USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 20:sc= -0.713 USER MOD Set 1.2: A 18 CYS SG : rot -127:sc= -2.5 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.22! C(o=-9.3!,f=-11!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -1.55 K(o=-9.3,f=-11!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.287 X(o=-9.3,f=-9.2) 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 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -3.75! C(o=-5.3!,f=-3.8!) USER MOD Single : A 33 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00872) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.110 11.874 -3.828 1.00 0.00 N ATOM 139 CA PHE A 13 3.767 10.584 -3.999 1.00 0.00 C ATOM 140 C PHE A 13 3.265 9.577 -2.967 1.00 0.00 C ATOM 141 O PHE A 13 3.181 9.880 -1.777 1.00 0.00 O ATOM 142 CB PHE A 13 5.284 10.740 -3.880 1.00 0.00 C ATOM 143 CG PHE A 13 5.921 11.349 -5.096 1.00 0.00 C ATOM 144 CD1 PHE A 13 5.347 12.444 -5.720 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.094 10.825 -5.615 1.00 0.00 C ATOM 146 CE1 PHE A 13 5.931 13.008 -6.839 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.683 11.384 -6.734 1.00 0.00 C ATOM 148 CZ PHE A 13 7.100 12.476 -7.347 1.00 0.00 C ATOM 0 HA PHE A 13 3.525 10.210 -4.994 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.511 11.359 -3.012 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.729 9.762 -3.698 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.432 12.862 -5.328 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.553 9.971 -5.140 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.474 13.863 -7.315 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.598 10.967 -7.128 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.558 12.913 -8.222 1.00 0.00 H new ATOM 158 N LYS A 14 2.932 8.378 -3.433 1.00 0.00 N ATOM 159 CA LYS A 14 2.440 7.325 -2.553 1.00 0.00 C ATOM 160 C LYS A 14 2.788 5.947 -3.106 1.00 0.00 C ATOM 161 O LYS A 14 2.500 5.640 -4.263 1.00 0.00 O ATOM 162 CB LYS A 14 0.924 7.448 -2.376 1.00 0.00 C ATOM 163 CG LYS A 14 0.482 8.795 -1.832 1.00 0.00 C ATOM 164 CD LYS A 14 -1.010 9.011 -2.020 1.00 0.00 C ATOM 165 CE LYS A 14 -1.824 8.107 -1.107 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.224 7.947 -1.589 1.00 0.00 N ATOM 0 H LYS A 14 2.994 8.111 -4.416 1.00 0.00 H new ATOM 0 HA LYS A 14 2.924 7.440 -1.583 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.440 7.277 -3.337 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.581 6.663 -1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.729 8.859 -0.772 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.032 9.590 -2.336 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.256 10.053 -1.816 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.279 8.818 -3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.347 7.129 -1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.832 8.522 -0.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.746 7.324 -0.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.688 8.877 -1.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.218 7.528 -2.541 1.00 0.00 H new ATOM 180 N CYS A 15 3.407 5.119 -2.271 1.00 0.00 N ATOM 181 CA CYS A 15 3.794 3.773 -2.675 1.00 0.00 C ATOM 182 C CYS A 15 2.649 3.073 -3.402 1.00 0.00 C ATOM 183 O CYS A 15 1.533 2.988 -2.889 1.00 0.00 O ATOM 184 CB CYS A 15 4.215 2.952 -1.455 1.00 0.00 C ATOM 185 SG CYS A 15 5.008 1.364 -1.864 1.00 0.00 S ATOM 0 H CYS A 15 3.651 5.357 -1.310 1.00 0.00 H new ATOM 0 HA CYS A 15 4.639 3.855 -3.358 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.903 3.544 -0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.336 2.759 -0.840 1.00 0.00 H new ATOM 0 HG CYS A 15 5.447 1.401 -3.087 1.00 0.00 H new ATOM 190 N VAL A 16 2.933 2.573 -4.601 1.00 0.00 N ATOM 191 CA VAL A 16 1.929 1.880 -5.398 