USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 190 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 176:sc= -0.197 USER MOD Set 1.2: A 18 CYS SG : rot -63:sc= 0.303 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.27 K(o=-3,f=-6.5!) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-3,f=-3) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.83 X(o=-3,f=-2.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0147 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc=0.000459 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.804 K(o=-0.8,f=-1.9!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.318 -1.270 -0.078 1.00 0.00 N ATOM 141 CA TYR A 13 -6.102 -0.632 -0.568 1.00 0.00 C ATOM 142 C TYR A 13 -4.869 -1.447 -0.191 1.00 0.00 C ATOM 143 O TYR A 13 -4.890 -2.217 0.769 1.00 0.00 O ATOM 144 CB TYR A 13 -5.983 0.785 -0.006 1.00 0.00 C ATOM 145 CG TYR A 13 -7.306 1.510 0.096 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.868 2.129 -1.013 1.00 0.00 C ATOM 147 CD2 TYR A 13 -7.993 1.577 1.302 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.077 2.793 -0.925 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.202 2.238 1.400 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.740 2.844 0.284 1.00 0.00 C ATOM 151 OH TYR A 13 -10.944 3.504 0.377 1.00 0.00 O ATOM 0 HA TYR A 13 -6.162 -0.580 -1.655 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.527 0.737 0.983 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.310 1.363 -0.640 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.351 2.091 -1.961 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.574 1.104 2.178 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.500 3.269 -1.797 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.723 2.280 2.345 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.279 3.445 1.296 1.00 0.00 H new ATOM 161 N ILE A 14 -3.795 -1.270 -0.953 1.00 0.00 N ATOM 162 CA ILE A 14 -2.552 -1.986 -0.699 1.00 0.00 C ATOM 163 C ILE A 14 -1.357 -1.237 -1.278 1.00 0.00 C ATOM 164 O ILE A 14 -1.317 -0.938 -2.473 1.00 0.00 O ATOM 165 CB ILE A 14 -2.589 -3.407 -1.291 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.579 -4.280 -0.518 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.200 -4.027 -1.271 1.00 0.00 C ATOM 168 CD1 ILE A 14 -4.998 -4.186 -1.033 1.00 0.00 C ATOM 0 H ILE A 14 -3.761 -0.636 -1.752 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.444 -2.055 0.383 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.922 -3.343 -2.327 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.251 -5.318 -0.568 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.563 -3.991 0.533 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.244 -5.031 -1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.520 -3.414 -1.862 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.840 -4.080 -0.243 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.645 -4.831 -0.438 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.345 -3.155 -0.958 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.029 -4.504 -2.075 1.00 0.00 H new ATOM 180 N CYS A 15 -0.383 -0.937 -0.426 1.00 0.00 N ATOM 181 CA CYS A 15 0.815 -0.224 -0.852 1.00 0.00 C ATOM 182 C CYS A 15 1.539 -0.989 -1.956 1.00 0.00 C ATOM 183 O CYS A 15 2.147 -2.032 -1.710 1.00 0.00 O ATOM 184 CB CYS A 15 1.756 -0.008 0.335 1.00 0.00 C ATOM 185 SG CYS A 15 3.072 1.213 0.029 1.00 0.00 S ATOM 0 H CYS A 15 -0.400 -1.177 0.565 1.00 0.00 H new ATOM 0 HA CYS A 15 0.509 0.746 -1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.170 0.314 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.214 -0.961 0.600 1.00 0.00 H new ATOM 0 HG CYS A 15 3.767 1.383 1.114 1.00 0.00 H new ATOM 190 N THR A 16 1.471 -0.463 -3.176 1.00 0.00 N ATOM 191 CA THR A 16 2.118 -1.095 -4.318 1.00 0.00 C ATOM 192 C THR A 16 3.590 -0.708 -4.400 1.00 0.00 C ATOM 193 O THR A 16 4.137 -0.534 -5.489 1.00 0.00 O ATOM 