USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 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 12:sc= -2.41! USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -1.47 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.46! K(o=-14!,f=-16) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -5.23! C(o=-14!,f=-20!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.2 K(o=-14,f=-16!) USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0329) 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= -0.862 F(o=-1.7!,f=-0.86) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.556 11.642 -4.353 1.00 0.00 N ATOM 139 CA PHE A 13 4.271 10.371 -4.339 1.00 0.00 C ATOM 140 C PHE A 13 3.669 9.420 -3.310 1.00 0.00 C ATOM 141 O PHE A 13 3.707 9.682 -2.107 1.00 0.00 O ATOM 142 CB PHE A 13 5.753 10.598 -4.035 1.00 0.00 C ATOM 143 CG PHE A 13 6.452 11.444 -5.061 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.672 10.964 -6.342 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.889 12.721 -4.744 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.316 11.740 -7.286 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.533 13.502 -5.685 1.00 0.00 C ATOM 148 CZ PHE A 13 7.746 13.011 -6.958 1.00 0.00 C ATOM 0 HA PHE A 13 4.175 9.918 -5.326 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.847 11.073 -3.059 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.254 9.632 -3.969 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.336 9.972 -6.605 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.724 13.110 -3.750 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.483 11.353 -8.280 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.869 14.495 -5.425 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.248 13.620 -7.696 1.00 0.00 H new ATOM 158 N LYS A 14 3.112 8.313 -3.790 1.00 0.00 N ATOM 159 CA LYS A 14 2.502 7.320 -2.913 1.00 0.00 C ATOM 160 C LYS A 14 2.897 5.908 -3.332 1.00 0.00 C ATOM 161 O LYS A 14 2.847 5.563 -4.513 1.00 0.00 O ATOM 162 CB LYS A 14 0.978 7.462 -2.931 1.00 0.00 C ATOM 163 CG LYS A 14 0.476 8.726 -2.256 1.00 0.00 C ATOM 164 CD LYS A 14 -0.964 8.579 -1.795 1.00 0.00 C ATOM 165 CE LYS A 14 -1.910 8.398 -2.972 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.077 9.658 -3.748 1.00 0.00 N ATOM 0 H LYS A 14 3.070 8.081 -4.782 1.00 0.00 H new ATOM 0 HA LYS A 14 2.865 7.494 -1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.633 7.451 -3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.535 6.597 -2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.110 8.959 -1.401 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.553 9.564 -2.948 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.047 7.723 -1.125 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.256 9.460 -1.224 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.528 7.615 -3.628 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.882 8.064 -2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.805 9.522 -4.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.368 10.424 -3.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.175 9.909 -4.201 1.00 0.00 H new ATOM 180 N CYS A 15 3.287 5.094 -2.357 1.00 0.00 N ATOM 181 CA CYS A 15 3.690 3.718 -2.624 1.00 0.00 C ATOM 182 C CYS A 15 2.562 2.943 -3.301 1.00 0.00 C ATOM 183 O CYS A 15 1.441 2.890 -2.795 1.00 0.00 O ATOM 184 CB CYS A 15 4.094 3.021 -1.324 1.00 0.00 C ATOM 185 SG CYS A 15 5.051 1.491 -1.566 1.00 0.00 S ATOM 0 H CYS A 15 3.333 5.363 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 15 4.547 3.741 -3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.682 3.713 -0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.194 2.788 -0.755 1.00 0.00 H new ATOM 0 HG CYS A 15 5.422 1.403 -2.809 1.00 0.00 H new ATOM 190 N VAL A 16 2.869 2.343 -4.447 1.00 0.00 N ATOM 