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 71:sc= 0.115 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -1.11 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.87! C(o=-6.3!,f=-6.7!) USER MOD Set 1.5: A 32 HIS :FLIP no HD1:sc= -0.957 F(o=-7.8,f=-6.3) USER MOD Set 1.6: A 35 HIS : no HE2:sc= -0.503 K(o=-6.3,f=-8.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -15:sc= 0.312! USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.734 X(o=-0.73,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ -154:sc= -0.124 (180deg=-0.556) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.333 11.850 -4.078 1.00 0.00 N ATOM 139 CA PHE A 13 3.882 10.513 -4.275 1.00 0.00 C ATOM 140 C PHE A 13 3.287 9.528 -3.272 1.00 0.00 C ATOM 141 O PHE A 13 3.001 9.885 -2.129 1.00 0.00 O ATOM 142 CB PHE A 13 5.406 10.539 -4.138 1.00 0.00 C ATOM 143 CG PHE A 13 6.099 11.222 -5.283 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.379 10.531 -6.451 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.469 12.553 -5.191 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.017 11.157 -7.505 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.107 13.185 -6.242 1.00 0.00 C ATOM 148 CZ PHE A 13 7.380 12.486 -7.401 1.00 0.00 C ATOM 0 HA PHE A 13 3.620 10.184 -5.281 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.671 11.045 -3.210 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.773 9.516 -4.060 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.096 9.492 -6.539 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.257 13.104 -4.287 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.232 10.608 -8.410 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.391 14.223 -6.157 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.876 12.977 -8.225 1.00 0.00 H new ATOM 158 N LYS A 14 3.103 8.287 -3.709 1.00 0.00 N ATOM 159 CA LYS A 14 2.543 7.249 -2.852 1.00 0.00 C ATOM 160 C LYS A 14 2.971 5.864 -3.325 1.00 0.00 C ATOM 161 O LYS A 14 2.960 5.574 -4.521 1.00 0.00 O ATOM 162 CB LYS A 14 1.015 7.343 -2.833 1.00 0.00 C ATOM 163 CG LYS A 14 0.495 8.702 -2.396 1.00 0.00 C ATOM 164 CD LYS A 14 -1.020 8.775 -2.488 1.00 0.00 C ATOM 165 CE LYS A 14 -1.684 8.086 -1.306 1.00 0.00 C ATOM 166 NZ LYS A 14 -1.772 8.982 -0.120 1.00 0.00 N ATOM 0 H LYS A 14 3.334 7.975 -4.652 1.00 0.00 H new ATOM 0 HA LYS A 14 2.923 7.403 -1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.633 7.120 -3.829 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.621 6.579 -2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.808 8.900 -1.371 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.936 9.479 -3.020 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.333 9.818 -2.525 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.352 8.309 -3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.685 7.761 -1.590 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.120 7.191 -1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.230 8.476 0.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.816 9.272 0.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.331 9.825 -0.362 1.00 0.00 H new ATOM 180 N CYS A 15 3.347 5.010 -2.378 1.00 0.00 N ATOM 181 CA CYS A 15 3.779 3.655 -2.696 1.00 0.00 C ATOM 182 C CYS A 15 2.663 2.878 -3.390 1.00 0.00 C ATOM 183 O CYS A 15 1.567 2.728 -2.849 1.00 0.00 O ATOM 184 CB CYS A 15 4.210 2.922 -1.425 1.00 0.00 C ATOM 185 SG CYS A 15 5.176 1.408 -1.730 1.00 0.00 S ATOM 0 H CYS A 15 3.361 5.234 -1.383 1.00 0.00 H new ATOM 0 HA CYS A 15 4.629 3.722 -3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.802 3.600 -0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.322 2.663 -0.849 1.00 0.00 H new ATOM 0 HG CYS A 15 6.357 1.728 -2.170 1.00 0.00 H new ATOM 190 N VAL A 16 2.950 2.386 -4.591 1.00 0.00 N ATOM 191 CA VAL A 16 