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 -11:sc= -1.07 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -2.09 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.86! C(o=-14!,f=-14!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -5.94! C(o=-14!,f=-15!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.13 X(o=-14,f=-14) 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= -0.207 X(o=-0.21,f=-0.25) USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= -0.167 (180deg=-0.285) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.397 11.681 -4.119 1.00 0.00 N ATOM 139 CA PHE A 13 4.057 10.385 -4.228 1.00 0.00 C ATOM 140 C PHE A 13 3.462 9.387 -3.239 1.00 0.00 C ATOM 141 O PHE A 13 3.102 9.745 -2.118 1.00 0.00 O ATOM 142 CB PHE A 13 5.560 10.531 -3.980 1.00 0.00 C ATOM 143 CG PHE A 13 6.274 11.293 -5.060 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.770 10.639 -6.176 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.449 12.664 -4.959 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.428 11.337 -7.170 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.106 13.368 -5.951 1.00 0.00 C ATOM 148 CZ PHE A 13 7.595 12.704 -7.058 1.00 0.00 C ATOM 0 HA PHE A 13 3.898 10.008 -5.238 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.716 11.036 -3.027 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.004 9.539 -3.892 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.641 9.571 -6.270 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.068 13.189 -4.095 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.812 10.815 -8.034 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.236 14.436 -5.860 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.107 13.252 -7.835 1.00 0.00 H new ATOM 158 N LYS A 14 3.361 8.131 -3.664 1.00 0.00 N ATOM 159 CA LYS A 14 2.811 7.079 -2.818 1.00 0.00 C ATOM 160 C LYS A 14 3.283 5.705 -3.282 1.00 0.00 C ATOM 161 O LYS A 14 3.414 5.455 -4.480 1.00 0.00 O ATOM 162 CB LYS A 14 1.281 7.135 -2.828 1.00 0.00 C ATOM 163 CG LYS A 14 0.721 8.516 -2.535 1.00 0.00 C ATOM 164 CD LYS A 14 -0.798 8.506 -2.499 1.00 0.00 C ATOM 165 CE LYS A 14 -1.319 8.018 -1.156 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.758 8.351 -0.965 1.00 0.00 N ATOM 0 H LYS A 14 3.653 7.818 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 14 3.168 7.242 -1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.920 6.805 -3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.895 6.432 -2.090 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.106 8.870 -1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.063 9.217 -3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.174 9.510 -2.694 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.178 7.864 -3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.183 6.939 -1.084 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.733 8.467 -0.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.075 8.002 -0.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.884 9.382 -1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.321 7.902 -1.715 1.00 0.00 H new ATOM 180 N CYS A 15 3.536 4.817 -2.326 1.00 0.00 N ATOM 181 CA CYS A 15 3.992 3.468 -2.636 1.00 0.00 C ATOM 182 C CYS A 15 2.941 2.710 -3.441 1.00 0.00 C ATOM 183 O CYS A 15 1.758 2.716 -3.099 1.00 0.00 O ATOM 184 CB CYS A 15 4.312 2.706 -1.348 1.00 0.00 C ATOM 185 SG CYS A 15 5.152 1.113 -1.616 1.00 0.00 S ATOM 0 H CYS A 15 3.433 5.008 -1.329 1.00 0.00 H new ATOM 0 HA CYS A 15 4.898 3.547 -3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.939 3.333 -0.714 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.385 2.528 -0.804 1.00 0.00 H new ATOM 0 HG CYS A 15 5.116 0.811 -2.880 1.00 0.00 H new ATOM 190 N VAL A 16 3.381 2.057 -4.513 1.00 0.00 N ATOM 191 CA VAL A 16 2.479 1.293 -5.366 1.00 0.00 C