1.00 0.00 C ATOM 192 C VAL A 16 1.720 0.454 -4.900 1.00 0.00 C ATOM 193 O VAL A 16 1.088 -0.361 -5.570 1.00 0.00 O ATOM 194 CB VAL A 16 2.323 1.840 -6.886 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.551 0.965 -7.090 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.160 1.345 -7.732 1.00 0.00 C ATOM 0 H VAL A 16 3.851 2.635 -5.041 1.00 0.00 H new ATOM 0 HA VAL A 16 0.999 2.439 -5.291 1.00 0.00 H new ATOM 0 HB VAL A 16 2.570 2.852 -7.206 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.815 0.949 -8.148 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.384 1.368 -6.514 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.335 -0.049 -6.754 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.456 1.323 -8.781 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.880 0.341 -7.413 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.309 2.016 -7.609 1.00 0.00 H new ATOM 206 N GLU A 17 2.256 0.161 -3.719 1.00 0.00 N ATOM 207 CA GLU A 17 2.128 -1.167 -3.131 1.00 0.00 C ATOM 208 C GLU A 17 1.349 -1.110 -1.821 1.00 0.00 C ATOM 209 O GLU A 17 0.641 -2.052 -1.464 1.00 0.00 O ATOM 210 CB GLU A 17 3.511 -1.777 -2.890 1.00 0.00 C ATOM 211 CG GLU A 17 4.367 -1.859 -4.142 1.00 0.00 C ATOM 212 CD GLU A 17 5.459 -2.907 -4.035 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.124 -4.099 -3.876 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.648 -2.533 -4.110 1.00 0.00 O ATOM 0 H GLU A 17 2.782 0.825 -3.151 1.00 0.00 H new ATOM 0 HA GLU A 17 1.579 -1.795 -3.832 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.035 -1.184 -2.140 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.390 -2.778 -2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.732 -2.088 -4.998 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.820 -0.886 -4.332 1.00 0.00 H new ATOM 221 N CYS A 18 1.487 0.002 -1.106 1.00 0.00 N ATOM 222 CA CYS A 18 0.798 0.184 0.166 1.00 0.00 C ATOM 223 C CYS A 18 0.052 1.515 0.195 1.00 0.00 C ATOM 224 O CYS A 18 -1.011 1.630 0.804 1.00 0.00 O ATOM 225 CB CYS A 18 1.796 0.121 1.324 1.00 0.00 C ATOM 226 SG CYS A 18 2.948 1.531 1.390 1.00 0.00 S ATOM 0 H CYS A 18 2.070 0.791 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 18 0.072 -0.622 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.244 0.072 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.371 -0.801 1.244 1.00 0.00 H new ATOM 0 HG CYS A 18 4.170 1.091 1.441 1.00 0.00 H new ATOM 231 N GLY A 19 0.617 2.519 -0.469 1.00 0.00 N ATOM 232 CA GLY A 19 -0.008 3.828 -0.507 1.00 0.00 C ATOM 233 C GLY A 19 0.646 4.810 0.444 1.00 0.00 C ATOM 234 O GLY A 19 0.007 5.753 0.911 1.00 0.00 O ATOM 0 H GLY A 19 1.496 2.449 -0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.042 4.222 -1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.064 3.731 -0.255 1.00 0.00 H new ATOM 238 N LYS A 20 1.924 4.590 0.734 1.00 0.00 N ATOM 239 CA LYS A 20 2.666 5.462 1.636 1.00 0.00 C ATOM 240 C LYS A 20 2.540 6.921 1.208 1.00 0.00 C ATOM 241 O LYS A 20 1.788 7.246 0.291 1.00 0.00 O ATOM 242 CB LYS A 20 4.141 5.056 1.673 1.00 0.00 C ATOM 243 CG LYS A 20 4.481 4.104 2.807 1.00 0.00 C ATOM 244 CD LYS A 20 4.964 4.854 4.038 1.00 0.00 C ATOM 245 CE LYS A 20 3.833 5.624 4.701 1.00 0.00 C ATOM 246 NZ LYS A 20 4.019 5.723 6.175 1.00 0.00 N ATOM 0 H LYS A 20 2.468 3.814 0.357 1.00 0.00 H new ATOM 0 HA LYS A 20 2.241 5.356 2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.404 4.587 0.725 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.754 5.953 1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.602 3.512 3.062 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.252 3.406 2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.392 4.149 4.750 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.759 5.544 3.756 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.776 6.625 4.274 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.884 5.132 4.