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 -10:sc= -0.473 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.881 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.697 K(o=-7.3,f=-10) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -1.41 K(o=-7.3,f=-9.5!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -3.85 K(o=-7.3,f=-8.9!) 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 : amide:sc= -0.536! C(o=-0.54!,f=-2.1!) USER MOD Single : A 33 LYS NZ :NH3+ 157:sc= -0.0765 (180deg=-0.428) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.288 11.624 -4.323 1.00 0.00 N ATOM 139 CA PHE A 13 3.878 10.299 -4.472 1.00 0.00 C ATOM 140 C PHE A 13 3.375 9.354 -3.385 1.00 0.00 C ATOM 141 O PHE A 13 3.489 9.642 -2.194 1.00 0.00 O ATOM 142 CB PHE A 13 5.405 10.389 -4.419 1.00 0.00 C ATOM 143 CG PHE A 13 6.015 10.961 -5.667 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.276 10.151 -6.761 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.328 12.308 -5.747 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.838 10.674 -7.910 1.00 0.00 C ATOM 147 CE2 PHE A 13 6.890 12.838 -6.893 1.00 0.00 C ATOM 148 CZ PHE A 13 7.144 12.019 -7.976 1.00 0.00 C ATOM 0 HA PHE A 13 3.577 9.902 -5.441 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.695 11.004 -3.567 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.814 9.393 -4.247 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.037 9.099 -6.715 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.130 12.952 -4.903 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.038 10.032 -8.755 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.130 13.890 -6.942 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.582 12.430 -8.874 1.00 0.00 H new ATOM 158 N LYS A 14 2.818 8.223 -3.805 1.00 0.00 N ATOM 159 CA LYS A 14 2.297 7.233 -2.869 1.00 0.00 C ATOM 160 C LYS A 14 2.751 5.829 -3.256 1.00 0.00 C ATOM 161 O LYS A 14 2.676 5.440 -4.422 1.00 0.00 O ATOM 162 CB LYS A 14 0.769 7.294 -2.829 1.00 0.00 C ATOM 163 CG LYS A 14 0.227 8.608 -2.294 1.00 0.00 C ATOM 164 CD LYS A 14 -1.285 8.684 -2.430 1.00 0.00 C ATOM 165 CE LYS A 14 -1.982 7.838 -1.375 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.101 8.558 -0.077 1.00 0.00 N ATOM 0 H LYS A 14 2.716 7.969 -4.788 1.00 0.00 H new ATOM 0 HA LYS A 14 2.689 7.463 -1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.381 7.133 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.397 6.478 -2.209 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.505 8.717 -1.246 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.684 9.438 -2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.608 9.721 -2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.580 8.345 -3.423 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.975 7.561 -1.729 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.427 6.912 -1.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.581 7.948 0.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.152 8.800 0.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.653 9.429 -0.213 1.00 0.00 H new ATOM 180 N CYS A 15 3.219 5.071 -2.270 1.00 0.00 N ATOM 181 CA CYS A 15 3.683 3.709 -2.505 1.00 0.00 C ATOM 182 C CYS A 15 2.620 2.890 -3.231 1.00 0.00 C ATOM 183 O CYS A 15 1.452 2.883 -2.840 1.00 0.00 O ATOM 184 CB CYS A 15 4.046 3.035 -1.181 1.00 0.00 C ATOM 185 SG CYS A 15 4.851 1.412 -1.368 1.00 0.00 S ATOM 0 H CYS A 15 3.287 5.377 -1.300 1.00 0.00 H new ATOM 0 HA CYS A 15 4.571 3.758 -3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.708 3.694 -0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.140 2.913 -0.588 1.00 0.00 H new ATOM 0 HG CYS A 15 4.776 1.031 -2.608 1.00 0.00 H new ATOM 190 N VAL A 16 3.032 2.200 -4.290 1.00 0.00 N ATOM 191 CA VAL A 16 2.116 1.376 -5.069 1.00 0.00 C ATOM 192 C VAL A 16 1.898 0.020 -4.407 1.00 0.00 C ATOM 193 O VAL A 16 1.320 -0.887 -5.005 1.00 0.00 O ATOM 194 CB VAL A 16 2.639 1.157 -6.502 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.831 0.212 -6.497 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.531 0.625 -7.397 1.00 0.00 C ATOM 0 H VAL A 16 3.994 2.196 -4.628 1.00 0.00 H new ATOM 0 HA VAL A 16 1.168 1.912 -5.114 1.00 0.00 H new ATOM 0 HB VAL A 16 2.968 2.117 -6.901 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.187 0.069 -7.517 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.630 0.638 -5.890 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.531 -0.749 -6.080 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.918 0.476 -8.405 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.170 -0.325 -7.003 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.710 1.342 -7.425 1.00 0.00 H new ATOM 206 N GLU A 17 2.363 -0.110 -3.169 1.00 0.00 N ATOM 207 CA GLU A 17 2.218 -1.356 -2.426 1.00 0.00 C ATOM 208 C GLU A 17 1.321 -1.161 -1.207 1.00 0.00 C ATOM 209 O GLU A 17 0.475 -2.003 -0.903 1.00 0.00 O ATOM 210 CB GLU A 17 3.588 -1.876 -1.986 1.00 0.00 C ATOM 211 CG GLU A 17 4.522 -2.185 -3.145 1.00 0.00 C ATOM 212 CD GLU A 17 4.147 -3.461 -3.872 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.112 -3.464 -4.571 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.889 -4.457 -3.742 1.00 0.00 O ATOM 0 H GLU A 17 2.843 0.632 -2.659 1.00 0.00 H new ATOM 0 HA GLU A 17 1.753 -2.090 -3.085 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.058 -1.135 -1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.451 -2.778 -1.390 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.509 -1.353 -3.849 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.542 -2.271 -2.772 1.00 0.00 H new ATOM 221 N CYS A 18 1.512 -0.045 -0.511 1.00 0.00 N ATOM 222 CA CYS A 18 0.723 0.262 0.676 1.00 0.00 C ATOM 223 C CYS A 18 -0.049 1.565 0.493 1.00 0.00 C ATOM 224 O CYS A 18 -1.113 1.756 1.080 1.00 0.00 O ATOM 225 CB CYS A 18 1.629 0.360 1.905 1.00 0.00 C ATOM 226 SG CYS A 18 2.913 1.646 1.781 1.00 0.00 S ATOM 0 H CYS A 18 2.207 0.662 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 18 0.007 -0.546 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.013 0.560 2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.110 -0.605 2.066 1.00 0.00 H new ATOM 0 HG CYS A 18 3.665 1.410 0.747 1.00 0.00 H new ATOM 231 N GLY A 19 0.496 2.460 -0.325 1.00 0.00 N ATOM 232 CA GLY A 19 -0.154 3.734 -0.571 1.00 0.00 C ATOM 233 C GLY A 19 0.369 4.835 0.330 1.00 0.00 C ATOM 234 O GLY A 19 -0.303 5.844 0.544 1.00 0.00 O ATOM 0 H GLY A 19 1.377 2.325 -0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.005 4.019 -1.612 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.228 3.625 -0.421 1.00 0.00 H new ATOM 238 N LYS A 20 1.572 4.642 0.861 1.00 0.00 N ATOM 239 CA LYS A 20 2.186 5.626 1.745 1.00 0.00 C ATOM 240 C LYS A 20 2.169 7.012 1.110 1.00 0.00 C ATOM 241 O LYS A 20 1.628 7.201 0.021 1.00 0.00 O ATOM 242 CB LYS A 20 3.625 5.220 2.072 1.00 0.00 C ATOM 243 CG LYS A 20 4.001 5.436 3.527 1.00 0.00 C ATOM 244 CD LYS A 20 5.500 5.304 3.740 1.00 0.00 C ATOM 245 CE LYS A 20 5.824 4.842 5.153 1.00 0.00 C ATOM 246 NZ LYS A 20 7.291 4.817 5.406 1.00 0.00 N ATOM 0 H LYS A 20 2.141 3.812 0.694 1.00 0.00 H new ATOM 0 HA LYS A 20 1.607 5.661 2.668 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.763 4.168 1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.307 5.790 1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.673 6.425 3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.478 4.711 4.151 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.910 4.594 3.021 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.981 6.263 3.550 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.343 5.506 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.411 3.846 5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.470 4.497 6.