ATOM 192 C VAL A 16 2.188 -0.079 -4.768 1.00 0.00 C ATOM 193 O VAL A 16 1.568 -0.927 -5.410 1.00 0.00 O ATOM 194 CB VAL A 16 3.063 1.111 -6.780 1.00 0.00 C ATOM 195 CG1 VAL A 16 4.217 0.120 -6.757 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.981 0.661 -7.749 1.00 0.00 C ATOM 0 H VAL A 16 4.356 2.042 -4.811 1.00 0.00 H new ATOM 0 HA VAL A 16 1.551 1.861 -5.435 1.00 0.00 H new ATOM 0 HB VAL A 16 3.448 2.072 -7.123 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.617 0.004 -7.764 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.001 0.489 -6.096 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.861 -0.844 -6.395 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.411 0.537 -8.743 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.564 -0.289 -7.413 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.191 1.411 -7.786 1.00 0.00 H new ATOM 206 N GLU A 17 2.638 -0.289 -3.535 1.00 0.00 N ATOM 207 CA GLU A 17 2.425 -1.559 -2.851 1.00 0.00 C ATOM 208 C GLU A 17 1.475 -1.388 -1.669 1.00 0.00 C ATOM 209 O GLU A 17 0.696 -2.286 -1.349 1.00 0.00 O ATOM 210 CB GLU A 17 3.759 -2.133 -2.368 1.00 0.00 C ATOM 211 CG GLU A 17 4.777 -2.324 -3.479 1.00 0.00 C ATOM 212 CD GLU A 17 4.442 -3.494 -4.383 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.851 -4.476 -3.887 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.772 -3.429 -5.586 1.00 0.00 O ATOM 0 H GLU A 17 3.152 0.403 -2.990 1.00 0.00 H new ATOM 0 HA GLU A 17 1.974 -2.253 -3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.179 -1.469 -1.613 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.578 -3.093 -1.884 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.833 -1.413 -4.075 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.763 -2.479 -3.041 1.00 0.00 H new ATOM 221 N CYS A 18 1.545 -0.228 -1.025 1.00 0.00 N ATOM 222 CA CYS A 18 0.693 0.063 0.122 1.00 0.00 C ATOM 223 C CYS A 18 -0.023 1.398 -0.057 1.00 0.00 C ATOM 224 O CYS A 18 -1.151 1.576 0.402 1.00 0.00 O ATOM 225 CB CYS A 18 1.522 0.084 1.408 1.00 0.00 C ATOM 226 SG CYS A 18 2.816 1.367 1.437 1.00 0.00 S ATOM 0 H CYS A 18 2.183 0.526 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.057 -0.724 0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.854 0.237 2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.989 -0.892 1.543 1.00 0.00 H new ATOM 0 HG CYS A 18 3.462 1.307 2.564 1.00 0.00 H new ATOM 231 N GLY A 19 0.642 2.335 -0.727 1.00 0.00 N ATOM 232 CA GLY A 19 0.054 3.642 -0.955 1.00 0.00 C ATOM 233 C GLY A 19 0.559 4.683 0.023 1.00 0.00 C ATOM 234 O GLY A 19 -0.176 5.594 0.407 1.00 0.00 O ATOM 0 H GLY A 19 1.577 2.212 -1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.277 3.965 -1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.031 3.568 -0.875 1.00 0.00 H new ATOM 238 N LYS A 20 1.817 4.550 0.430 1.00 0.00 N ATOM 239 CA LYS A 20 2.420 5.486 1.371 1.00 0.00 C ATOM 240 C LYS A 20 2.231 6.926 0.903 1.00 0.00 C ATOM 241 O LYS A 20 1.549 7.182 -0.088 1.00 0.00 O ATOM 242 CB LYS A 20 3.911 5.184 1.537 1.00 0.00 C ATOM 243 CG LYS A 20 4.223 4.289 2.723 1.00 0.00 C ATOM 244 CD LYS A 20 4.419 5.096 3.995 1.00 0.00 C ATOM 245 CE LYS A 20 5.811 5.705 4.060 1.00 0.00 C ATOM 246 NZ LYS A 20 5.949 6.655 5.198 1.00 0.00 N ATOM 0 H LYS A 20 2.439 3.802 0.122 1.00 0.00 H new ATOM 0 HA LYS A 20 1.922 5.367 2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.280 4.710 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.453 6.123 1.649 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.411 3.576 2.865 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.123 3.710 2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.672 5.888 4.043 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.260 4.455 4.862 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.551 4.910 4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.024 6.224 3.