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.227 6.255 6.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.048 4.768 6.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.912 6.215 6.380 1.00 0.00 H new ATOM 260 N GLY A 21 3.283 7.796 1.879 1.00 0.00 N ATOM 261 CA GLY A 21 3.241 9.209 1.553 1.00 0.00 C ATOM 262 C GLY A 21 4.623 9.822 1.448 1.00 0.00 C ATOM 263 O GLY A 21 5.419 9.740 2.384 1.00 0.00 O ATOM 0 H GLY A 21 3.913 7.551 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.714 9.345 0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.670 9.738 2.316 1.00 0.00 H new ATOM 267 N PHE A 22 4.912 10.436 0.305 1.00 0.00 N ATOM 268 CA PHE A 22 6.209 11.063 0.081 1.00 0.00 C ATOM 269 C PHE A 22 6.063 12.330 -0.757 1.00 0.00 C ATOM 270 O PHE A 22 4.995 12.607 -1.303 1.00 0.00 O ATOM 271 CB PHE A 22 7.158 10.084 -0.615 1.00 0.00 C ATOM 272 CG PHE A 22 7.182 8.722 0.016 1.00 0.00 C ATOM 273 CD1 PHE A 22 8.033 8.449 1.075 1.00 0.00 C ATOM 274 CD2 PHE A 22 6.354 7.713 -0.449 1.00 0.00 C ATOM 275 CE1 PHE A 22 8.057 7.196 1.657 1.00 0.00 C ATOM 276 CE2 PHE A 22 6.373 6.458 0.129 1.00 0.00 C ATOM 277 CZ PHE A 22 7.226 6.199 1.184 1.00 0.00 C ATOM 0 H PHE A 22 4.265 10.513 -0.480 1.00 0.00 H new ATOM 0 HA PHE A 22 6.626 11.336 1.051 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.864 9.986 -1.660 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.166 10.498 -0.605 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.685 9.224 1.450 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.685 7.910 -1.274 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.725 6.996 2.482 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.722 5.681 -0.244 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.243 5.219 1.638 1.00 0.00 H new ATOM 287 N SER A 23 7.145 13.096 -0.854 1.00 0.00 N ATOM 288 CA SER A 23 7.138 14.336 -1.621 1.00 0.00 C ATOM 289 C SER A 23 8.237 14.326 -2.680 1.00 0.00 C ATOM 290 O SER A 23 8.327 15.236 -3.504 1.00 0.00 O ATOM 291 CB SER A 23 7.320 15.537 -0.691 1.00 0.00 C ATOM 292 OG SER A 23 6.285 15.596 0.275 1.00 0.00 O ATOM 0 H SER A 23 8.038 12.879 -0.411 1.00 0.00 H new ATOM 0 HA SER A 23 6.174 14.418 -2.124 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.286 15.470 -0.190 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.328 16.456 -1.277 1.00 0.00 H new ATOM 0 HG SER A 23 6.425 16.371 0.858 1.00 0.00 H new ATOM 298 N ARG A 24 9.069 13.291 -2.650 1.00 0.00 N ATOM 299 CA ARG A 24 10.163 13.163 -3.605 1.00 0.00 C ATOM 300 C ARG A 24 10.255 11.736 -4.137 1.00 0.00 C ATOM 301 O ARG A 24 9.620 10.823 -3.608 1.00 0.00 O ATOM 302 CB ARG A 24 11.488 13.562 -2.952 1.00 0.00 C ATOM 303 CG ARG A 24 11.649 13.041 -1.534 1.00 0.00 C ATOM 304 CD ARG A 24 11.059 14.005 -0.516 1.00 0.00 C ATOM 305 NE ARG A 24 11.754 15.289 -0.512 1.00 0.00 N ATOM 306 CZ ARG A 24 12.910 15.497 0.108 1.00 0.00 C ATOM 307 NH1 ARG A 24 13.498 14.511 0.770 1.00 0.00 N ATOM 308 NH2 ARG A 24 13.481 16.695 0.066 1.00 0.00 N ATOM 0 H ARG A 24 9.007 12.529 -1.975 1.00 0.00 H new ATOM 0 HA ARG A 24 9.962 13.832 -4.441 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.311 13.190 -3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.565 14.649 -2.942 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.160 12.071 -1.444 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.707 12.886 -1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.004 14.165 -0.737 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.113 13.561 0.478 1.00 0.00 H new ATOM 0 HE ARG A 24 11.328 16.069 -1.013 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.063 13.589 0.804 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.386 14.674 1.245 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.032 