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.748 4.164 4.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.682 5.772 5.278 1.00 0.00 H new ATOM 260 N GLY A 21 2.767 7.981 1.798 1.00 0.00 N ATOM 261 CA GLY A 21 2.810 9.337 1.284 1.00 0.00 C ATOM 262 C GLY A 21 4.189 9.957 1.399 1.00 0.00 C ATOM 263 O GLY A 21 4.733 10.079 2.497 1.00 0.00 O ATOM 0 H GLY A 21 3.222 7.850 2.702 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.501 9.336 0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.092 9.951 1.828 1.00 0.00 H new ATOM 267 N PHE A 22 4.756 10.348 0.263 1.00 0.00 N ATOM 268 CA PHE A 22 6.082 10.956 0.240 1.00 0.00 C ATOM 269 C PHE A 22 6.041 12.325 -0.434 1.00 0.00 C ATOM 270 O PHE A 22 5.144 12.612 -1.226 1.00 0.00 O ATOM 271 CB PHE A 22 7.071 10.045 -0.489 1.00 0.00 C ATOM 272 CG PHE A 22 7.163 8.667 0.099 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.300 7.664 -0.314 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.111 8.373 1.066 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.382 6.394 0.225 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.198 7.105 1.608 1.00 0.00 C ATOM 277 CZ PHE A 22 7.331 6.114 1.188 1.00 0.00 C ATOM 0 H PHE A 22 4.319 10.255 -0.654 1.00 0.00 H new ATOM 0 HA PHE A 22 6.412 11.088 1.270 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.776 9.966 -1.535 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.059 10.506 -0.470 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.555 7.877 -1.066 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.790 9.144 1.400 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.704 5.621 -0.107 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.943 6.888 2.359 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.396 5.123 1.612 1.00 0.00 H new ATOM 287 N SER A 23 7.018 13.166 -0.111 1.00 0.00 N ATOM 288 CA SER A 23 7.092 14.506 -0.681 1.00 0.00 C ATOM 289 C SER A 23 8.345 14.663 -1.538 1.00 0.00 C ATOM 290 O SER A 23 8.787 15.779 -1.812 1.00 0.00 O ATOM 291 CB SER A 23 7.086 15.557 0.431 1.00 0.00 C ATOM 292 OG SER A 23 5.819 15.626 1.060 1.00 0.00 O ATOM 0 H SER A 23 7.769 12.943 0.542 1.00 0.00 H new ATOM 0 HA SER A 23 6.218 14.653 -1.315 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.850 15.314 1.170 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.343 16.532 0.016 1.00 0.00 H new ATOM 0 HG SER A 23 5.842 16.303 1.768 1.00 0.00 H new ATOM 298 N ARG A 24 8.912 13.537 -1.959 1.00 0.00 N ATOM 299 CA ARG A 24 10.114 13.548 -2.784 1.00 0.00 C ATOM 300 C ARG A 24 10.187 12.297 -3.654 1.00 0.00 C ATOM 301 O ARG A 24 9.598 11.267 -3.328 1.00 0.00 O ATOM 302 CB ARG A 24 11.361 13.644 -1.903 1.00 0.00 C ATOM 303 CG ARG A 24 11.360 12.669 -0.737 1.00 0.00 C ATOM 304 CD ARG A 24 10.777 13.301 0.517 1.00 0.00 C ATOM 305 NE ARG A 24 11.794 13.995 1.303 1.00 0.00 N ATOM 306 CZ ARG A 24 11.516 14.940 2.194 1.00 0.00 C ATOM 307 NH1 ARG A 24 10.259 15.303 2.410 1.00 0.00 N ATOM 308 NH2 ARG A 24 12.496 15.525 2.870 1.00 0.00 N ATOM 0 H ARG A 24 8.558 12.605 -1.742 1.00 0.00 H new ATOM 0 HA ARG A 24 10.070 14.420 -3.436 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.244 13.463 -2.516 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.445 14.660 -1.516 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.782 11.784 -1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.379 12.337 -0.538 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.992 14.004 0.238 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.310 12.529 1.129 1.00 0.00 H new ATOM 0 HE ARG A 24 12.771 13.740 1.160 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.503 14.856 1.891 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.048 16.029 3.095 