USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 239 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 13 CYS SG : rot -151:sc= 1.08 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 16 CYS SG : rot 131:sc= -0.758 USER MOD Set 1.4: A 29 CYS SG : rot 140:sc= 0.514 USER MOD Set 1.5: A 32 CYS SG : rot -53:sc= -0.433 USER MOD Single : A 11 TYR OH : rot 77:sc= 0.236 USER MOD Single : A 14 HIS : no HD1:sc= -0.158! C(o=-0.16!,f=-6.7!) USER MOD Single : A 17 SER OG : rot 18:sc= 0.94 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0362 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.292 2.030 -1.485 1.00 0.00 N ATOM 138 CA ARG A 10 -2.379 3.120 -1.742 1.00 0.00 C ATOM 139 C ARG A 10 -1.406 3.281 -0.582 1.00 0.00 C ATOM 140 O ARG A 10 -1.768 3.736 0.504 1.00 0.00 O ATOM 141 CB ARG A 10 -3.158 4.410 -1.963 1.00 0.00 C ATOM 142 CG ARG A 10 -4.203 4.665 -0.898 1.00 0.00 C ATOM 143 CD ARG A 10 -4.740 6.072 -0.986 1.00 0.00 C ATOM 144 NE ARG A 10 -5.869 6.162 -1.911 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.681 7.214 -1.993 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.490 8.269 -1.212 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.693 7.206 -2.850 1.00 0.00 N ATOM 0 HA ARG A 10 -1.807 2.895 -2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.461 5.248 -1.987 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.644 4.371 -2.938 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.021 3.953 -1.010 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.769 4.500 0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.053 6.405 0.004 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.947 6.745 -1.313 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.045 5.371 -2.531 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.718 8.277 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.115 9.073 -1.279 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.850 6.394 -3.447 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.315 8.012 -2.912 1.00 0.00 H new ATOM 161 N TYR A 11 -0.178 2.881 -0.811 1.00 0.00 N ATOM 162 CA TYR A 11 0.864 3.018 0.184 1.00 0.00 C ATOM 163 C TYR A 11 1.966 3.902 -0.340 1.00 0.00 C ATOM 164 O TYR A 11 2.057 4.145 -1.538 1.00 0.00 O ATOM 165 CB TYR A 11 1.445 1.662 0.559 1.00 0.00 C ATOM 166 CG TYR A 11 0.694 0.953 1.661 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.582 0.444 1.459 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.278 0.783 2.905 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.250 -0.215 2.474 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.623 0.126 3.922 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.643 -0.372 3.704 1.00 0.00 C ATOM 172 OH TYR A 11 -1.303 -1.030 4.720 1.00 0.00 O ATOM 0 H TYR A 11 0.128 2.454 -1.685 1.00 0.00 H new ATOM 0 HA TYR A 11 0.421 3.467 1.073 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.456 1.026 -0.326 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.482 1.796 0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.058 0.564 0.497 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.269 1.174 3.081 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.243 -0.605 2.306 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.098 0.002 4.884 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.272 -1.996 4.558 1.00 0.00 H new ATOM 182 N PHE A 12 2.795 4.382 0.553 1.00 0.00 N ATOM 183 CA PHE A 12 3.927 5.182 0.158 1.00 0.00 C ATOM 184 C PHE A 12 5.200 4.617 0.765 1.00 0.00 C ATOM 185 O PHE A 12 5.396 4.661 1.978 1.00 0.00 O ATOM 186 CB PHE A 12 3.716 6.628 0.583 1.00 0.00 C ATOM 187 CG PHE A 12 4.557 7.585 -0.186 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.108 8.068 -1.397 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.789 7.991 0.288 1.00 0.00 C ATOM 190 CE1 PHE A 12 4.873 8.949 -2.131 