17.456 -0.443 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.369 16.854 0.542 1.00 0.00 H new ATOM 322 N ARG A 25 11.049 11.551 -5.187 1.00 0.00 N ATOM 323 CA ARG A 25 11.223 10.236 -5.792 1.00 0.00 C ATOM 324 C ARG A 25 12.107 9.349 -4.920 1.00 0.00 C ATOM 325 O ARG A 25 11.892 8.141 -4.828 1.00 0.00 O ATOM 326 CB ARG A 25 11.835 10.370 -7.188 1.00 0.00 C ATOM 327 CG ARG A 25 10.866 10.908 -8.228 1.00 0.00 C ATOM 328 CD ARG A 25 11.597 11.398 -9.469 1.00 0.00 C ATOM 329 NE ARG A 25 10.680 11.954 -10.460 1.00 0.00 N ATOM 330 CZ ARG A 25 10.035 11.219 -11.359 1.00 0.00 C ATOM 331 NH1 ARG A 25 10.206 9.905 -11.391 1.00 0.00 N ATOM 332 NH2 ARG A 25 9.217 11.799 -12.228 1.00 0.00 N ATOM 0 H ARG A 25 11.582 12.296 -5.636 1.00 0.00 H new ATOM 0 HA ARG A 25 10.241 9.770 -5.877 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.701 11.030 -7.134 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.198 9.394 -7.512 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.158 10.127 -8.506 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.287 11.726 -7.799 1.00 0.00 H new ATOM 0 HD2 ARG A 25 12.326 12.156 -9.184 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.153 10.572 -9.912 1.00 0.00 H new ATOM 0 HE ARG A 25 10.526 12.962 -10.462 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.834 9.456 -10.724 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.710 9.343 -12.082 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.083 12.810 -12.206 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.722 11.234 -12.918 1.00 0.00 H new ATOM 346 N SER A 26 13.103 9.958 -4.284 1.00 0.00 N ATOM 347 CA SER A 26 14.022 9.223 -3.423 1.00 0.00 C ATOM 348 C SER A 26 13.302 8.689 -2.189 1.00 0.00 C ATOM 349 O SER A 26 13.423 7.513 -1.848 1.00 0.00 O ATOM 350 CB SER A 26 15.186 10.122 -2.999 1.00 0.00 C ATOM 351 OG SER A 26 16.071 10.355 -4.081 1.00 0.00 O ATOM 0 H SER A 26 13.294 10.958 -4.349 1.00 0.00 H new ATOM 0 HA SER A 26 14.412 8.377 -3.989 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.800 11.072 -2.630 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.728 9.657 -2.176 1.00 0.00 H new ATOM 0 HG SER A 26 16.805 10.933 -3.785 1.00 0.00 H new ATOM 357 N ALA A 27 12.552 9.562 -1.525 1.00 0.00 N ATOM 358 CA ALA A 27 11.810 9.178 -0.331 1.00 0.00 C ATOM 359 C ALA A 27 10.855 8.025 -0.624 1.00 0.00 C ATOM 360 O ALA A 27 10.645 7.151 0.218 1.00 0.00 O ATOM 361 CB ALA A 27 11.044 10.372 0.221 1.00 0.00 C ATOM 0 H ALA A 27 12.442 10.540 -1.794 1.00 0.00 H new ATOM 0 HA ALA A 27 12.526 8.841 0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.494 10.071 1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.745 11.167 0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.344 10.735 -0.532 1.00 0.00 H new ATOM 367 N LEU A 28 10.280 8.030 -1.821 1.00 0.00 N ATOM 368 CA LEU A 28 9.346 6.984 -2.225 1.00 0.00 C ATOM 369 C LEU A 28 10.084 5.815 -2.868 1.00 0.00 C ATOM 370 O LEU A 28 9.613 4.679 -2.839 1.00 0.00 O ATOM 371 CB LEU A 28 8.310 7.547 -3.200 1.00 0.00 C ATOM 372 CG LEU A 28 7.544 6.518 -4.032 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.669 5.653 -3.138 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.704 7.211 -5.095 1.00 0.00 C ATOM 0 H LEU A 28 10.444 8.746 -2.529 1.00 0.00 H new ATOM 0 HA LEU A 28 8.836 6.621 -1.333 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.589 8.136 -2.633 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.816 8.232 -3.881 1.00 0.00 H new ATOM 0 HG LEU A 28 8.266 5.873 -4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.132 4.927 -3.748 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.294 5.128 -2.415 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.954 6.283 -2.610 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.166 6.464 -5.678 