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.464 15.249 2.706 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.281 16.251 3.554 1.00 0.00 H new ATOM 322 N ARG A 25 10.914 12.396 -4.763 1.00 0.00 N ATOM 323 CA ARG A 25 11.063 11.274 -5.681 1.00 0.00 C ATOM 324 C ARG A 25 12.223 10.376 -5.259 1.00 0.00 C ATOM 325 O ARG A 25 12.792 9.655 -6.078 1.00 0.00 O ATOM 326 CB ARG A 25 11.289 11.780 -7.107 1.00 0.00 C ATOM 327 CG ARG A 25 10.860 10.792 -8.179 1.00 0.00 C ATOM 328 CD ARG A 25 10.842 11.437 -9.556 1.00 0.00 C ATOM 329 NE ARG A 25 12.174 11.488 -10.154 1.00 0.00 N ATOM 330 CZ ARG A 25 12.490 12.275 -11.177 1.00 0.00 C ATOM 331 NH1 ARG A 25 11.576 13.072 -11.712 1.00 0.00 N ATOM 332 NH2 ARG A 25 13.724 12.265 -11.666 1.00 0.00 N ATOM 0 H ARG A 25 11.409 13.242 -5.047 1.00 0.00 H new ATOM 0 HA ARG A 25 10.144 10.689 -5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.741 12.712 -7.244 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.346 12.010 -7.239 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.540 9.940 -8.184 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.868 10.406 -7.944 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.172 10.878 -10.210 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.441 12.447 -9.478 1.00 0.00 H new ATOM 0 HE ARG A 25 12.901 10.887 -9.765 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.627 13.082 -11.339 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.822 13.675 -12.497 1.00 0.00 H new ATOM 0 HH21 ARG A 25 14.430 11.653 -11.257 1.00 0.00 H new ATOM 0 HH22 ARG A 25 13.966 12.869 -12.451 1.00 0.00 H new ATOM 346 N SER A 26 12.567 10.427 -3.977 1.00 0.00 N ATOM 347 CA SER A 26 13.662 9.623 -3.447 1.00 0.00 C ATOM 348 C SER A 26 13.209 8.826 -2.227 1.00 0.00 C ATOM 349 O SER A 26 13.575 7.663 -2.061 1.00 0.00 O ATOM 350 CB SER A 26 14.846 10.517 -3.074 1.00 0.00 C ATOM 351 OG SER A 26 15.183 11.387 -4.141 1.00 0.00 O ATOM 0 H SER A 26 12.104 11.017 -3.286 1.00 0.00 H new ATOM 0 HA SER A 26 13.974 8.923 -4.222 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.599 11.102 -2.188 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.707 9.899 -2.819 1.00 0.00 H new ATOM 0 HG SER A 26 15.941 11.949 -3.878 1.00 0.00 H new ATOM 357 N ALA A 27 12.409 9.461 -1.376 1.00 0.00 N ATOM 358 CA ALA A 27 11.904 8.812 -0.173 1.00 0.00 C ATOM 359 C ALA A 27 10.988 7.644 -0.523 1.00 0.00 C ATOM 360 O ALA A 27 10.959 6.632 0.179 1.00 0.00 O ATOM 361 CB ALA A 27 11.170 9.818 0.701 1.00 0.00 C ATOM 0 H ALA A 27 12.097 10.424 -1.498 1.00 0.00 H new ATOM 0 HA ALA A 27 12.755 8.418 0.382 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.798 9.319 1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.853 10.617 0.988 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.332 10.239 0.146 1.00 0.00 H new ATOM 367 N LEU A 28 10.240 7.790 -1.611 1.00 0.00 N ATOM 368 CA LEU A 28 9.322 6.747 -2.054 1.00 0.00 C ATOM 369 C LEU A 28 10.068 5.643 -2.797 1.00 0.00 C ATOM 370 O LEU A 28 9.744 4.464 -2.664 1.00 0.00 O ATOM 371 CB LEU A 28 8.239 7.342 -2.955 1.00 0.00 C ATOM 372 CG LEU A 28 7.464 6.348 -3.821 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.632 5.418 -2.951 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.580 7.083 -4.817 1.00 0.00 C ATOM 0 H LEU A 28 10.251 8.621 -2.203 1.00 0.00 H new ATOM 0 HA LEU A 28 8.853 6.312 -1.171 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.527 7.878 -2.328 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.704 8.078 -3.610 1.00 0.00 H new ATOM 0 HG LEU A 28 8.181 5.746 -4.379 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.087 4.718 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.288 4.865 -2.279 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.924 6.004 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.036 6.359 -5.424 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.870 7.711 -4.279 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.199 7.706 -5.462 1.00 0.00 H new ATOM 386 N ASN A 29 11.070 6.035 -3.577 1.00 0.00 N ATOM 387 CA ASN A 29 11.864 5.079 -4.339 1.00 0.00 C ATOM 388 C ASN A 29 12.587 4.108 -3.410 1.00 0.00 C ATOM 389 O ASN A 29 12.737 2.927 -3.724 1.00 0.00 O ATOM 390 CB ASN A 29 12.879 5.814 -5.218 1.00 0.00 C ATOM 391 CG ASN A 29 12.306 6.195 -6.569 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.524 5.447 -7.157 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.694 7.363 -7.068 1.00 0.00 N ATOM 0 H ASN A 29 11.351 7.008 -3.698 1.00 0.00 H new ATOM 0 HA ASN A 29 11.188 4.508 -4.975 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.217 6.713 -4.703 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.755 5.182 -5.363 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.342 7.673 -7.974 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.344 7.950 -6.545 1.00 0.00 H new ATOM 400 N VAL A 30 13.033 4.615 -2.265 1.00 0.00 N ATOM 401 CA VAL A 30 13.739 3.793 -1.289 1.00 0.00 C ATOM 402 C VAL A 30 12.773 2.890 -0.531 1.00 0.00 C ATOM 403 O VAL A 30 13.031 1.700 -0.350 1.00 0.00 O ATOM 404 CB VAL A 30 14.513 4.661 -0.280 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.577 5.644 0.408 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.223 3.785 0.741 1.00 0.00 C ATOM 0 H VAL A 30 12.918 5.591 -1.991 1.00 0.00 H new ATOM 0 HA VAL A 30 14.446 3.178 -1.845 1.00 0.00 H new ATOM 0 HB VAL A 30 15.267 5.232 -0.822 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.142 6.249 1.117 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.119 6.293 -0.338 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.799 5.095 0.938 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.765 4.415 1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.489 3.186 1.279 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.925 3.126 0.230 1.00 0.00 H new ATOM 416 N HIS A 31 11.658 3.464 -0.088 1.00 0.00 N ATOM 417 CA HIS A 31 10.652 2.710 0.651 1.00 0.00 C ATOM 418 C HIS A 31 10.124 1.547 -0.183 1.00 0.00 C ATOM 419 O HIS A 31 9.655 0.544 0.358 1.00 0.00 O ATOM 420 CB HIS A 31 9.497 3.625 1.059 1.00 0.00 C ATOM 421 CG HIS A 31 8.312 2.888 1.603 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.233 2.447 2.907 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.153 2.516 1.012 1.00 0.00 C ATOM 424 CE1 HIS A 31 7.078 1.835 3.094 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.403 1.863 1.959 1.00 0.00 N ATOM 0 H HIS A 31 11.429 4.448 -0.228 1.00 0.00 H new ATOM 0 HA HIS A 31 11.122 2.307 1.548 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.852 4.331 1.810 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.185 4.210 0.194 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.870 2.699 -0.014 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.742 1.388 4.018 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.476 1.465 1.810 1.00 0.00 H new ATOM 433 N HIS A 32 10.202 1.686 -1.503 1.00 0.00 N ATOM 434 CA HIS A 32 9.732 0.647 -2.411 1.00 0.00 C ATOM 435 C HIS A 32 10.583 -0.613 -2.281 1.00 0.00 C ATOM 436 O HIS A 32 10.058 -1.723 -2.192 1.00 0.00 O ATOM 437 CB HIS A 32 9.762 1.150 -3.855 1.00 0.00 C ATOM 438 CG HIS A 32 8.487 1.808 -4.285 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.422 2.716 -5.321 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.224 1.685 -3.815 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.174 3.124 -5.468 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.427 2.513 -4.567 1.00 0.00 N ATOM 0 H HIS A 32 10.587 2.509 -1.967 1.00 0.00 H new ATOM 0 HA HIS A 32 8.705 0.400 -2.142 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.583 1.858 -3.968 