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.912 7.048 5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.261 7.427 5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.771 6.154 6.092 1.00 0.00 H new ATOM 260 N GLY A 21 2.841 7.862 1.623 1.00 0.00 N ATOM 261 CA GLY A 21 2.728 9.264 1.265 1.00 0.00 C ATOM 262 C GLY A 21 4.048 10.001 1.382 1.00 0.00 C ATOM 263 O GLY A 21 4.486 10.332 2.484 1.00 0.00 O ATOM 0 H GLY A 21 3.411 7.675 2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.359 9.346 0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.990 9.742 1.909 1.00 0.00 H new ATOM 267 N PHE A 22 4.685 10.256 0.244 1.00 0.00 N ATOM 268 CA PHE A 22 5.964 10.956 0.224 1.00 0.00 C ATOM 269 C PHE A 22 5.853 12.270 -0.542 1.00 0.00 C ATOM 270 O PHE A 22 4.982 12.431 -1.397 1.00 0.00 O ATOM 271 CB PHE A 22 7.042 10.073 -0.408 1.00 0.00 C ATOM 272 CG PHE A 22 7.033 8.660 0.100 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.227 7.702 -0.493 1.00 0.00 C ATOM 274 CD2 PHE A 22 7.831 8.289 1.170 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.216 6.400 -0.029 1.00 0.00 C ATOM 276 CE2 PHE A 22 7.825 6.988 1.638 1.00 0.00 C ATOM 277 CZ PHE A 22 7.016 6.043 1.039 1.00 0.00 C ATOM 0 H PHE A 22 4.336 9.988 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 22 6.244 11.179 1.253 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.904 10.063 -1.489 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.020 10.514 -0.216 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.599 7.976 -1.328 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.465 9.024 1.644 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.583 5.663 -0.501 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.453 6.711 2.472 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.009 5.027 1.405 1.00 0.00 H new ATOM 287 N SER A 23 6.742 13.208 -0.230 1.00 0.00 N ATOM 288 CA SER A 23 6.742 14.511 -0.885 1.00 0.00 C ATOM 289 C SER A 23 7.532 14.462 -2.189 1.00 0.00 C ATOM 290 O SER A 23 7.241 15.199 -3.132 1.00 0.00 O ATOM 291 CB SER A 23 7.334 15.572 0.044 1.00 0.00 C ATOM 292 OG SER A 23 6.352 16.076 0.933 1.00 0.00 O ATOM 0 H SER A 23 7.472 13.090 0.473 1.00 0.00 H new ATOM 0 HA SER A 23 5.710 14.775 -1.115 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.158 15.142 0.613 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.747 16.389 -0.548 1.00 0.00 H new ATOM 0 HG SER A 23 6.756 16.751 1.517 1.00 0.00 H new ATOM 298 N ARG A 24 8.533 13.589 -2.235 1.00 0.00 N ATOM 299 CA ARG A 24 9.367 13.445 -3.423 1.00 0.00 C ATOM 300 C ARG A 24 9.431 11.986 -3.867 1.00 0.00 C ATOM 301 O ARG A 24 8.970 11.090 -3.160 1.00 0.00 O ATOM 302 CB ARG A 24 10.778 13.968 -3.148 1.00 0.00 C ATOM 303 CG ARG A 24 11.324 13.562 -1.789 1.00 0.00 C ATOM 304 CD ARG A 24 12.748 14.058 -1.590 1.00 0.00 C ATOM 305 NE ARG A 24 13.376 13.462 -0.414 1.00 0.00 N ATOM 306 CZ ARG A 24 13.177 13.897 0.825 1.00 0.00 C ATOM 307 NH1 ARG A 24 12.371 14.926 1.049 1.00 0.00 N ATOM 308 NH2 ARG A 24 13.784 13.303 1.844 1.00 0.00 N ATOM 0 H ARG A 24 8.786 12.971 -1.464 1.00 0.00 H new ATOM 0 HA ARG A 24 8.920 14.032 -4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.450 13.602 -3.924 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.773 15.056 -3.218 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.684 13.964 -1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.299 12.476 -1.695 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.340 13.824 -2.475 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.743 15.143 -1.487 1.00 0.00 H new ATOM 0 HE ARG A 24 14.002 12.668 -0.552 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.902 15.386 0.269 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.220 15.258 2.002 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.405 