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.990 7.880 -4.615 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.354 7.786 -5.754 1.00 0.00 H new ATOM 386 N ASN A 29 11.246 6.101 -3.447 1.00 0.00 N ATOM 387 CA ASN A 29 12.050 5.072 -4.097 1.00 0.00 C ATOM 388 C ASN A 29 12.774 4.214 -3.063 1.00 0.00 C ATOM 389 O ASN A 29 12.992 3.021 -3.274 1.00 0.00 O ATOM 390 CB ASN A 29 13.066 5.713 -5.045 1.00 0.00 C ATOM 391 CG ASN A 29 12.458 6.073 -6.386 1.00 0.00 C ATOM 392 OD1 ASN A 29 12.819 7.240 -6.906 1.00 0.00 O flip ATOM 393 ND2 ASN A 29 11.673 5.309 -6.949 1.00 0.00 N flip ATOM 0 H ASN A 29 11.652 7.036 -3.479 1.00 0.00 H new ATOM 0 HA ASN A 29 11.381 4.431 -4.671 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.475 6.611 -4.582 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.898 5.026 -5.199 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.423 4.422 -6.512 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.272 5.564 -7.852 1.00 0.00 H new ATOM 400 N VAL A 30 13.142 4.830 -1.944 1.00 0.00 N ATOM 401 CA VAL A 30 13.839 4.123 -0.876 1.00 0.00 C ATOM 402 C VAL A 30 12.908 3.148 -0.164 1.00 0.00 C ATOM 403 O VAL A 30 13.282 2.009 0.117 1.00 0.00 O ATOM 404 CB VAL A 30 14.426 5.104 0.156 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.322 5.936 0.791 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.214 4.351 1.218 1.00 0.00 C ATOM 0 H VAL A 30 12.969 5.817 -1.754 1.00 0.00 H new ATOM 0 HA VAL A 30 14.653 3.568 -1.342 1.00 0.00 H new ATOM 0 HB VAL A 30 15.108 5.781 -0.359 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.756 6.623 1.517 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.804 6.504 0.018 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.613 5.278 1.293 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.622 5.059 1.939 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.556 3.650 1.731 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.030 3.804 0.746 1.00 0.00 H new ATOM 416 N HIS A 31 11.693 3.604 0.126 1.00 0.00 N ATOM 417 CA HIS A 31 10.707 2.771 0.806 1.00 0.00 C ATOM 418 C HIS A 31 10.244 1.631 -0.097 1.00 0.00 C ATOM 419 O HIS A 31 9.786 0.593 0.382 1.00 0.00 O ATOM 420 CB HIS A 31 9.507 3.615 1.237 1.00 0.00 C ATOM 421 CG HIS A 31 8.288 2.805 1.553 1.00 0.00 C ATOM 422 ND1 HIS A 31 7.953 2.416 2.833 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.320 2.310 0.746 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.833 1.717 2.800 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.428 1.638 1.545 1.00 0.00 N ATOM 0 H HIS A 31 11.368 4.544 -0.099 1.00 0.00 H new ATOM 0 HA HIS A 31 11.177 2.342 1.691 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.781 4.201 2.114 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.267 4.323 0.444 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.487 2.634 3.674 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.261 2.423 -0.326 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.333 1.284 3.654 1.00 0.00 H new ATOM 433 N HIS A 32 10.366 1.832 -1.405 1.00 0.00 N ATOM 434 CA HIS A 32 9.960 0.820 -2.375 1.00 0.00 C ATOM 435 C HIS A 32 10.707 -0.489 -2.139 1.00 0.00 C ATOM 436 O HIS A 32 10.129 -1.572 -2.234 1.00 0.00 O ATOM 437 CB HIS A 32 10.214 1.317 -3.798 1.00 0.00 C ATOM 438 CG HIS A 32 9.050 2.048 -4.394 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.993 2.418 -5.721 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.895 2.478 -3.836 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.854 3.044 -5.953 1.00 0.00 C ATOM 442 NE2 HIS A 32 7.168 3.093 -4.825 1.00 0.00 N ATOM 0 H HIS A 32 10.742 2.685 -1.818 1.00 0.00 H new ATOM 0 HA HIS A 32 8.893 0.637 -2.248 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.083 1.975 -3.794 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.462 0.466 -4.433 