191 CA VAL A 16 1.883 1.570 -5.192 1.00 0.00 C ATOM 192 C VAL A 16 1.655 0.206 -4.550 1.00 0.00 C ATOM 193 O VAL A 16 0.852 -0.591 -5.033 1.00 0.00 O ATOM 194 CB VAL A 16 2.317 1.370 -6.656 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.489 0.404 -6.739 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.148 0.876 -7.495 1.00 0.00 C ATOM 0 H VAL A 16 3.792 2.378 -4.879 1.00 0.00 H new ATOM 0 HA VAL A 16 0.953 2.138 -5.171 1.00 0.00 H new ATOM 0 HB VAL A 16 2.641 2.331 -7.055 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.781 0.275 -7.781 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.330 0.803 -6.173 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.196 -0.560 -6.323 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.472 0.740 -8.527 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.792 -0.075 -7.098 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.341 1.608 -7.462 1.00 0.00 H new ATOM 206 N GLU A 17 2.367 -0.055 -3.458 1.00 0.00 N ATOM 207 CA GLU A 17 2.242 -1.323 -2.751 1.00 0.00 C ATOM 208 C GLU A 17 1.305 -1.188 -1.554 1.00 0.00 C ATOM 209 O GLU A 17 0.505 -2.082 -1.273 1.00 0.00 O ATOM 210 CB GLU A 17 3.616 -1.810 -2.284 1.00 0.00 C ATOM 211 CG GLU A 17 4.616 -1.984 -3.415 1.00 0.00 C ATOM 212 CD GLU A 17 4.547 -3.361 -4.048 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.139 -4.303 -3.481 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.903 -3.495 -5.109 1.00 0.00 O ATOM 0 H GLU A 17 3.036 0.595 -3.044 1.00 0.00 H new ATOM 0 HA GLU A 17 1.820 -2.054 -3.441 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.018 -1.100 -1.561 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.498 -2.761 -1.765 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.431 -1.228 -4.178 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.623 -1.813 -3.034 1.00 0.00 H new ATOM 221 N CYS A 18 1.411 -0.066 -0.851 1.00 0.00 N ATOM 222 CA CYS A 18 0.575 0.188 0.317 1.00 0.00 C ATOM 223 C CYS A 18 -0.208 1.487 0.153 1.00 0.00 C ATOM 224 O CYS A 18 -1.354 1.592 0.588 1.00 0.00 O ATOM 225 CB CYS A 18 1.434 0.253 1.581 1.00 0.00 C ATOM 226 SG CYS A 18 2.943 1.259 1.403 1.00 0.00 S ATOM 0 H CYS A 18 2.068 0.683 -1.070 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.135 -0.634 0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.833 0.659 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.717 -0.760 1.868 1.00 0.00 H new ATOM 0 HG CYS A 18 3.528 0.969 0.279 1.00 0.00 H new ATOM 231 N GLY A 19 0.420 2.475 -0.478 1.00 0.00 N ATOM 232 CA GLY A 19 -0.233 3.754 -0.688 1.00 0.00 C ATOM 233 C GLY A 19 0.273 4.825 0.257 1.00 0.00 C ATOM 234 O GLY A 19 -0.399 5.831 0.486 1.00 0.00 O ATOM 0 H GLY A 19 1.369 2.412 -0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.072 4.076 -1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.308 3.636 -0.556 1.00 0.00 H new ATOM 238 N LYS A 20 1.462 4.610 0.810 1.00 0.00 N ATOM 239 CA LYS A 20 2.059 5.565 1.737 1.00 0.00 C ATOM 240 C LYS A 20 2.090 6.964 1.131 1.00 0.00 C ATOM 241 O LYS A 20 1.568 7.191 0.041 1.00 0.00 O ATOM 242 CB LYS A 20 3.478 5.127 2.108 1.00 0.00 C ATOM 243 CG LYS A 20 3.538 4.245 3.344 1.00 0.00 C ATOM 244 CD LYS A 20 4.846 4.427 4.095 1.00 0.00 C ATOM 245 CE LYS A 20 5.186 3.201 4.929 1.00 0.00 C ATOM 246 NZ LYS A 20 6.199 3.505 5.977 1.00 0.00 N ATOM 0 H LYS A 20 2.032 3.783 0.632 1.00 0.00 H new ATOM 0 HA LYS A 20 1.446 5.592 2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.915 4.589 1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.091 6.013 2.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.703 4.483 4.003 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.427 3.201 3.053 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.650 4.620 3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.776 5.301 4.743 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.280 2.820 5.400 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.563 2.412 4.