1.973 1.624 -5.359 1.00 0.00 C ATOM 192 C VAL A 16 1.775 0.232 -4.768 1.00 0.00 C ATOM 193 O VAL A 16 0.950 -0.544 -5.249 1.00 0.00 O ATOM 194 CB VAL A 16 2.400 1.488 -6.833 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.602 0.565 -6.958 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.240 0.983 -7.678 1.00 0.00 C ATOM 0 H VAL A 16 3.852 2.502 -5.053 1.00 0.00 H new ATOM 0 HA VAL A 16 1.033 2.174 -5.310 1.00 0.00 H new ATOM 0 HB VAL A 16 2.688 2.472 -7.202 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.889 0.481 -8.006 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.435 0.973 -6.385 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.345 -0.422 -6.572 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.559 0.893 -8.716 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.920 0.008 -7.311 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.410 1.686 -7.613 1.00 0.00 H new ATOM 206 N GLU A 17 2.536 -0.075 -3.722 1.00 0.00 N ATOM 207 CA GLU A 17 2.443 -1.374 -3.066 1.00 0.00 C ATOM 208 C GLU A 17 1.515 -1.307 -1.856 1.00 0.00 C ATOM 209 O GLU A 17 0.759 -2.241 -1.587 1.00 0.00 O ATOM 210 CB GLU A 17 3.831 -1.851 -2.632 1.00 0.00 C ATOM 211 CG GLU A 17 4.837 -1.909 -3.769 1.00 0.00 C ATOM 212 CD GLU A 17 4.728 -3.184 -4.581 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.329 -4.220 -4.008 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.040 -3.148 -5.790 1.00 0.00 O ATOM 0 H GLU A 17 3.223 0.557 -3.311 1.00 0.00 H new ATOM 0 HA GLU A 17 2.029 -2.085 -3.781 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.209 -1.184 -1.857 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.743 -2.841 -2.185 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.688 -1.051 -4.425 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.845 -1.827 -3.362 1.00 0.00 H new ATOM 221 N CYS A 18 1.579 -0.196 -1.130 1.00 0.00 N ATOM 222 CA CYS A 18 0.747 -0.006 0.052 1.00 0.00 C ATOM 223 C CYS A 18 -0.040 1.298 -0.041 1.00 0.00 C ATOM 224 O CYS A 18 -1.182 1.380 0.411 1.00 0.00 O ATOM 225 CB CYS A 18 1.610 -0.004 1.315 1.00 0.00 C ATOM 226 SG CYS A 18 2.959 1.220 1.292 1.00 0.00 S ATOM 0 H CYS A 18 2.199 0.587 -1.340 1.00 0.00 H new ATOM 0 HA CYS A 18 0.040 -0.834 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.972 0.190 2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.037 -0.997 1.452 1.00 0.00 H new ATOM 0 HG CYS A 18 3.723 1.005 0.262 1.00 0.00 H new ATOM 231 N GLY A 19 0.579 2.316 -0.632 1.00 0.00 N ATOM 232 CA GLY A 19 -0.078 3.602 -0.774 1.00 0.00 C ATOM 233 C GLY A 19 0.469 4.641 0.185 1.00 0.00 C ATOM 234 O GLY A 19 -0.209 5.617 0.508 1.00 0.00 O ATOM 0 H GLY A 19 1.523 2.273 -1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.043 3.957 -1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.148 3.481 -0.603 1.00 0.00 H new ATOM 238 N LYS A 20 1.698 4.433 0.643 1.00 0.00 N ATOM 239 CA LYS A 20 2.337 5.358 1.571 1.00 0.00 C ATOM 240 C LYS A 20 2.260 6.790 1.050 1.00 0.00 C ATOM 241 O LYS A 20 1.639 7.055 0.022 1.00 0.00 O ATOM 242 CB LYS A 20 3.799 4.963 1.793 1.00 0.00 C ATOM 243 CG LYS A 20 4.372 5.467 3.106 1.00 0.00 C ATOM 244 CD LYS A 20 5.374 4.485 3.691 1.00 0.00 C ATOM 245 CE LYS A 20 5.324 4.477 5.211 1.00 0.00 C ATOM 246 NZ LYS A 20 5.689 3.146 5.771 1.00 0.00 N ATOM 0 H LYS A 20 2.273 3.630 0.386 1.00 0.00 H new ATOM 0 HA LYS A 20 1.805 5.306 2.521 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.882 3.877 1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.400 5.351 0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.856 6.431 2.947 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.563 5.630 3.818 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.166 3.484 3.314 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.379 4.748 3.