12.511 1.677 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.630 13.638 2.795 1.00 0.00 H new ATOM 322 N ARG A 25 10.006 11.757 -5.044 1.00 0.00 N ATOM 323 CA ARG A 25 10.129 10.408 -5.583 1.00 0.00 C ATOM 324 C ARG A 25 11.148 9.596 -4.789 1.00 0.00 C ATOM 325 O ARG A 25 10.885 8.455 -4.408 1.00 0.00 O ATOM 326 CB ARG A 25 10.540 10.461 -7.056 1.00 0.00 C ATOM 327 CG ARG A 25 11.843 11.204 -7.299 1.00 0.00 C ATOM 328 CD ARG A 25 11.867 11.854 -8.673 1.00 0.00 C ATOM 329 NE ARG A 25 11.924 10.864 -9.745 1.00 0.00 N ATOM 330 CZ ARG A 25 11.784 11.165 -11.032 1.00 0.00 C ATOM 331 NH1 ARG A 25 11.581 12.421 -11.404 1.00 0.00 N ATOM 332 NH2 ARG A 25 11.849 10.208 -11.949 1.00 0.00 N ATOM 0 H ARG A 25 10.393 12.487 -5.641 1.00 0.00 H new ATOM 0 HA ARG A 25 9.158 9.920 -5.500 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.636 9.443 -7.434 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.746 10.940 -7.629 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.976 11.967 -6.532 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.680 10.512 -7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.978 12.472 -8.797 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.729 12.517 -8.745 1.00 0.00 H new ATOM 0 HE ARG A 25 12.080 9.888 -9.492 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.532 13.159 -10.702 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.474 12.649 -12.392 1.00 0.00 H new ATOM 0 HH21 ARG A 25 12.006 9.241 -11.666 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.741 10.440 -12.936 1.00 0.00 H new ATOM 346 N SER A 26 12.310 10.191 -4.543 1.00 0.00 N ATOM 347 CA SER A 26 13.370 9.521 -3.798 1.00 0.00 C ATOM 348 C SER A 26 12.811 8.840 -2.552 1.00 0.00 C ATOM 349 O SER A 26 12.904 7.622 -2.403 1.00 0.00 O ATOM 350 CB SER A 26 14.455 10.524 -3.401 1.00 0.00 C ATOM 351 OG SER A 26 15.691 9.871 -3.164 1.00 0.00 O ATOM 0 H SER A 26 12.542 11.136 -4.849 1.00 0.00 H new ATOM 0 HA SER A 26 13.808 8.759 -4.442 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.577 11.264 -4.191 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.147 11.062 -2.505 1.00 0.00 H new ATOM 0 HG SER A 26 16.368 10.534 -2.914 1.00 0.00 H new ATOM 357 N ALA A 27 12.231 9.636 -1.660 1.00 0.00 N ATOM 358 CA ALA A 27 11.655 9.112 -0.428 1.00 0.00 C ATOM 359 C ALA A 27 10.747 7.919 -0.711 1.00 0.00 C ATOM 360 O ALA A 27 10.693 6.968 0.070 1.00 0.00 O ATOM 361 CB ALA A 27 10.884 10.202 0.301 1.00 0.00 C ATOM 0 H ALA A 27 12.148 10.647 -1.768 1.00 0.00 H new ATOM 0 HA ALA A 27 12.471 8.772 0.209 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.460 9.796 1.219 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.558 11.023 0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.081 10.569 -0.338 1.00 0.00 H new ATOM 367 N LEU A 28 10.036 7.976 -1.832 1.00 0.00 N ATOM 368 CA LEU A 28 9.130 6.900 -2.217 1.00 0.00 C ATOM 369 C LEU A 28 9.894 5.750 -2.867 1.00 0.00 C ATOM 370 O LEU A 28 9.447 4.604 -2.845 1.00 0.00 O ATOM 371 CB LEU A 28 8.062 7.425 -3.179 1.00 0.00 C ATOM 372 CG LEU A 28 7.424 6.389 -4.105 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.524 5.451 -3.315 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.640 7.076 -5.213 1.00 0.00 C ATOM 0 H LEU A 28 10.069 8.755 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 28 8.646 6.526 -1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.272 7.894 -2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.508 8.206 -3.794 1.00 0.00 H new ATOM 0 HG LEU A 28 8.218 5.799 -4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.078 4.720 -3.990 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.113 4.934 -2.558 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.735 6.026 -2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.193 6.324 -5.863 