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.403 2.644 6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.073 3.845 5.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.830 4.239 6.614 1.00 0.00 H new ATOM 260 N GLY A 21 2.708 7.900 1.846 1.00 0.00 N ATOM 261 CA GLY A 21 2.796 9.266 1.362 1.00 0.00 C ATOM 262 C GLY A 21 4.165 9.875 1.593 1.00 0.00 C ATOM 263 O GLY A 21 4.650 9.920 2.723 1.00 0.00 O ATOM 0 H GLY A 21 3.149 7.737 2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.568 9.286 0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.042 9.875 1.861 1.00 0.00 H new ATOM 267 N PHE A 22 4.791 10.343 0.518 1.00 0.00 N ATOM 268 CA PHE A 22 6.114 10.950 0.608 1.00 0.00 C ATOM 269 C PHE A 22 6.119 12.340 -0.024 1.00 0.00 C ATOM 270 O PHE A 22 5.223 12.686 -0.794 1.00 0.00 O ATOM 271 CB PHE A 22 7.153 10.062 -0.078 1.00 0.00 C ATOM 272 CG PHE A 22 7.208 8.667 0.475 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.131 7.808 0.332 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.338 8.214 1.138 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.178 6.523 0.839 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.391 6.930 1.647 1.00 0.00 C ATOM 277 CZ PHE A 22 7.310 6.084 1.499 1.00 0.00 C ATOM 0 H PHE A 22 4.404 10.314 -0.425 1.00 0.00 H new ATOM 0 HA PHE A 22 6.370 11.049 1.663 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.931 10.013 -1.144 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.136 10.523 0.022 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.243 8.146 -0.182 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.186 8.872 1.258 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.331 5.863 0.720 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.278 6.589 2.160 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.349 5.081 1.898 1.00 0.00 H new ATOM 287 N SER A 23 7.134 13.130 0.308 1.00 0.00 N ATOM 288 CA SER A 23 7.254 14.483 -0.222 1.00 0.00 C ATOM 289 C SER A 23 7.939 14.473 -1.585 1.00 0.00 C ATOM 290 O SER A 23 7.615 15.276 -2.461 1.00 0.00 O ATOM 291 CB SER A 23 8.039 15.367 0.749 1.00 0.00 C ATOM 292 OG SER A 23 7.292 15.620 1.926 1.00 0.00 O ATOM 0 H SER A 23 7.885 12.857 0.941 1.00 0.00 H new ATOM 0 HA SER A 23 6.250 14.890 -0.341 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.979 14.881 1.009 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.291 16.310 0.264 1.00 0.00 H new ATOM 0 HG SER A 23 7.816 16.185 2.531 1.00 0.00 H new ATOM 298 N ARG A 24 8.889 13.559 -1.757 1.00 0.00 N ATOM 299 CA ARG A 24 9.621 13.445 -3.012 1.00 0.00 C ATOM 300 C ARG A 24 9.657 11.996 -3.491 1.00 0.00 C ATOM 301 O ARG A 24 9.497 11.067 -2.699 1.00 0.00 O ATOM 302 CB ARG A 24 11.047 13.973 -2.845 1.00 0.00 C ATOM 303 CG ARG A 24 11.731 13.489 -1.577 1.00 0.00 C ATOM 304 CD ARG A 24 12.864 14.417 -1.166 1.00 0.00 C ATOM 305 NE ARG A 24 14.016 14.302 -2.056 1.00 0.00 N ATOM 306 CZ ARG A 24 15.160 14.950 -1.865 1.00 0.00 C ATOM 307 NH1 ARG A 24 15.304 15.754 -0.821 1.00 0.00 N ATOM 308 NH2 ARG A 24 16.163 14.793 -2.719 1.00 0.00 N ATOM 0 H ARG A 24 9.169 12.887 -1.043 1.00 0.00 H new ATOM 0 HA ARG A 24 9.104 14.045 -3.761 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.641 13.669 -3.707 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.024 15.063 -2.842 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.001 13.425 -0.770 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.122 12.484 -1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.507 15.447 -1.166 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.170 14.186 -0.146 1.00 0.00 H new ATOM 0 HE ARG A 24 13.938 13.691 -2.869 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.535 15.876 -0.162 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.183 16.250 -0.677 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.056 14.174 -3.523 1.00 0.00 H new ATOM 0 HH22 ARG A 24 17.041 15.291 -2.572 1.00 0.00 H new ATOM 322 N ARG A 25 9.866 11.813 -4.790 1.00 0.00 N ATOM 323 CA ARG A 25 9.921 10.478 -5.374 1.00 0.00 C ATOM 324 C ARG A 25 11.022 9.645 -4.724 1.00 0.00 C ATOM 325 O ARG A 25 10.771 8.548 -4.225 1.00 0.00 O ATOM 326 CB ARG A 25 10.158 10.568 -6.883 1.00 0.00 C ATOM 327 CG ARG A 25 9.665 9.351 -7.650 1.00 0.00 C ATOM 328 CD ARG A 25 9.682 9.595 -9.151 1.00 0.00 C ATOM 329 NE ARG A 25 11.026 9.475 -9.709 1.00 0.00 N ATOM 330 CZ ARG A 25 11.906 10.470 -9.728 1.00 0.00 C ATOM 331 NH1 ARG A 25 11.586 11.652 -9.220 1.00 0.00 N ATOM 332 NH2 ARG A 25 13.110 10.283 -10.253 1.00 0.00 N ATOM 0 H ARG A 25 10.000 12.572 -5.458 1.00 0.00 H new ATOM 0 HA ARG A 25 8.964 9.989 -5.192 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.659 11.457 -7.268 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.225 10.696 -7.068 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.292 8.491 -7.413 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.652 9.104 -7.332 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.020 8.881 -9.642 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.290 10.590 -9.361 1.00 0.00 H new ATOM 0 HE ARG A 25 11.305 8.578 -10.106 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.662 11.799 -8.813 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.264 12.414 -9.236 1.00 0.00 H new ATOM 0 HH21 ARG A 25 13.361 9.374 -10.643 1.00 0.00 H new ATOM 0 HH22 ARG A 25 13.785 11.048 -10.267 1.00 0.00 H new ATOM 346 N SER A 26 12.241 10.173 -4.735 1.00 0.00 N ATOM 347 CA SER A 26 13.381 9.477 -4.151 1.00 0.00 C ATOM 348 C SER A 26 13.015 8.874 -2.798 1.00 0.00 C ATOM 349 O SER A 26 13.178 7.675 -2.575 1.00 0.00 O ATOM 350 CB SER A 26 14.564 10.434 -3.992 1.00 0.00 C ATOM 351 OG SER A 26 15.797 9.741 -4.084 1.00 0.00 O ATOM 0 H SER A 26 12.465 11.081 -5.142 1.00 0.00 H new ATOM 0 HA SER A 26 13.665 8.669 -4.825 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.518 11.205 -4.761 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.499 10.941 -3.029 1.00 0.00 H new ATOM 0 HG SER A 26 16.537 10.375 -3.981 1.00 0.00 H new ATOM 357 N ALA A 27 12.518 9.716 -1.897 1.00 0.00 N ATOM 358 CA ALA A 27 12.126 9.268 -0.567 1.00 0.00 C ATOM 359 C ALA A 27 11.137 8.110 -0.647 1.00 0.00 C ATOM 360 O ALA A 27 11.074 7.270 0.252 1.00 0.00 O ATOM 361 CB ALA A 27 11.528 10.422 0.224 1.00 0.00 C ATOM 0 H ALA A 27 12.378 10.712 -2.065 1.00 0.00 H new ATOM 0 HA ALA A 27 13.019 8.914 -0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.240 10.073 1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 27 12.266 11.218 0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.649 10.803 -0.296 1.00 0.00 H new ATOM 367 N LEU A 28 10.365 8.072 -1.727 1.00 0.00 N ATOM 368 CA LEU A 28 9.377 7.016 -1.925 1.00 0.00 C ATOM 369 C LEU A 28 9.996 5.817 -2.635 1.00 0.00 C ATOM 370 O LEU A 28 9.511 4.693 -2.514 1.00 0.00 O ATOM 371 CB LEU A 28 8.191 7.546 -2.732 1.00 0.00 C ATOM 372 CG LEU A 28 7.317 6.491 -3.411 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.719 5.548 -2.379 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.218 7.154 -4.229 1.00 0.00 C ATOM 0 H LEU A 28 10.404 8.760 -2.479 1.00 0.00 H new ATOM 0 HA LEU A 28 9.026 6.692 -0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.561 8.138 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.571 8.222 -3.498 1.00 0.00 H new ATOM 0 HG LEU A 28 7.944 5.908 -4.086 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.100 4.804 -2.881 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.521 5.047 -1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.107 6.116 -1.679 