194 CB THR A 16 1.425 -0.714 -5.639 1.00 0.00 C ATOM 195 OG1 THR A 16 1.727 0.645 -5.977 1.00 0.00 O ATOM 196 CG2 THR A 16 -0.082 -0.891 -5.530 1.00 0.00 C ATOM 0 H THR A 16 0.974 0.400 -3.397 1.00 0.00 H new ATOM 0 HA THR A 16 2.036 -2.172 -4.171 1.00 0.00 H new ATOM 0 HB THR A 16 1.797 -1.374 -6.422 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.284 0.879 -6.819 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.550 -0.616 -6.475 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.310 -1.932 -5.302 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.467 -0.252 -4.735 1.00 0.00 H new ATOM 204 N VAL A 17 4.228 -0.575 -3.241 1.00 0.00 N ATOM 205 CA VAL A 17 5.638 -0.210 -3.181 1.00 0.00 C ATOM 206 C VAL A 17 6.421 -1.183 -2.308 1.00 0.00 C ATOM 207 O VAL A 17 7.502 -1.639 -2.682 1.00 0.00 O ATOM 208 CB VAL A 17 5.825 1.218 -2.635 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.304 1.555 -2.517 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.110 2.226 -3.522 1.00 0.00 C ATOM 0 H VAL A 17 3.790 -0.715 -2.331 1.00 0.00 H new ATOM 0 HA VAL A 17 6.020 -0.254 -4.201 1.00 0.00 H new ATOM 0 HB VAL A 17 5.384 1.268 -1.639 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.417 2.568 -2.130 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.784 0.851 -1.838 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.772 1.488 -3.499 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.253 3.229 -3.121 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.519 2.177 -4.531 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.045 1.995 -3.550 1.00 0.00 H new ATOM 220 N CYS A 18 5.869 -1.499 -1.141 1.00 0.00 N ATOM 221 CA CYS A 18 6.515 -2.419 -0.213 1.00 0.00 C ATOM 222 C CYS A 18 5.708 -3.707 -0.073 1.00 0.00 C ATOM 223 O CYS A 18 6.269 -4.798 0.007 1.00 0.00 O ATOM 224 CB CYS A 18 6.684 -1.759 1.157 1.00 0.00 C ATOM 225 SG CYS A 18 5.113 -1.350 1.984 1.00 0.00 S ATOM 0 H CYS A 18 4.975 -1.131 -0.816 1.00 0.00 H new ATOM 0 HA CYS A 18 7.498 -2.668 -0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.259 -2.425 1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.269 -0.847 1.039 1.00 0.00 H new ATOM 0 HG CYS A 18 4.464 -0.475 1.275 1.00 0.00 H new ATOM 230 N GLY A 19 4.385 -3.570 -0.045 1.00 0.00 N ATOM 231 CA GLY A 19 3.522 -4.729 0.085 1.00 0.00 C ATOM 232 C GLY A 19 2.724 -4.716 1.373 1.00 0.00 C ATOM 233 O GLY A 19 2.539 -5.754 2.009 1.00 0.00 O ATOM 0 H GLY A 19 3.896 -2.677 -0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.837 -4.765 -0.762 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.127 -5.635 0.045 1.00 0.00 H new ATOM 237 N LYS A 20 2.251 -3.537 1.762 1.00 0.00 N ATOM 238 CA LYS A 20 1.468 -3.391 2.984 1.00 0.00 C ATOM 239 C LYS A 20 0.002 -3.118 2.661 1.00 0.00 C ATOM 240 O LYS A 20 -0.333 -2.716 1.548 1.00 0.00 O ATOM 241 CB LYS A 20 2.032 -2.258 3.843 1.00 0.00 C ATOM 242 CG LYS A 20 1.421 -2.186 5.232 1.00 0.00 C ATOM 243 CD LYS A 20 2.397 -1.605 6.241 1.00 0.00 C ATOM 244 CE LYS A 20 2.004 -1.964 7.666 1.00 0.00 C ATOM 245 NZ LYS A 20 2.420 -3.348 8.025 1.00 0.00 N ATOM 0 H LYS A 20 2.396 -2.668 1.248 1.00 0.00 H new ATOM 0 HA LYS A 20 1.531 -4.326 3.541 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.110 -2.386 3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.866 -1.309 3.333 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.519 -1.574 5.203 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.119 -3.184 5.550 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.400 -1.977 6.034 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.431 -0.521 6.134 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.461 -1.257 8.358 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.924 -1.868 7.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.134 -3.554 9.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.964 -4.026 7.