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.005 5.234 5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.322 4.748 5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.643 3.182 6.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.024 2.427 5.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.655 2.898 5.476 1.00 0.00 H new ATOM 260 N GLY A 21 2.898 7.711 1.768 1.00 0.00 N ATOM 261 CA GLY A 21 2.890 9.104 1.361 1.00 0.00 C ATOM 262 C GLY A 21 4.261 9.743 1.457 1.00 0.00 C ATOM 263 O GLY A 21 4.858 9.791 2.533 1.00 0.00 O ATOM 0 H GLY A 21 3.419 7.517 2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.529 9.178 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.190 9.658 1.986 1.00 0.00 H new ATOM 267 N PHE A 22 4.763 10.235 0.330 1.00 0.00 N ATOM 268 CA PHE A 22 6.074 10.872 0.290 1.00 0.00 C ATOM 269 C PHE A 22 6.000 12.226 -0.410 1.00 0.00 C ATOM 270 O PHE A 22 5.113 12.466 -1.229 1.00 0.00 O ATOM 271 CB PHE A 22 7.083 9.970 -0.424 1.00 0.00 C ATOM 272 CG PHE A 22 7.213 8.608 0.196 1.00 0.00 C ATOM 273 CD1 PHE A 22 8.045 8.406 1.286 1.00 0.00 C ATOM 274 CD2 PHE A 22 6.504 7.531 -0.310 1.00 0.00 C ATOM 275 CE1 PHE A 22 8.167 7.154 1.858 1.00 0.00 C ATOM 276 CE2 PHE A 22 6.622 6.277 0.258 1.00 0.00 C ATOM 277 CZ PHE A 22 7.454 6.088 1.344 1.00 0.00 C ATOM 0 H PHE A 22 4.282 10.205 -0.569 1.00 0.00 H new ATOM 0 HA PHE A 22 6.404 11.031 1.317 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.785 9.859 -1.467 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.059 10.456 -0.421 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.604 9.236 1.693 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.851 7.673 -1.159 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.819 7.009 2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.064 5.446 -0.147 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.547 5.109 1.791 1.00 0.00 H new ATOM 287 N SER A 23 6.939 13.108 -0.082 1.00 0.00 N ATOM 288 CA SER A 23 6.979 14.439 -0.676 1.00 0.00 C ATOM 289 C SER A 23 7.988 14.494 -1.819 1.00 0.00 C ATOM 290 O SER A 23 7.990 15.434 -2.614 1.00 0.00 O ATOM 291 CB SER A 23 7.335 15.483 0.385 1.00 0.00 C ATOM 292 OG SER A 23 7.548 16.754 -0.203 1.00 0.00 O ATOM 0 H SER A 23 7.682 12.925 0.592 1.00 0.00 H new ATOM 0 HA SER A 23 5.990 14.661 -1.077 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.532 15.548 1.119 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.232 15.171 0.920 1.00 0.00 H new ATOM 0 HG SER A 23 7.656 16.652 -1.172 1.00 0.00 H new ATOM 298 N ARG A 24 8.844 13.480 -1.894 1.00 0.00 N ATOM 299 CA ARG A 24 9.859 13.413 -2.938 1.00 0.00 C ATOM 300 C ARG A 24 9.879 12.033 -3.589 1.00 0.00 C ATOM 301 O ARG A 24 9.617 11.023 -2.934 1.00 0.00 O ATOM 302 CB ARG A 24 11.238 13.736 -2.360 1.00 0.00 C ATOM 303 CG ARG A 24 12.385 13.401 -3.299 1.00 0.00 C ATOM 304 CD ARG A 24 13.689 13.209 -2.539 1.00 0.00 C ATOM 305 NE ARG A 24 14.134 14.443 -1.896 1.00 0.00 N ATOM 306 CZ ARG A 24 15.067 14.484 -0.951 1.00 0.00 C ATOM 307 NH1 ARG A 24 15.650 13.366 -0.541 1.00 0.00 N ATOM 308 NH2 ARG A 24 15.418 15.645 -0.415 1.00 0.00 N ATOM 0 H ARG A 24 8.855 12.694 -1.244 1.00 0.00 H new ATOM 0 HA ARG A 24 9.610 14.152 -3.700 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.280 14.797 -2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.370 13.186 -1.428 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.149 12.493 -3.854 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.503 14.200 -4.031 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.558 12.434 -1.784 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.460 12.859 -3.225 1.00 0.00 H new ATOM 0 HE ARG A 24 13.705 15.321 -2.189 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.383 12.471 -0.951 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.366 13.401 0.185 