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.566 8.874 -0.440 1.00 0.00 C ATOM 192 CZ PHE A 12 6.106 9.352 -1.653 1.00 0.00 C ATOM 0 H PHE A 12 2.707 4.233 1.558 1.00 0.00 H new ATOM 0 HA PHE A 12 4.025 5.156 -0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.666 6.890 0.454 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.941 6.726 1.645 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.147 7.753 -1.775 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.149 7.616 1.235 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.510 9.323 -3.077 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.528 9.189 -0.063 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.709 10.040 -2.227 1.00 0.00 H new ATOM 202 N CYS A 13 6.050 4.067 -0.082 1.00 0.00 N ATOM 203 CA CYS A 13 7.281 3.451 0.372 1.00 0.00 C ATOM 204 C CYS A 13 8.300 4.513 0.746 1.00 0.00 C ATOM 205 O CYS A 13 8.499 5.476 0.017 1.00 0.00 O ATOM 206 CB CYS A 13 7.852 2.531 -0.709 1.00 0.00 C ATOM 207 SG CYS A 13 9.499 1.888 -0.327 1.00 0.00 S ATOM 0 H CYS A 13 5.909 4.035 -1.092 1.00 0.00 H new ATOM 0 HA CYS A 13 7.058 2.853 1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.171 1.693 -0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.895 3.077 -1.652 1.00 0.00 H new ATOM 0 HG CYS A 13 10.141 1.655 -1.433 1.00 0.00 H new ATOM 212 N HIS A 14 8.940 4.323 1.889 1.00 0.00 N ATOM 213 CA HIS A 14 9.951 5.253 2.372 1.00 0.00 C ATOM 214 C HIS A 14 11.295 5.004 1.701 1.00 0.00 C ATOM 215 O HIS A 14 12.119 5.908 1.590 1.00 0.00 O ATOM 216 CB HIS A 14 10.087 5.138 3.889 1.00 0.00 C ATOM 217 CG HIS A 14 9.109 5.988 4.634 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.480 6.882 5.613 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.764 6.085 4.533 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.408 7.486 6.081 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.355 7.025 5.442 1.00 0.00 N ATOM 0 H HIS A 14 8.776 3.526 2.505 1.00 0.00 H new ATOM 0 HA HIS A 14 9.632 6.264 2.118 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.951 4.097 4.182 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.099 5.421 4.179 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.130 5.526 3.861 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.395 8.235 6.859 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.391 7.319 5.598 1.00 0.00 H new ATOM 230 N CYS A 15 11.505 3.779 1.248 1.00 0.00 N ATOM 231 CA CYS A 15 12.743 3.415 0.571 1.00 0.00 C ATOM 232 C CYS A 15 12.737 3.943 -0.862 1.00 0.00 C ATOM 233 O CYS A 15 13.705 4.542 -1.323 1.00 0.00 O ATOM 234 CB CYS A 15 12.911 1.894 0.572 1.00 0.00 C ATOM 235 SG CYS A 15 14.475 1.309 -0.118 1.00 0.00 S ATOM 0 H CYS A 15 10.833 3.016 1.336 1.00 0.00 H new ATOM 0 HA CYS A 15 13.581 3.864 1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.823 1.533 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.091 1.451 0.007 1.00 0.00 H new ATOM 0 HG CYS A 15 14.513 0.011 -0.067 1.00 0.00 H new ATOM 241 N CYS A 16 11.620 3.738 -1.548 1.00 0.00 N ATOM 242 CA CYS A 16 11.491 4.156 -2.941 1.00 0.00 C ATOM 243 C CYS A 16 10.969 5.587 -3.039 1.00 0.00 C ATOM 244 O CYS A 16 11.068 6.231 -4.079 1.00 0.00 O ATOM 245 CB CYS A 16 10.545 3.224 -3.701 1.00 0.00 C ATOM 246 SG CYS A 16 11.045 1.482 -3.727 1.00 0.00 S ATOM 0 H CYS A 16 10.790 3.285 -1.164 1.00 0.00 H new ATOM 0 HA CYS A 16 12.484 4.108 -3.389 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.553 3.295 -3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.459 3.577 -4.729 1.00 0.00 H new ATOM 0 HG CYS A 16 10.035 0.736 -3.390 1.00 0.00 H new ATOM 251 N SER A 17 10.410 6.053 -1.923 1.00 0.00 N ATOM 252 CA SER A 17 9.757 7.364 -1.812 1.00 0.00 C ATOM 253 C SER A 17 8.727 7.583 -2.918 1.00 0.00 C ATOM 254 O SER A 17 8.614 8.674 -3.472 1.00 0.00 O ATOM 255 CB SER A 17 10.775 8.512 -1.768 