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.854 7.691 -4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.311 7.706 -5.796 1.00 0.00 H new ATOM 386 N ASN A 29 11.050 6.065 -3.441 1.00 0.00 N ATOM 387 CA ASN A 29 11.878 5.058 -4.095 1.00 0.00 C ATOM 388 C ASN A 29 12.621 4.213 -3.066 1.00 0.00 C ATOM 389 O ASN A 29 12.868 3.026 -3.283 1.00 0.00 O ATOM 390 CB ASN A 29 12.878 5.726 -5.041 1.00 0.00 C ATOM 391 CG ASN A 29 12.239 6.158 -6.347 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.550 5.376 -7.003 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.465 7.409 -6.730 1.00 0.00 N ATOM 0 H ASN A 29 11.435 7.009 -3.467 1.00 0.00 H new ATOM 0 HA ASN A 29 11.224 4.404 -4.671 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.315 6.595 -4.549 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.694 5.034 -5.250 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.061 7.757 -7.600 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.042 8.022 -6.155 1.00 0.00 H new ATOM 400 N VAL A 30 12.975 4.832 -1.944 1.00 0.00 N ATOM 401 CA VAL A 30 13.689 4.136 -0.880 1.00 0.00 C ATOM 402 C VAL A 30 12.761 3.194 -0.121 1.00 0.00 C ATOM 403 O VAL A 30 13.147 2.081 0.237 1.00 0.00 O ATOM 404 CB VAL A 30 14.319 5.129 0.115 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.317 6.207 0.501 1.00 0.00 C ATOM 406 CG2 VAL A 30 14.828 4.397 1.347 1.00 0.00 C ATOM 0 H VAL A 30 12.779 5.814 -1.748 1.00 0.00 H new ATOM 0 HA VAL A 30 14.481 3.557 -1.356 1.00 0.00 H new ATOM 0 HB VAL A 30 15.168 5.612 -0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.780 6.899 1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.006 6.750 -0.391 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.447 5.745 0.967 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.270 5.114 2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 30 13.998 3.885 1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.581 3.667 1.051 1.00 0.00 H new ATOM 416 N HIS A 31 11.535 3.646 0.120 1.00 0.00 N ATOM 417 CA HIS A 31 10.550 2.842 0.836 1.00 0.00 C ATOM 418 C HIS A 31 10.061 1.685 -0.030 1.00 0.00 C ATOM 419 O HIS A 31 9.497 0.714 0.475 1.00 0.00 O ATOM 420 CB HIS A 31 9.367 3.710 1.265 1.00 0.00 C ATOM 421 CG HIS A 31 8.145 2.921 1.624 1.00 0.00 C ATOM 422 ND1 HIS A 31 7.804 2.612 2.923 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.180 2.379 0.844 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.683 1.913 2.927 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.284 1.758 1.678 1.00 0.00 N ATOM 0 H HIS A 31 11.199 4.565 -0.170 1.00 0.00 H new ATOM 0 HA HIS A 31 11.029 2.430 1.724 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.663 4.316 2.121 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.120 4.399 0.457 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.125 2.426 -0.234 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.179 1.533 3.803 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.446 1.258 1.381 1.00 0.00 H new ATOM 433 N HIS A 32 10.280 1.796 -1.336 1.00 0.00 N ATOM 434 CA HIS A 32 9.861 0.759 -2.273 1.00 0.00 C ATOM 435 C HIS A 32 10.677 -0.515 -2.073 1.00 0.00 C ATOM 436 O HIS A 32 10.147 -1.623 -2.155 1.00 0.00 O ATOM 437 CB HIS A 32 10.007 1.252 -3.712 1.00 0.00 C ATOM 438 CG HIS A 32 8.790 1.954 -4.232 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.852 3.048 -5.069 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.474 1.711 -4.030 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.627 3.449 -5.358 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.772 2.653 -4.740 1.00 0.00 N ATOM 0 H HIS A 32 10.745 2.593 -1.770 1.00 0.00 H new ATOM 0 HA HIS A 32 8.812 0.532 -2.080 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.859 1.929 -3.771 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.230 0.402 -4.357 