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.606 6.388 -4.705 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.594 7.762 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.666 7.788 -4.994 1.00 0.00 H new ATOM 386 N ASN A 29 11.072 6.065 -3.376 1.00 0.00 N ATOM 387 CA ASN A 29 11.758 5.005 -4.105 1.00 0.00 C ATOM 388 C ASN A 29 12.585 4.141 -3.158 1.00 0.00 C ATOM 389 O ASN A 29 12.867 2.978 -3.447 1.00 0.00 O ATOM 390 CB ASN A 29 12.660 5.603 -5.186 1.00 0.00 C ATOM 391 CG ASN A 29 11.942 5.768 -6.512 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.986 6.976 -7.062 1.00 0.00 O flip ATOM 393 ND2 ASN A 29 11.355 4.821 -7.035 1.00 0.00 N flip ATOM 0 H ASN A 29 11.487 6.990 -3.487 1.00 0.00 H new ATOM 0 HA ASN A 29 11.004 4.376 -4.577 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.028 6.573 -4.852 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.531 4.962 -5.325 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.347 3.910 -6.577 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.876 4.947 -7.927 1.00 0.00 H new ATOM 400 N VAL A 30 12.972 4.718 -2.024 1.00 0.00 N ATOM 401 CA VAL A 30 13.765 4.001 -1.033 1.00 0.00 C ATOM 402 C VAL A 30 12.899 3.042 -0.225 1.00 0.00 C ATOM 403 O VAL A 30 13.303 1.915 0.063 1.00 0.00 O ATOM 404 CB VAL A 30 14.471 4.973 -0.069 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.473 5.954 0.527 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.196 4.205 1.026 1.00 0.00 C ATOM 0 H VAL A 30 12.749 5.680 -1.769 1.00 0.00 H new ATOM 0 HA VAL A 30 14.517 3.433 -1.581 1.00 0.00 H new ATOM 0 HB VAL A 30 15.211 5.542 -0.632 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.990 6.632 1.205 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.005 6.528 -0.273 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.708 5.406 1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.689 4.908 1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.478 3.608 1.588 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.941 3.548 0.577 1.00 0.00 H new ATOM 416 N HIS A 31 11.703 3.496 0.139 1.00 0.00 N ATOM 417 CA HIS A 31 10.778 2.677 0.914 1.00 0.00 C ATOM 418 C HIS A 31 10.261 1.507 0.082 1.00 0.00 C ATOM 419 O HIS A 31 9.769 0.517 0.624 1.00 0.00 O ATOM 420 CB HIS A 31 9.605 3.525 1.408 1.00 0.00 C ATOM 421 CG HIS A 31 8.364 2.731 1.677 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.203 1.941 2.795 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.219 2.609 0.964 1.00 0.00 C ATOM 424 CE1 HIS A 31 7.014 1.367 2.759 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.396 1.756 1.658 1.00 0.00 N ATOM 0 H HIS A 31 11.352 4.426 -0.090 1.00 0.00 H new ATOM 0 HA HIS A 31 11.316 2.278 1.774 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.900 4.043 2.321 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.383 4.291 0.665 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.995 3.092 0.025 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.615 0.694 3.503 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.460 1.470 1.370 1.00 0.00 H new ATOM 433 N HIS A 32 10.375 1.628 -1.236 1.00 0.00 N ATOM 434 CA HIS A 32 9.918 0.581 -2.143 1.00 0.00 C ATOM 435 C HIS A 32 10.869 -0.612 -2.117 1.00 0.00 C ATOM 436 O HIS A 32 10.444 -1.761 -2.237 1.00 0.00 O ATOM 437 CB HIS A 32 9.801 1.124 -3.567 1.00 0.00 C ATOM 438 CG HIS A 32 8.451 1.691 -3.883 1.00 0.00 C ATOM 439 ND1 HIS A 32 7.911 1.686 -5.151 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.531 2.282 -3.086 1.00 0.00 C ATOM 441 CE1 HIS A 32 6.717 2.250 -5.121 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.462 2.620 -3.879 1.00 0.00 N ATOM 0 H HIS A 32 10.780 2.441 -1.700 1.00 0.00 H new ATOM 0 HA HIS A 32 8.935 0.248 -1.808 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.555 1.898 -3.715 