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.972 16.507 -0.728 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.134 15.676 0.310 1.00 0.00 H new ATOM 322 N ARG A 25 10.191 11.997 -4.880 1.00 0.00 N ATOM 323 CA ARG A 25 10.243 10.742 -5.619 1.00 0.00 C ATOM 324 C ARG A 25 11.150 9.735 -4.917 1.00 0.00 C ATOM 325 O ARG A 25 10.701 8.669 -4.496 1.00 0.00 O ATOM 326 CB ARG A 25 10.741 10.985 -7.045 1.00 0.00 C ATOM 327 CG ARG A 25 10.384 9.870 -8.014 1.00 0.00 C ATOM 328 CD ARG A 25 10.964 10.126 -9.396 1.00 0.00 C ATOM 329 NE ARG A 25 10.314 11.251 -10.063 1.00 0.00 N ATOM 330 CZ ARG A 25 9.135 11.164 -10.669 1.00 0.00 C ATOM 331 NH1 ARG A 25 8.480 10.011 -10.692 1.00 0.00 N ATOM 332 NH2 ARG A 25 8.608 12.232 -11.253 1.00 0.00 N ATOM 0 H ARG A 25 10.412 12.823 -5.436 1.00 0.00 H new ATOM 0 HA ARG A 25 9.234 10.331 -5.659 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.322 11.922 -7.412 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.824 11.106 -7.027 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.758 8.920 -7.631 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.300 9.781 -8.084 1.00 0.00 H new ATOM 0 HD2 ARG A 25 12.032 10.324 -9.310 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.854 9.230 -10.007 1.00 0.00 H new ATOM 0 HE ARG A 25 10.791 12.152 -10.064 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.881 9.187 -10.243 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.575 9.948 -11.158 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.108 13.121 -11.237 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.703 12.164 -11.718 1.00 0.00 H new ATOM 346 N SER A 26 12.428 10.081 -4.797 1.00 0.00 N ATOM 347 CA SER A 26 13.398 9.206 -4.150 1.00 0.00 C ATOM 348 C SER A 26 12.865 8.695 -2.815 1.00 0.00 C ATOM 349 O SER A 26 12.897 7.496 -2.539 1.00 0.00 O ATOM 350 CB SER A 26 14.720 9.946 -3.935 1.00 0.00 C ATOM 351 OG SER A 26 15.715 9.075 -3.424 1.00 0.00 O ATOM 0 H SER A 26 12.815 10.960 -5.139 1.00 0.00 H new ATOM 0 HA SER A 26 13.570 8.351 -4.803 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.058 10.375 -4.878 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.568 10.775 -3.244 1.00 0.00 H new ATOM 0 HG SER A 26 16.550 9.571 -3.297 1.00 0.00 H new ATOM 357 N ALA A 27 12.375 9.615 -1.990 1.00 0.00 N ATOM 358 CA ALA A 27 11.833 9.259 -0.685 1.00 0.00 C ATOM 359 C ALA A 27 10.861 8.089 -0.794 1.00 0.00 C ATOM 360 O ALA A 27 10.747 7.275 0.123 1.00 0.00 O ATOM 361 CB ALA A 27 11.146 10.461 -0.053 1.00 0.00 C ATOM 0 H ALA A 27 12.342 10.612 -2.203 1.00 0.00 H new ATOM 0 HA ALA A 27 12.661 8.951 -0.047 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.746 10.181 0.921 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.867 11.269 0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.332 10.795 -0.697 1.00 0.00 H new ATOM 367 N LEU A 28 10.162 8.011 -1.921 1.00 0.00 N ATOM 368 CA LEU A 28 9.198 6.940 -2.151 1.00 0.00 C ATOM 369 C LEU A 28 9.875 5.721 -2.770 1.00 0.00 C ATOM 370 O LEU A 28 9.531 4.582 -2.458 1.00 0.00 O ATOM 371 CB LEU A 28 8.070 7.428 -3.061 1.00 0.00 C ATOM 372 CG LEU A 28 7.285 6.343 -3.798 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.792 5.285 -2.823 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.118 6.954 -4.560 1.00 0.00 C ATOM 0 H LEU A 28 10.245 8.676 -2.690 1.00 0.00 H new ATOM 0 HA LEU A 28 8.779 6.650 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.371 8.009 -2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.495 8.107 -3.801 1.00 0.00 H new ATOM 0 HG LEU A 28 7.951 5.864 -4.516 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.235 4.521 -3.366 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.645 4.826 -2.323 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.142 5.749 -2.081 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.570 