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.453 -3.433 7.941 1.00 0.00 H new ATOM 259 N ALA A 21 -0.866 -3.338 3.643 1.00 0.00 N ATOM 260 CA ALA A 21 -2.295 -3.111 3.465 1.00 0.00 C ATOM 261 C ALA A 21 -2.817 -2.085 4.464 1.00 0.00 C ATOM 262 O ALA A 21 -2.250 -1.909 5.543 1.00 0.00 O ATOM 263 CB ALA A 21 -3.058 -4.421 3.602 1.00 0.00 C ATOM 0 H ALA A 21 -0.605 -3.673 4.570 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.453 -2.714 2.462 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.124 -4.237 3.467 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.712 -5.124 2.845 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.885 -4.841 4.593 1.00 0.00 H new ATOM 269 N PHE A 22 -3.902 -1.410 4.099 1.00 0.00 N ATOM 270 CA PHE A 22 -4.500 -0.399 4.964 1.00 0.00 C ATOM 271 C PHE A 22 -6.008 -0.320 4.746 1.00 0.00 C ATOM 272 O PHE A 22 -6.479 -0.223 3.612 1.00 0.00 O ATOM 273 CB PHE A 22 -3.863 0.968 4.703 1.00 0.00 C ATOM 274 CG PHE A 22 -2.404 1.026 5.054 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.441 0.644 4.134 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.995 1.463 6.304 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.097 0.696 4.455 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.653 1.517 6.630 1.00 0.00 C ATOM 279 CZ PHE A 22 0.297 1.134 5.704 1.00 0.00 C ATOM 0 H PHE A 22 -4.385 -1.544 3.211 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.315 -0.687 5.999 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.986 1.222 3.650 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.397 1.725 5.278 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.743 0.302 3.155 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.734 1.765 7.032 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.644 0.394 3.730 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.348 1.858 7.608 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.346 1.177 5.956 1.00 0.00 H new ATOM 289 N THR A 23 -6.762 -0.363 5.840 1.00 0.00 N ATOM 290 CA THR A 23 -8.216 -0.298 5.770 1.00 0.00 C ATOM 291 C THR A 23 -8.677 0.993 5.104 1.00 0.00 C ATOM 292 O THR A 23 -9.448 0.967 4.145 1.00 0.00 O ATOM 293 CB THR A 23 -8.851 -0.395 7.170 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.232 -1.449 7.916 1.00 0.00 O ATOM 295 CG2 THR A 23 -10.347 -0.651 7.069 1.00 0.00 C ATOM 0 H THR A 23 -6.389 -0.443 6.786 1.00 0.00 H new ATOM 0 HA THR A 23 -8.542 -1.149 5.172 1.00 0.00 H new ATOM 0 HB THR A 23 -8.694 0.554 7.683 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.640 -1.503 8.805 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.773 -0.716 8.070 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.820 0.167 6.525 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.521 -1.588 6.539 1.00 0.00 H new ATOM 303 N ASP A 24 -8.200 2.122 5.618 1.00 0.00 N ATOM 304 CA ASP A 24 -8.562 3.424 5.071 1.00 0.00 C ATOM 305 C ASP A 24 -7.513 3.906 4.074 1.00 0.00 C ATOM 306 O ASP A 24 -6.323 3.634 4.231 1.00 0.00 O ATOM 307 CB ASP A 24 -8.722 4.447 6.197 1.00 0.00 C ATOM 308 CG ASP A 24 -9.734 5.525 5.862 1.00 0.00 C ATOM 309 OD1 ASP A 24 -9.817 5.911 4.677 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.442 5.982 6.784 1.00 0.00 O ATOM 0 H ASP A 24 -7.562 2.161 6.413 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.512 3.319 4.548 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.030 3.934 7.108 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.757 4.910 6.403 1.00 0.00 H new ATOM 315 N ARG A 25 -7.963 4.622 3.049 1.00 0.00 N ATOM 316 CA ARG A 25 -7.064 5.139 2.025 1.00 0.00 C ATOM 317 C ARG A 25 -6.092 6.155 2.618 1.00 0.00 C ATOM 318 O ARG A 25 -4.938 6.243 2.200 1.00 0.00 O ATOM 319 CB ARG A 25 -7.864 5.784 0.892 1.00 0.00 C ATOM 320 CG ARG A 25 -7.007 6.563 -0.092 1.00 0.00 C ATOM 321 CD ARG A 25 -6.273 5.636 -1.048 1.00 0.00 C ATOM 322 NE ARG A 25 -7.130 5.188 -2.142 1.00 0.00 N ATOM 323 CZ ARG A 25 -7.482 5.961 -3.163 1.00 0.00 C ATOM 324 NH1 ARG A 25 -7.053 