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.710 3.480 -5.412 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.054 0.923 -3.423 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.368 4.285 -5.991 1.00 0.00 H new ATOM 450 N LYS A 33 11.969 -0.349 -1.813 1.00 0.00 N ATOM 451 CA LYS A 33 12.859 -1.484 -1.601 1.00 0.00 C ATOM 452 C LYS A 33 12.389 -2.333 -0.424 1.00 0.00 C ATOM 453 O LYS A 33 12.803 -3.482 -0.270 1.00 0.00 O ATOM 454 CB LYS A 33 14.289 -0.998 -1.354 1.00 0.00 C ATOM 455 CG LYS A 33 15.028 -0.612 -2.624 1.00 0.00 C ATOM 456 CD LYS A 33 14.872 0.868 -2.932 1.00 0.00 C ATOM 457 CE LYS A 33 15.987 1.689 -2.303 1.00 0.00 C ATOM 458 NZ LYS A 33 16.275 2.923 -3.085 1.00 0.00 N ATOM 0 H LYS A 33 12.424 0.562 -1.744 1.00 0.00 H new ATOM 0 HA LYS A 33 12.841 -2.100 -2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.261 -0.138 -0.684 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.847 -1.782 -0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.086 -0.853 -2.518 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.649 -1.200 -3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.873 1.018 -4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 33 13.908 1.218 -2.562 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.708 1.961 -1.285 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.890 1.083 -2.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.874 3.559 -2.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.770 2.670 -3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.382 3.403 -3.317 1.00 0.00 H new ATOM 472 N LEU A 34 11.521 -1.760 0.403 1.00 0.00 N ATOM 473 CA LEU A 34 10.993 -2.464 1.566 1.00 0.00 C ATOM 474 C LEU A 34 9.858 -3.402 1.165 1.00 0.00 C ATOM 475 O LEU A 34 9.333 -4.147 1.993 1.00 0.00 O ATOM 476 CB LEU A 34 10.498 -1.463 2.611 1.00 0.00 C ATOM 477 CG LEU A 34 11.549 -0.508 3.177 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.883 0.677 3.857 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.465 -1.238 4.149 1.00 0.00 C ATOM 0 H LEU A 34 11.168 -0.810 0.289 1.00 0.00 H new ATOM 0 HA LEU A 34 11.798 -3.060 1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.699 -0.870 2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.059 -2.020 3.439 1.00 0.00 H new ATOM 0 HG LEU A 34 12.154 -0.133 2.351 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.647 1.346 4.254 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.270 1.215 3.133 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.253 0.322 4.673 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.207 -0.543 4.542 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.875 -1.642 4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.970 -2.053 3.631 1.00 0.00 H new ATOM 491 N HIS A 35 9.486 -3.361 -0.110 1.00 0.00 N ATOM 492 CA HIS A 35 8.416 -4.210 -0.622 1.00 0.00 C ATOM 493 C HIS A 35 8.968 -5.267 -1.573 1.00 0.00 C ATOM 494 O HIS A 35 8.222 -5.878 -2.340 1.00 0.00 O ATOM 495 CB HIS A 35 7.363 -3.363 -1.337 1.00 0.00 C ATOM 496 CG HIS A 35 6.379 -2.719 -0.409 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.283 -3.381 0.102 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.332 -1.467 0.102 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.603 -2.563 0.885 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.219 -1.395 0.903 1.00 0.00 N ATOM 0 H HIS A 35 9.909 -2.749 -0.808 1.00 0.00 H new ATOM 0 HA HIS A 35 7.951 -4.716 0.224 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.865 -2.588 -1.916 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.824 -3.991 -2.046 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.036 -4.351 -0.094 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.039 -0.672 -0.085 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.697 -2.808 1.420 1.00 0.00 H new