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.718 2.236 -6.415 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.600 2.359 -2.804 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.537 3.447 -6.903 1.00 0.00 H new ATOM 450 N LYS A 33 11.995 -0.382 -1.832 1.00 0.00 N ATOM 451 CA LYS A 33 12.822 -1.557 -1.582 1.00 0.00 C ATOM 452 C LYS A 33 12.216 -2.426 -0.485 1.00 0.00 C ATOM 453 O LYS A 33 12.431 -3.638 -0.449 1.00 0.00 O ATOM 454 CB LYS A 33 14.239 -1.134 -1.188 1.00 0.00 C ATOM 455 CG LYS A 33 15.047 -0.566 -2.341 1.00 0.00 C ATOM 456 CD LYS A 33 14.803 0.924 -2.513 1.00 0.00 C ATOM 457 CE LYS A 33 16.032 1.630 -3.065 1.00 0.00 C ATOM 458 NZ LYS A 33 17.074 1.827 -2.019 1.00 0.00 N ATOM 0 H LYS A 33 12.489 0.507 -1.750 1.00 0.00 H new ATOM 0 HA LYS A 33 12.866 -2.142 -2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.179 -0.388 -0.395 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.765 -1.995 -0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.108 -0.744 -2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.785 -1.087 -3.262 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.960 1.080 -3.185 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.531 1.362 -1.553 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.448 1.047 -3.887 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.742 2.597 -3.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.866 2.371 -2.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.666 2.347 -1.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.418 0.901 -1.693 1.00 0.00 H new ATOM 472 N LEU A 34 11.456 -1.800 0.407 1.00 0.00 N ATOM 473 CA LEU A 34 10.816 -2.517 1.505 1.00 0.00 C ATOM 474 C LEU A 34 9.709 -3.429 0.988 1.00 0.00 C ATOM 475 O LEU A 34 9.116 -4.196 1.747 1.00 0.00 O ATOM 476 CB LEU A 34 10.245 -1.528 2.522 1.00 0.00 C ATOM 477 CG LEU A 34 11.256 -0.599 3.196 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.541 0.519 3.938 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.151 -1.384 4.145 1.00 0.00 C ATOM 0 H LEU A 34 11.268 -0.798 0.392 1.00 0.00 H new ATOM 0 HA LEU A 34 11.571 -3.134 1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.496 -0.915 2.021 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.728 -2.093 3.297 1.00 0.00 H new ATOM 0 HG LEU A 34 11.882 -0.152 2.423 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.276 1.170 4.411 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.943 1.098 3.234 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.891 0.091 4.701 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.864 -0.707 4.616 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.540 -1.858 4.913 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.691 -2.149 3.587 1.00 0.00 H new ATOM 491 N HIS A 35 9.435 -3.342 -0.310 1.00 0.00 N ATOM 492 CA HIS A 35 8.400 -4.161 -0.930 1.00 0.00 C ATOM 493 C HIS A 35 9.013 -5.179 -1.887 1.00 0.00 C ATOM 494 O HIS A 35 8.310 -5.796 -2.689 1.00 0.00 O ATOM 495 CB HIS A 35 7.400 -3.278 -1.678 1.00 0.00 C ATOM 496 CG HIS A 35 6.395 -2.621 -0.784 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.335 -3.298 -0.217 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.293 -1.340 -0.357 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.624 -2.462 0.517 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.184 -1.267 0.450 1.00 0.00 N ATOM 0 H HIS A 35 9.916 -2.712 -0.953 1.00 0.00 H new ATOM 0 HA HIS A 35 7.877 -4.700 -0.140 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.945 -2.509 -2.225 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.875 -3.883 -2.417 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.132 -4.289 -0.345 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.960 -0.527 -0.605 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.735 -2.712 1.077 1.00 0.00 H new