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.024 0.323 -4.272 1.00 0.00 H new ATOM 0 HD1 HIS A 32 8.363 1.306 -5.983 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.621 2.456 -2.024 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.061 2.386 -5.968 1.00 0.00 H new ATOM 450 N LYS A 33 12.159 -0.331 -1.962 1.00 0.00 N ATOM 451 CA LYS A 33 13.171 -1.379 -1.920 1.00 0.00 C ATOM 452 C LYS A 33 12.857 -2.396 -0.827 1.00 0.00 C ATOM 453 O LYS A 33 13.362 -3.519 -0.847 1.00 0.00 O ATOM 454 CB LYS A 33 14.555 -0.771 -1.683 1.00 0.00 C ATOM 455 CG LYS A 33 15.307 -0.453 -2.964 1.00 0.00 C ATOM 456 CD LYS A 33 16.034 0.878 -2.869 1.00 0.00 C ATOM 457 CE LYS A 33 17.338 0.747 -2.098 1.00 0.00 C ATOM 458 NZ LYS A 33 18.274 1.866 -2.398 1.00 0.00 N ATOM 0 H LYS A 33 12.528 0.615 -1.863 1.00 0.00 H new ATOM 0 HA LYS A 33 13.166 -1.892 -2.882 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.446 0.143 -1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.149 -1.462 -1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.025 -1.246 -3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.608 -0.428 -3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 33 16.239 1.254 -3.871 1.00 0.00 H new ATOM 0 HD3 LYS A 33 15.392 1.610 -2.379 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.127 0.726 -1.029 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.814 -0.201 -2.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 19.151 1.741 -1.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.495 1.871 -3.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.830 2.769 -2.136 1.00 0.00 H new ATOM 472 N LEU A 34 12.020 -1.996 0.123 1.00 0.00 N ATOM 473 CA LEU A 34 11.637 -2.873 1.224 1.00 0.00 C ATOM 474 C LEU A 34 10.553 -3.854 0.788 1.00 0.00 C ATOM 475 O LEU A 34 10.530 -5.004 1.226 1.00 0.00 O ATOM 476 CB LEU A 34 11.144 -2.046 2.413 1.00 0.00 C ATOM 477 CG LEU A 34 12.099 -0.966 2.922 1.00 0.00 C ATOM 478 CD1 LEU A 34 11.351 0.052 3.768 1.00 0.00 C ATOM 479 CD2 LEU A 34 13.236 -1.591 3.717 1.00 0.00 C ATOM 0 H LEU A 34 11.593 -1.070 0.153 1.00 0.00 H new ATOM 0 HA LEU A 34 12.516 -3.442 1.525 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.204 -1.569 2.134 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.924 -2.726 3.236 1.00 0.00 H new ATOM 0 HG LEU A 34 12.525 -0.450 2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.047 0.813 4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.573 0.523 3.167 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.896 -0.449 4.623 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.906 -0.808 4.071 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.828 -2.133 4.570 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.789 -2.281 3.080 1.00 0.00 H new ATOM 491 N HIS A 35 9.659 -3.391 -0.080 1.00 0.00 N ATOM 492 CA HIS A 35 8.574 -4.229 -0.579 1.00 0.00 C ATOM 493 C HIS A 35 9.119 -5.386 -1.410 1.00 0.00 C ATOM 494 O HIS A 35 8.779 -6.547 -1.176 1.00 0.00 O ATOM 495 CB HIS A 35 7.603 -3.396 -1.417 1.00 0.00 C ATOM 496 CG HIS A 35 6.532 -2.732 -0.609 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.474 -3.419 -0.052 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.360 -1.434 -0.264 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.696 -2.572 0.600 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.212 -1.361 0.487 1.00 0.00 N ATOM 0 H HIS A 35 9.664 -2.441 -0.452 1.00 0.00 H new ATOM 0 HA HIS A 35 8.042 -4.641 0.278 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.164 -2.634 -1.957 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.137 -4.039 -2.164 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.005 -0.610 -0.530 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.792 -2.827 1.134 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.821 -0.510 0.892 1.00 0.00 H new