7.214 -3.229 1.00 0.00 N ATOM 325 NH2 ARG A 25 -8.265 5.482 -4.121 1.00 0.00 N ATOM 0 H ARG A 25 -8.945 4.857 2.906 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.490 4.303 1.625 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.406 5.007 0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.610 6.454 1.321 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.636 7.249 -0.660 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.285 7.170 0.454 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.403 6.151 -1.456 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.902 4.770 -0.500 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.477 4.229 -2.121 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.451 7.586 -2.495 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.325 7.805 -4.014 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.597 4.519 -4.074 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.534 6.077 -4.904 1.00 0.00 H new ATOM 339 N SER A 26 -6.568 6.921 3.595 1.00 0.00 N ATOM 340 CA SER A 26 -5.743 7.934 4.242 1.00 0.00 C ATOM 341 C SER A 26 -4.472 7.315 4.816 1.00 0.00 C ATOM 342 O SER A 26 -3.364 7.764 4.528 1.00 0.00 O ATOM 343 CB SER A 26 -6.531 8.631 5.353 1.00 0.00 C ATOM 344 OG SER A 26 -5.933 9.866 5.706 1.00 0.00 O ATOM 0 H SER A 26 -7.520 6.859 3.955 1.00 0.00 H new ATOM 0 HA SER A 26 -5.460 8.671 3.490 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.556 8.801 5.024 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.580 7.984 6.229 1.00 0.00 H new ATOM 0 HG SER A 26 -6.457 10.292 6.416 1.00 0.00 H new ATOM 350 N ASN A 27 -4.643 6.278 5.631 1.00 0.00 N ATOM 351 CA ASN A 27 -3.511 5.596 6.247 1.00 0.00 C ATOM 352 C ASN A 27 -2.460 5.234 5.202 1.00 0.00 C ATOM 353 O ASN A 27 -1.259 5.362 5.444 1.00 0.00 O ATOM 354 CB ASN A 27 -3.982 4.333 6.971 1.00 0.00 C ATOM 355 CG ASN A 27 -3.103 3.984 8.156 1.00 0.00 C ATOM 356 OD1 ASN A 27 -2.076 4.621 8.391 1.00 0.00 O ATOM 357 ND2 ASN A 27 -3.502 2.966 8.909 1.00 0.00 N ATOM 0 H ASN A 27 -5.554 5.892 5.880 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.060 6.275 6.971 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.008 4.474 7.312 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.991 3.498 6.270 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.950 2.684 9.719 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.360 2.466 8.677 1.00 0.00 H new ATOM 364 N LEU A 28 -2.919 4.783 4.040 1.00 0.00 N ATOM 365 CA LEU A 28 -2.019 4.403 2.957 1.00 0.00 C ATOM 366 C LEU A 28 -1.211 5.603 2.474 1.00 0.00 C ATOM 367 O LEU A 28 -0.009 5.497 2.230 1.00 0.00 O ATOM 368 CB LEU A 28 -2.813 3.806 1.794 1.00 0.00 C ATOM 369 CG LEU A 28 -1.998 3.390 0.568 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.033 2.271 0.925 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.919 2.962 -0.564 1.00 0.00 C ATOM 0 H LEU A 28 -3.910 4.671 3.824 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.327 3.653 3.339 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.353 2.933 2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.560 4.534 1.479 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.418 4.249 0.232 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.461 1.988 0.041 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.351 2.613 1.704 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.593 1.409 1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.322 2.670 -1.428 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.526 2.117 -0.239 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.570 3.793 -0.837 1.00 0.00 H new ATOM 383 N ILE A 29 -1.879 6.744 2.340 1.00 0.00 N ATOM 384 CA ILE A 29 -1.222 7.965 1.890 1.00 0.00 C ATOM 385 C ILE A 29 -0.146 8.406 2.876 1.00 0.00 C ATOM 386 O ILE A 29 0.938 8.834 2.479 1.00 0.00 O ATOM 387 CB ILE A 29 -2.233 9.112 1.703 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.297 8.722 