6.167 -5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.452 7.460 -3.861 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.495 7.673 -5.287 1.00 0.00 H new ATOM 386 N ASN A 29 10.842 5.970 -3.647 1.00 0.00 N ATOM 387 CA ASN A 29 11.569 4.893 -4.309 1.00 0.00 C ATOM 388 C ASN A 29 12.384 4.088 -3.302 1.00 0.00 C ATOM 389 O ASN A 29 12.568 2.881 -3.459 1.00 0.00 O ATOM 390 CB ASN A 29 12.491 5.461 -5.390 1.00 0.00 C ATOM 391 CG ASN A 29 11.725 5.968 -6.596 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.648 5.464 -6.918 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.277 6.970 -7.270 1.00 0.00 N ATOM 0 H ASN A 29 11.140 6.908 -3.916 1.00 0.00 H new ATOM 0 HA ASN A 29 10.841 4.229 -4.774 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.081 6.275 -4.969 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.193 4.690 -5.707 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.807 7.353 -8.090 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.171 7.357 -6.967 1.00 0.00 H new ATOM 400 N VAL A 30 12.870 4.764 -2.266 1.00 0.00 N ATOM 401 CA VAL A 30 13.664 4.112 -1.231 1.00 0.00 C ATOM 402 C VAL A 30 12.803 3.183 -0.382 1.00 0.00 C ATOM 403 O VAL A 30 13.210 2.067 -0.057 1.00 0.00 O ATOM 404 CB VAL A 30 14.346 5.144 -0.313 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.308 6.027 0.362 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.216 4.444 0.721 1.00 0.00 C ATOM 0 H VAL A 30 12.728 5.764 -2.121 1.00 0.00 H new ATOM 0 HA VAL A 30 14.430 3.528 -1.741 1.00 0.00 H new ATOM 0 HB VAL A 30 14.987 5.780 -0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.809 6.750 1.006 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.731 6.556 -0.397 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.639 5.409 0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.690 5.188 1.361 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.598 3.783 1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.984 3.859 0.215 1.00 0.00 H new ATOM 416 N HIS A 31 11.611 3.651 -0.025 1.00 0.00 N ATOM 417 CA HIS A 31 10.692 2.862 0.786 1.00 0.00 C ATOM 418 C HIS A 31 10.319 1.563 0.077 1.00 0.00 C ATOM 419 O HIS A 31 9.986 0.567 0.719 1.00 0.00 O ATOM 420 CB HIS A 31 9.430 3.668 1.095 1.00 0.00 C ATOM 421 CG HIS A 31 8.252 2.820 1.465 1.00 0.00 C ATOM 422 ND1 HIS A 31 7.979 2.435 2.760 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.273 2.282 0.700 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.884 1.696 2.776 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.436 1.589 1.538 1.00 0.00 N ATOM 0 H HIS A 31 11.259 4.573 -0.285 1.00 0.00 H new ATOM 0 HA HIS A 31 11.194 2.614 1.721 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.641 4.358 1.912 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.173 4.272 0.225 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.170 2.380 -0.371 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.432 1.255 3.652 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.603 1.075 1.251 1.00 0.00 H new ATOM 433 N HIS A 32 10.377 1.582 -1.251 1.00 0.00 N ATOM 434 CA HIS A 32 10.045 0.407 -2.048 1.00 0.00 C ATOM 435 C HIS A 32 10.953 -0.766 -1.689 1.00 0.00 C ATOM 436 O HIS A 32 10.494 -1.899 -1.545 1.00 0.00 O ATOM 437 CB HIS A 32 10.166 0.724 -3.538 1.00 0.00 C ATOM 438 CG HIS A 32 8.946 1.375 -4.113 1.00 0.00 C ATOM 439 ND1 HIS A 32 7.884 1.955 -3.508 1.00 0.00 N flip ATOM 440 CD2 HIS A 32 8.717 1.479 -5.469 1.00 0.00 C flip ATOM 441 CE1 HIS A 32 7.041 2.397 -4.499 1.00 0.00 C flip ATOM 442 NE2 HIS A 32 7.567 2.098 -5.673 1.00 0.00 N flip ATOM 0 H HIS A 32 10.651 2.398 -1.798 1.00 0.00 H new ATOM 0 HA HIS A 32 9.015 0.127 -1.827 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.024 1.378 -3.693 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.366 -0.199 -4.082 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.375 1.112 -6.243 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.101 2.906 -4.343 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.156 2.309 -6.582 1.00 0.00 H new ATOM 450 N LYS A 33 12.244 -0.487 -1.548 1.00 0.00 N ATOM 451 CA LYS A 33 13.218 -1.517 -1.207 1.00 0.00 C ATOM 452 C LYS A 33 12.678 -2.434 -0.114 1.00 0.00 C ATOM 453 O LYS A 33 12.986 -3.626 -0.081 1.00 0.00 O ATOM 454 CB LYS A 33 14.529 -0.877 -0.748 1.00 0.00 C ATOM 455 CG LYS A 33 15.537 -0.684 -1.869 1.00 0.00 C ATOM 456 CD LYS A 33 15.472 0.722 -2.442 1.00 0.00 C ATOM 457 CE LYS A 33 14.505 0.802 -3.613 1.00 0.00 C ATOM 458 NZ LYS A 33 14.963 -0.019 -4.768 1.00 0.00 N ATOM 0 H LYS A 33 12.641 0.445 -1.665 1.00 0.00 H new ATOM 0 HA LYS A 33 13.406 -2.114 -2.099 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.312 0.090 -0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.975 -1.499 0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.542 -0.879 -1.494 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.346 -1.409 -2.660 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.161 1.419 -1.664 1.00 0.00 H new ATOM 0 HD3 LYS A 33 16.466 1.030 -2.768 1.00 0.00 H new ATOM 0 HE2 LYS A 33 13.520 0.462 -3.294 1.00 0.00 H new ATOM 0 HE3 LYS A 33 14.398 1.841 -3.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.573 0.373 -5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.002 -0.005 -4.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 14.635 -0.999 -4.649 1.00 0.00 H new ATOM 472 N LEU A 34 11.871 -1.872 0.779 1.00 0.00 N ATOM 473 CA LEU A 34 11.287 -2.639 1.874 1.00 0.00 C ATOM 474 C LEU A 34 10.374 -3.739 1.341 1.00 0.00 C ATOM 475 O LEU A 34 10.387 -4.866 1.837 1.00 0.00 O ATOM 476 CB LEU A 34 10.502 -1.717 2.808 1.00 0.00 C ATOM 477 CG LEU A 34 11.258 -0.499 3.340 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.285 0.553 3.848 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.224 -0.911 4.441 1.00 0.00 C ATOM 0 H LEU A 34 11.606 -0.887 0.766 1.00 0.00 H new ATOM 0 HA LEU A 34 12.099 -3.104 2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.615 -1.367 2.279 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.155 -2.304 3.658 1.00 0.00 H new ATOM 0 HG LEU A 34 11.834 -0.066 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 34 10.841 1.412 4.223 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.633 0.870 3.034 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.682 0.132 4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.754 -0.032 4.808 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.669 -1.368 5.260 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.943 -1.628 4.045 1.00 0.00 H new ATOM 491 N HIS A 35 9.583 -3.405 0.326 1.00 0.00 N ATOM 492 CA HIS A 35 8.665 -4.365 -0.277 1.00 0.00 C ATOM 493 C HIS A 35 9.430 -5.445 -1.035 1.00 0.00 C ATOM 494 O HIS A 35 9.305 -6.634 -0.739 1.00 0.00 O ATOM 495 CB HIS A 35 7.696 -3.652 -1.220 1.00 0.00 C ATOM 496 CG HIS A 35 6.596 -2.924 -0.511 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.509 -3.563 0.049 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.420 -1.604 -0.270 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.712 -2.666 0.601 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.242 -1.470 0.422 1.00 0.00 N ATOM 0 H HIS A 35 9.559 -2.477 -0.096 1.00 0.00 H new ATOM 0 HA HIS A 35 8.098 -4.841 0.523 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.253 -2.943 -1.833 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.258 -4.384 -1.898 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.346 -4.570 0.038 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.083 -0.805 -0.567 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.784 -2.875 1.112 1.00 0.00 H new