2.011 1.00 0.00 C ATOM 413 CG HIS A 31 0.325 3.164 -2.299 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.447 3.231 -1.500 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.632 2.311 -3.304 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.390 2.455 -2.003 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.920 1.884 -3.098 1.00 0.00 N ATOM 0 H HIS A 31 -3.003 5.013 -2.839 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.497 6.027 -1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.061 4.001 -0.931 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.782 3.368 -2.398 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.016 2.020 -4.117 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.377 2.312 -1.590 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.431 1.232 -3.693 1.00 0.00 H new ATOM 425 N GLN A 32 -0.723 4.907 -4.989 1.00 0.00 N ATOM 426 CA GLN A 32 -0.044 4.876 -6.279 1.00 0.00 C ATOM 427 C GLN A 32 0.469 6.261 -6.657 1.00 0.00 C ATOM 428 O GLN A 32 1.305 6.404 -7.550 1.00 0.00 O ATOM 429 CB GLN A 32 -0.988 4.355 -7.364 1.00 0.00 C ATOM 430 CG GLN A 32 -1.284 2.869 -7.251 1.00 0.00 C ATOM 431 CD GLN A 32 -1.854 2.288 -8.530 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.176 1.552 -9.247 1.00 0.00 O ATOM 433 NE2 GLN A 32 -3.107 2.616 -8.823 1.00 0.00 N ATOM 0 H GLN A 32 -1.681 4.558 -5.008 1.00 0.00 H new ATOM 0 HA GLN A 32 0.809 4.203 -6.196 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.926 4.908 -7.314 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.550 4.556 -8.342 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.368 2.339 -6.993 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.989 2.704 -6.436 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.633 3.229 -8.200 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.544 2.255 -9.671 1.00 0.00 H new ATOM 442 N LYS A 33 -0.036 7.281 -5.972 1.00 0.00 N ATOM 443 CA LYS A 33 0.371 8.657 -6.234 1.00 0.00 C ATOM 444 C LYS A 33 1.795 8.905 -5.745 1.00 0.00 C ATOM 445 O LYS A 33 2.411 9.915 -6.087 1.00 0.00 O ATOM 446 CB LYS A 33 -0.591 9.634 -5.554 1.00 0.00 C ATOM 447 CG LYS A 33 -1.936 9.745 -6.250 1.00 0.00 C ATOM 448 CD LYS A 33 -2.624 11.060 -5.925 1.00 0.00 C ATOM 449 CE LYS A 33 -4.121 10.985 -6.183 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.797 12.284 -5.912 1.00 0.00 N ATOM 0 H LYS A 33 -0.729 7.181 -5.230 1.00 0.00 H new ATOM 0 HA LYS A 33 0.342 8.820 -7.311 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.750 9.317 -4.523 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.128 10.620 -5.516 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.797 9.663 -7.328 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.574 8.915 -5.946 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.446 11.316 -4.881 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.189 11.858 -6.527 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.297 10.693 -7.218 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.559 10.210 -5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.816 12.191 -6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.651 12.550 -4.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.397 13.019 -6.529 1.00 0.00 H new ATOM 464 N ILE A 34 2.311 7.978 -4.945 1.00 0.00 N ATOM 465 CA ILE A 34 3.662 8.097 -4.412 1.00 0.00 C ATOM 466 C ILE A 34 4.703 7.731 -5.466 1.00 0.00 C ATOM 467 O ILE A 34 5.898 7.965 -5.281 1.00 0.00 O ATOM 468 CB ILE A 34 3.861 7.198 -3.177 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.064 5.743 -3.605 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.671 7.319 -2.237 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.301 4.800 -2.447 1.00 0.00 C ATOM 0 H ILE A 34 1.814 7.137 -4.652 1.00 0.00 H new ATOM 0 HA ILE A 34 3.795 9.138 -4.119 1.00 0.00 H new ATOM 0 HB ILE A 34 4.754 7.528 -2.646 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.187 5.410 -4.160 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.913 5.688 -4.287 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.826 6.678 -1.369 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.569 8.354 -1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.764 7.012 -2.757 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.436 3.787 -2.825 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.195 5.108 -1.904 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.443 4.825 -1.776 1.00 0.00 H new ATOM 483 N HIS A 35 4.240 7.158 -6.572 1.00 0.00 N ATOM 484 CA HIS A 35 5.131 6.763 -7.658 1.00 0.00 C ATOM 485 C HIS A 35 4.958 7.680 -8.864 1.00 0.00 C ATOM 486 O HIS A 35 5.885 7.869 -9.653 1.00 0.00 O ATOM 487 CB HIS A 35 4.863 5.313 -8.062 1.00 0.00 C ATOM 488 CG HIS A 35 4.924 4.350 -6.917 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.937 3.737 -6.223 1.00 0.00 N flip ATOM 490 CD2 HIS A 35 6.109 3.918 -6.359 1.00 0.00 C flip ATOM 491 CE1 HIS A 35 4.537 2.952 -5.269 1.00 0.00 C flip ATOM 492 NE2 HIS A 35 5.848 3.079 -5.372 1.00 0.00 N flip ATOM 0 H HIS A 35 3.254 6.957 -6.740 1.00 0.00 H new ATOM 0 HA HIS A 35 6.158 6.850 -7.303 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.879 5.250 -8.527 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.591 5.014 -8.816 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.096 4.218 -6.679 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.021 2.332 -4.551 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.541 2.609 -4.789 1.00 0.00 H new