0.675 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.517 10.384 1.276 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.453 9.694 0.604 1.00 0.00 C ATOM 0 H ILE A 29 -2.874 6.848 2.537 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.760 7.739 0.929 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.728 9.299 2.656 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.832 8.651 -0.308 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.680 7.731 0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.245 11.186 1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.794 10.669 2.041 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.998 10.211 0.333 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.168 9.355 -0.145 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.943 9.748 1.576 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.082 10.681 0.330 1.00 0.00 H new ATOM 402 N LYS A 30 -0.451 8.297 4.165 1.00 0.00 N ATOM 403 CA LYS A 30 0.490 8.681 5.210 1.00 0.00 C ATOM 404 C LYS A 30 1.641 7.684 5.299 1.00 0.00 C ATOM 405 O LYS A 30 2.759 8.042 5.669 1.00 0.00 O ATOM 406 CB LYS A 30 -0.225 8.773 6.560 1.00 0.00 C ATOM 407 CG LYS A 30 0.714 8.696 7.752 1.00 0.00 C ATOM 408 CD LYS A 30 -0.053 8.603 9.060 1.00 0.00 C ATOM 409 CE LYS A 30 0.735 7.840 10.114 1.00 0.00 C ATOM 410 NZ LYS A 30 0.340 8.234 11.495 1.00 0.00 N ATOM 0 H LYS A 30 -1.344 7.945 4.511 1.00 0.00 H new ATOM 0 HA LYS A 30 0.899 9.659 4.955 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.780 9.710 6.605 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.955 7.967 6.631 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.365 7.828 7.648 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.357 9.576 7.768 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.275 9.606 9.425 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.008 8.107 8.889 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.576 6.770 9.982 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.800 8.024 9.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.899 7.692 12.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.515 9.250 11.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.671 8.035 11.637 1.00 0.00 H new ATOM 424 N HIS A 31 1.360 6.430 4.957 1.00 0.00 N ATOM 425 CA HIS A 31 2.372 5.381 4.996 1.00 0.00 C ATOM 426 C HIS A 31 3.315 5.491 3.801 1.00 0.00 C ATOM 427 O HIS A 31 4.535 5.451 3.957 1.00 0.00 O ATOM 428 CB HIS A 31 1.710 4.004 5.013 1.00 0.00 C ATOM 429 CG HIS A 31 2.636 2.889 4.634 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.510 2.301 5.525 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.821 2.253 3.454 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.193 1.354 4.908 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.793 1.304 3.650 1.00 0.00 N ATOM 0 H HIS A 31 0.439 6.116 4.650 1.00 0.00 H new ATOM 0 HA HIS A 31 2.954 5.506 5.909 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.314 3.813 6.010 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.862 4.009 4.328 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.300 2.455 2.530 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.950 0.727 5.356 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.149 0.664 2.940 1.00 0.00 H new ATOM 441 N GLN A 32 2.741 5.630 2.611 1.00 0.00 N ATOM 442 CA GLN A 32 3.530 5.744 1.391 1.00 0.00 C ATOM 443 C GLN A 32 4.582 6.840 1.523 1.00 0.00 C ATOM 444 O GLN A 32 5.547 6.886 0.760 1.00 0.00 O ATOM 445 CB GLN A 32 2.621 6.035 0.195 1.00 0.00 C ATOM 446 CG GLN A 32 1.830 4.825 -0.276 1.00 0.00 C ATOM 447 CD GLN A 32 1.411 4.933 -1.729 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.059 6.011 -2.208 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.447 3.812 -2.440 1.00 0.00 N ATOM 0 H GLN A 32 1.732 5.666 2.466 1.00 0.00 H new ATOM 0 HA GLN A 32 4.039 4.794 1.229 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.926 