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.971 0.311 -4.519 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.214 3.024 -5.885 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.903 1.053 -3.000 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.824 3.836 -6.201 1.00 0.00 H new ATOM 450 N LYS A 33 11.899 -0.434 -2.272 1.00 0.00 N ATOM 451 CA LYS A 33 12.824 -1.555 -2.153 1.00 0.00 C ATOM 452 C LYS A 33 12.470 -2.427 -0.953 1.00 0.00 C ATOM 453 O LYS A 33 12.725 -3.632 -0.951 1.00 0.00 O ATOM 454 CB LYS A 33 14.261 -1.046 -2.022 1.00 0.00 C ATOM 455 CG LYS A 33 14.942 -0.795 -3.356 1.00 0.00 C ATOM 456 CD LYS A 33 14.691 0.619 -3.853 1.00 0.00 C ATOM 457 CE LYS A 33 15.711 1.596 -3.289 1.00 0.00 C ATOM 458 NZ LYS A 33 17.077 1.342 -3.824 1.00 0.00 N ATOM 0 H LYS A 33 12.350 0.478 -2.346 1.00 0.00 H new ATOM 0 HA LYS A 33 12.741 -2.160 -3.056 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.259 -0.121 -1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.845 -1.773 -1.457 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.015 -0.961 -3.255 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.577 -1.511 -4.092 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.733 0.636 -4.942 1.00 0.00 H new ATOM 0 HD3 LYS A 33 13.687 0.934 -3.567 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.410 2.615 -3.531 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.726 1.518 -2.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.646 2.209 -3.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.529 0.582 -3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.011 1.057 -4.822 1.00 0.00 H new ATOM 472 N LEU A 34 11.881 -1.811 0.066 1.00 0.00 N ATOM 473 CA LEU A 34 11.491 -2.532 1.273 1.00 0.00 C ATOM 474 C LEU A 34 10.380 -3.533 0.974 1.00 0.00 C ATOM 475 O LEU A 34 10.355 -4.633 1.529 1.00 0.00 O ATOM 476 CB LEU A 34 11.030 -1.549 2.351 1.00 0.00 C ATOM 477 CG LEU A 34 11.976 -0.383 2.645 1.00 0.00 C ATOM 478 CD1 LEU A 34 11.288 0.655 3.518 1.00 0.00 C ATOM 479 CD2 LEU A 34 13.249 -0.884 3.311 1.00 0.00 C ATOM 0 H LEU A 34 11.663 -0.815 0.081 1.00 0.00 H new ATOM 0 HA LEU A 34 12.361 -3.080 1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.064 -1.141 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.870 -2.103 3.276 1.00 0.00 H new ATOM 0 HG LEU A 34 12.246 0.088 1.700 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.976 1.477 3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.406 1.036 3.003 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.988 0.197 4.460 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.910 -0.041 3.513 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.998 -1.381 4.248 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.752 -1.590 2.650 1.00 0.00 H new ATOM 491 N HIS A 35 9.463 -3.147 0.093 1.00 0.00 N ATOM 492 CA HIS A 35 8.350 -4.012 -0.282 1.00 0.00 C ATOM 493 C HIS A 35 8.840 -5.202 -1.101 1.00 0.00 C ATOM 494 O HIS A 35 8.349 -6.321 -0.947 1.00 0.00 O ATOM 495 CB HIS A 35 7.310 -3.224 -1.079 1.00 0.00 C ATOM 496 CG HIS A 35 6.292 -2.539 -0.220 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.144 -3.159 0.226 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.255 -1.280 0.276 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.443 -2.310 0.958 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.096 -1.163 1.004 1.00 0.00 N ATOM 0 H HIS A 35 9.469 -2.241 -0.375 1.00 0.00 H new ATOM 0 HA HIS A 35 7.889 -4.387 0.632 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.820 -2.478 -1.689 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.799 -3.901 -1.764 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.877 -4.122 0.023 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.998 -0.511 0.127 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.498 -2.519 1.437 1.00 0.00 H new