6.831 0.462 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.228 6.406 -0.631 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.432 3.927 -0.141 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.943 4.710 0.347 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.745 2.940 -2.003 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.176 3.823 -3.423 1.00 0.00 H new ATOM 458 N LYS A 33 4.390 7.722 2.498 1.00 0.00 N ATOM 459 CA LYS A 33 5.322 8.819 2.733 1.00 0.00 C ATOM 460 C LYS A 33 6.703 8.289 3.107 1.00 0.00 C ATOM 461 O LYS A 33 7.719 8.921 2.819 1.00 0.00 O ATOM 462 CB LYS A 33 4.797 9.733 3.842 1.00 0.00 C ATOM 463 CG LYS A 33 3.410 10.288 3.568 1.00 0.00 C ATOM 464 CD LYS A 33 3.136 11.536 4.389 1.00 0.00 C ATOM 465 CE LYS A 33 3.661 12.785 3.697 1.00 0.00 C ATOM 466 NZ LYS A 33 4.045 13.841 4.674 1.00 0.00 N ATOM 0 H LYS A 33 3.597 7.699 3.139 1.00 0.00 H new ATOM 0 HA LYS A 33 5.410 9.392 1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.778 9.178 4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.491 10.563 3.976 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.313 10.521 2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.662 9.529 3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.063 11.635 4.556 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.603 11.438 5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.525 12.525 3.085 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.898 13.174 3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.398 14.675 4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.215 14.108 5.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.791 13.479 5.301 1.00 0.00 H new ATOM 480 N ILE A 34 6.731 7.125 3.748 1.00 0.00 N ATOM 481 CA ILE A 34 7.987 6.510 4.158 1.00 0.00 C ATOM 482 C ILE A 34 8.860 6.184 2.951 1.00 0.00 C ATOM 483 O ILE A 34 10.084 6.099 3.061 1.00 0.00 O ATOM 484 CB ILE A 34 7.745 5.221 4.965 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.363 4.072 4.030 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.661 5.445 6.008 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.195 2.746 4.738 1.00 0.00 C ATOM 0 H ILE A 34 5.899 6.589 3.994 1.00 0.00 H new ATOM 0 HA ILE A 34 8.501 7.234 4.790 1.00 0.00 H new ATOM 0 HB ILE A 34 8.668 4.954 5.480 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.433 4.323 3.521 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.129 3.970 3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.501 4.525 6.570 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.970 6.238 6.689 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.734 5.733 5.513 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.924 1.978 4.013 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.131 2.472 5.224 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.408 2.831 5.487 1.00 0.00 H new ATOM 499 N HIS A 35 8.223 6.005 1.798 1.00 0.00 N ATOM 500 CA HIS A 35 8.942 5.691 0.568 1.00 0.00 C ATOM 501 C HIS A 35 9.319 6.966 -0.181 1.00 0.00 C ATOM 502 O HIS A 35 9.536 6.946 -1.393 1.00 0.00 O ATOM 503 CB HIS A 35 8.092 4.791 -0.329 1.00 0.00 C ATOM 504 CG HIS A 35 7.552 3.584 0.373 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.356 2.664 1.013 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.281 3.148 0.535 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.602 1.713 1.537 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.339 1.984 1.261 1.00 0.00 N ATOM 0 H HIS A 35 7.211 6.072 1.690 1.00 0.00 H new ATOM 0 HA HIS A 35 9.857 5.163 0.836 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.260 5.371 -0.728 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.693 4.468 -1.179 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.373 2.710 1.073 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.387 3.627 0.163 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.958 0.860 2.096 1.00 0.00 H new