1.00 0.00 C ATOM 256 OG SER A 17 11.661 8.492 -2.877 1.00 0.00 O ATOM 0 H SER A 17 10.396 5.522 -1.052 1.00 0.00 H new ATOM 0 HA SER A 17 9.223 7.366 -0.862 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.244 9.464 -1.747 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.351 8.448 -0.845 1.00 0.00 H new ATOM 0 HG SER A 17 11.282 7.934 -3.588 1.00 0.00 H new ATOM 262 N VAL A 18 7.963 6.538 -3.216 1.00 0.00 N ATOM 263 CA VAL A 18 6.920 6.610 -4.229 1.00 0.00 C ATOM 264 C VAL A 18 5.663 5.918 -3.739 1.00 0.00 C ATOM 265 O VAL A 18 5.702 5.145 -2.773 1.00 0.00 O ATOM 266 CB VAL A 18 7.342 5.959 -5.565 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.582 6.626 -6.131 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.576 4.467 -5.392 1.00 0.00 C ATOM 0 H VAL A 18 8.049 5.626 -2.767 1.00 0.00 H new ATOM 0 HA VAL A 18 6.736 7.670 -4.405 1.00 0.00 H new ATOM 0 HB VAL A 18 6.526 6.100 -6.273 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.856 6.147 -7.071 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.379 7.682 -6.307 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.404 6.528 -5.421 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.872 4.032 -6.347 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.366 4.305 -4.659 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.658 3.992 -5.046 1.00 0.00 H new ATOM 278 N GLU A 19 4.559 6.192 -4.412 1.00 0.00 N ATOM 279 CA GLU A 19 3.287 5.586 -4.062 1.00 0.00 C ATOM 280 C GLU A 19 3.202 4.199 -4.692 1.00 0.00 C ATOM 281 O GLU A 19 3.483 4.029 -5.879 1.00 0.00 O ATOM 282 CB GLU A 19 2.117 6.455 -4.531 1.00 0.00 C ATOM 283 CG GLU A 19 0.893 6.335 -3.646 1.00 0.00 C ATOM 284 CD GLU A 19 -0.375 6.850 -4.301 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.621 8.073 -4.248 1.00 0.00 O ATOM 286 OE2 GLU A 19 -1.134 6.035 -4.866 1.00 0.00 O ATOM 0 H GLU A 19 4.518 6.832 -5.205 1.00 0.00 H new ATOM 0 HA GLU A 19 3.223 5.500 -2.977 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.436 7.497 -4.560 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.850 6.174 -5.550 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.753 5.289 -3.372 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.066 6.887 -2.722 1.00 0.00 H new ATOM 293 N ILE A 20 2.829 3.217 -3.893 1.00 0.00 N ATOM 294 CA ILE A 20 2.806 1.828 -4.329 1.00 0.00 C ATOM 295 C ILE A 20 1.520 1.147 -3.909 1.00 0.00 C ATOM 296 O ILE A 20 0.743 1.683 -3.116 1.00 0.00 O ATOM 297 CB ILE A 20 3.979 1.018 -3.726 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.978 1.151 -2.203 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.308 1.470 -4.308 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.193 -0.154 -1.475 1.00 0.00 C ATOM 0 H ILE A 20 2.534 3.356 -2.927 1.00 0.00 H new ATOM 0 HA ILE A 20 2.891 1.849 -5.415 1.00 0.00 H new ATOM 0 HB ILE A 20 3.845 -0.032 -3.985 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.758 1.853 -1.909 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.027 1.580 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.116 0.885 -3.868 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.301 1.323 -5.388 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.462 2.526 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.179 0.023 -0.400 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.399 -0.853 -1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.157 -0.576 -1.761 1.00 0.00 H new ATOM 312 N VAL A 21 1.304 -0.024 -4.470 1.00 0.00 N ATOM 313 CA VAL A 21 0.274 -0.930 -4.005 1.00 0.00 C ATOM 314 C VAL A 21 0.952 -2.218 -3.525 1.00 0.00 C ATOM 315 O VAL A 21 1.478 -3.000 -4.322 1.00 0.00 O ATOM 316 CB VAL A 21 -0.774 -1.212 -5.108 1.00 0.00 C ATOM 317 CG1 VAL A 21 -0.096 -1.554 -6.424 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.727 -2.320 -4.683 1.00 0.00 C ATOM 0 H VAL A 21 1.839 -0.376 -5.264 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.272 -0.475 -3.179 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.359 -0.305 -5.256 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.853 -1.748 -7.184 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.529 -0.718 -6.739 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.524 -2.441 -6.294 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.454 -2.499 -5.476 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.162 -3.233 -4.495 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.248 -2.022 -3.773 1.00 0.00 H new ATOM 328 N PRO A 22 0.995 -2.418 -2.201 1.00 0.00 N ATOM 329 CA PRO A 22 1.772 -3.490 -1.577 1.00 0.00 C ATOM 330 C PRO A 22 1.288 -4.878 -1.942 1.00 0.00 C ATOM 331 O PRO A 22 0.113 -5.085 -2.256 1.00 0.00 O ATOM 332 CB PRO A 22 1.565 -3.274 -0.073 1.00 0.00 C ATOM 333 CG PRO A 22 1.049 -1.895 0.057 1.00 0.00 C ATOM 334 CD PRO A 22 0.283 -1.617 -1.198 1.00 0.00 C ATOM 0 HA PRO A 22 2.810 -3.445 -1.907 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.859 -3.998 0.335 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.500 -3.397 0.474 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.408 -1.800 0.934 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.866 -1.184 0.181 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.761 -1.917 -1.109 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.290 -0.556 -1.449 1.00 0.00 H new ATOM 342 N ARG A 23 2.209 -5.827 -1.888 1.00 0.00 N ATOM 343 CA ARG A 23 1.847 -7.225 -1.957 1.00 0.00 C ATOM 344 C ARG A 23 1.142 -7.561 -0.662 1.00 0.00 C ATOM 345 O ARG A 23 1.786 -7.795 0.351 1.00 0.00 O ATOM 346 CB ARG A 23 3.096 -8.094 -2.104 1.00 0.00 C ATOM 347 CG ARG A 23 3.910 -7.814 -3.354 1.00 0.00 C ATOM 348 CD ARG A 23 5.120 -8.727 -3.423 1.00 0.00 C ATOM 349 NE ARG A 23 6.035 -8.365 -4.500 1.00 0.00 N ATOM 350 CZ ARG A 23 7.312 -8.744 -4.543 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.808 -9.516 -3.583 1.00 0.00 N ATOM 352 NH2 ARG A 23 8.083 -8.364 -5.554 1.00 0.00 N ATOM 0 H ARG A 23 3.209 -5.651 -1.797 1.00 0.00 H new ATOM 0 HA ARG A 23 1.206 -7.413 -2.818 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.731 -7.947 -1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.797 -9.142 -2.107 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.289 -7.958 -4.238 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.233 -6.773 -3.358 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.652 -8.692 -2.472 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.787 -9.755 -3.564 1.00 0.00 H new ATOM 0 HE ARG A 23 5.677 -7.790 -5.263 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.212 -9.819 -2.813 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.785 -9.806 -3.616 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.698 -7.782 -6.298 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.060 -8.654 -5.587 1.00 0.00 H new ATOM 366 N LEU A 24 -0.179 -7.585 -0.708 1.00 0.00 N ATOM 367 CA LEU A 24 -1.000 -7.647 0.494 1.00 0.00 C ATOM 368 C LEU A 24 -0.688 -8.849 1.397 1.00 0.00 C ATOM 369 O LEU A 24 -0.668 -8.693 2.616 1.00 0.00 O ATOM 370 CB LEU A 24 -2.476 -7.604 0.121 1.00 0.00 C ATOM 371 CG LEU A 24 -3.267 -6.477 0.786 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.438 -6.743 2.273 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.580 -5.136 0.564 1.00 0.00 C ATOM 0 H LEU A 24 -0.714 -7.562 -1.576 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.750 -6.768 1.089 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.561 -7.501 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.933 -8.557 0.387 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.255 -6.441 0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.004 -5.929 2.726 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.975 -7.681 2.415 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.458 -6.811 2.746 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.158 -4.347 1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.578 -5.165 0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.511 -4.935 -0.505 1.00 0.00 H new ATOM 385 N PRO A 25 -0.442 -10.058 0.845 1.00 0.00 N ATOM 386 CA PRO A 25 -0.040 -11.217 1.656 1.00 0.00 C ATOM 387 C PRO A 25 1.193 -10.944 2.519 1.00 0.00 C ATOM 388 O PRO A 25 1.325 -11.488 3.614 1.00 0.00 O ATOM 389 CB PRO A 25 0.281 -12.279 0.605 1.00 0.00 C ATOM 390 CG PRO A 25 -0.563 -11.920 -0.556 1.00 0.00 C ATOM 391 CD PRO A 25 -0.578 -10.424 -0.581 1.00 0.00 C ATOM 0 HA PRO A 25 -0.819 -11.502 2.364 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.339 -12.271 0.344 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.050 -13.280 0.969 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.153 -12.325 -1.481 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.570 -12.322 -0.450 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.241 -10.024 -1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.503 -10.038 -1.009 1.00 0.00 H new ATOM 399 N ASP A 26 2.085 -10.088 2.030 1.00 0.00 N ATOM 400 CA ASP A 26 3.354 -9.835 2.709 1.00 0.00 C ATOM 401 C ASP A 26 3.411 -8.432 3.305 1.00 0.00 C ATOM 402 O ASP A 26 4.226 -8.149 4.185 1.00 0.00 O ATOM 403 CB ASP A 26 4.520 -10.020 1.735 1.00 0.00 C ATOM 404 CG ASP A 26 4.646 -11.443 1.232 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.096 -12.315 2.003 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.294 -11.697 0.058 1.00 0.00 O ATOM 0 H ASP A 26 1.954 -9.558 1.168 1.00 0.00 H new ATOM 0 HA ASP A 26 3.433 -10.554 3.525 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.387 -9.350 0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.448 -9.730 2.228 1.00 0.00 H new ATOM 411 N TYR A 27 2.535 -7.565 2.802 1.00 0.00 N ATOM 412 CA TYR A 27 2.486 -6.155 3.187 1.00 0.00 C ATOM 413 C TYR A 27 3.807 -5.446 2.915 1.00 0.00 C ATOM 414 O TYR A 27 4.231 -4.589 3.690 1.00 0.00 O ATOM 415 CB TYR A 27 2.093 -5.989 4.658 1.00 0.00 C ATOM 416 CG TYR A 27 0.619 -5.727 4.874 1.00 0.00 C ATOM 417 CD1 TYR A 27 -0.041 -4.735 4.157 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.108 -6.461 5.800 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.384 -4.483 4.357 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.451 -6.213 6.008 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.085 -5.225 5.285 1.00 0.00 C ATOM 422 OH TYR A 27 -3.422 -4.976 5.499 1.00 0.00 O ATOM 0 H TYR A 27 1.832 -7.823 2.109 1.00 0.00 H new ATOM 0 HA TYR A 27 1.718 -5.690 2.569 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.375 -6.890 5.203 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.665 -5.165 5.086 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.506 -4.152 3.431 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.383 -7.238 6.367 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.882 -3.710 3.791 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.003 -6.791 6.735 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.763 -5.588 6.184 1.00 0.00 H new ATOM 432 N ILE A 28 4.454 -5.785 1.805 1.00 0.00 N ATOM 433 CA ILE A 28 5.725 -5.172 1.467 1.00 0.00 C ATOM 434 C ILE A 28 5.631 -4.347 0.194 1.00 0.00 C ATOM 435 O ILE A 28 4.565 -4.199 -0.400 1.00 0.00 O ATOM 436 CB ILE A 28 6.848 -6.213 1.289 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.433 -7.294 0.285 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.223 -6.829 2.626 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.526 -8.294 -0.021 1.00 0.00 C ATOM 0 H ILE A 28 4.120 -6.475 1.132 1.00 0.00 H new ATOM 0 HA ILE A 28 5.970 -4.524 2.308 1.00 0.00 H new ATOM 0 HB ILE A 28 7.726 -5.705 0.892 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.566 -7.826 0.676 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.122 -6.815 -0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.017 -7.561 2.479 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.570 -6.048 3.302 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.351 -7.321 3.057 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.158 -9.027 -0.739 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.387 -7.775 -0.442 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.822 -8.802 0.897 1.00 0.00 H new ATOM 451 N CYS A 29 6.777 -3.848 -0.225 1.00 0.00 N ATOM 452 CA CYS A 29 6.886 -3.025 -1.414 1.00 0.00 C ATOM 453 C CYS A 29 7.087 -3.920 -2.622 1.00 0.00 C ATOM 454 O CYS A 29 7.852 -4.880 -2.562 1.00 0.00 O ATOM 455 CB CYS A 29 8.091 -2.103 -1.253 1.00 0.00 C ATOM 456 SG CYS A 29 8.326 -0.869 -2.550 1.00 0.00 S ATOM 0 H CYS A 29 7.665 -4.003 0.253 1.00 0.00 H new ATOM 0 HA CYS A 29 5.981 -2.434 -1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.001 -1.585 -0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.989 -2.718 -1.198 1.00 0.00 H new ATOM 0 HG CYS A 29 8.709 0.253 -2.017 1.00 0.00 H new ATOM 461 N PRO A 30 6.424 -3.611 -3.739 1.00 0.00 N ATOM 462 CA PRO A 30 6.557 -4.396 -4.957 1.00 0.00 C ATOM 463 C PRO A 30 7.858 -4.062 -5.669 1.00 0.00 C ATOM 464 O PRO A 30 8.302 -4.779 -6.562 1.00 0.00 O ATOM 465 CB PRO A 30 5.347 -3.967 -5.784 1.00 0.00 C ATOM 466 CG PRO A 30 5.045 -2.575 -5.338 1.00 0.00 C ATOM 467 CD PRO A 30 5.516 -2.461 -3.912 1.00 0.00 C ATOM 0 HA PRO A 30 6.586 -5.471 -4.778 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.567 -4.000 -6.851 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.498 -4.629 -5.613 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.553 -1.848 -5.972 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.977 -2.370 -5.410 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.031 -1.517 -3.737 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.681 -2.503 -3.212 1.00 0.00 H new ATOM 475 N ARG A 31 8.465 -2.957 -5.248 1.00 0.00 N ATOM 476 CA ARG A 31 9.704 -2.497 -5.837 1.00 0.00 C ATOM 477 C ARG A 31 10.914 -2.990 -5.047 1.00 0.00 C ATOM 478 O ARG A 31 11.835 -3.562 -5.624 1.00 0.00 O ATOM 479 CB ARG A 31 9.724 -0.971 -5.906 1.00 0.00 C ATOM 480 CG ARG A 31 8.357 -0.348 -6.107 1.00 0.00 C ATOM 481 CD ARG A 31 8.442 0.928 -6.921 1.00 0.00 C ATOM 482 NE ARG A 31 8.846 0.668 -8.303 1.00 0.00 N ATOM 483 CZ ARG A 31 9.807 1.331 -8.948 1.00 0.00 C ATOM 484 NH1 ARG A 31 10.484 2.302 -8.345 1.00 0.00 N ATOM 485 NH2 ARG A 31 10.090 1.019 -10.207 1.00 0.00 N ATOM 0 H ARG A 31 8.111 -2.365 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 31 9.762 -2.908 -6.845 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.159 -0.581 -4.986 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.377 -0.662 -6.722 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.702 -1.059 -6.611 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.908 -0.133 -5.137 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.474 1.428 -6.914 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.156 1.608 -6.456 1.00 0.00 H new ATOM 0 HE ARG A 31 8.359 -0.072 -8.808 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.271 2.548 -7.378 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.217 2.802 -8.849 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.573 0.275 -10.677 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.824 1.523 -10.705 1.00 0.00 H new ATOM 499 N CYS A 32 10.916 -2.787 -3.725 1.00 0.00 N ATOM 500 CA CYS A 32 12.115 -3.089 -2.945 1.00 0.00 C ATOM 501 C CYS A 32 11.876 -4.160 -1.875 1.00 0.00 C ATOM 502 O CYS A 32 12.819 -4.610 -1.224 1.00 0.00 O ATOM 503 CB CYS A 32 12.689 -1.814 -2.310 1.00 0.00 C ATOM 504 SG CYS A 32 11.660 -1.079 -1.015 1.00 0.00 S ATOM 0 H CYS A 32 10.127 -2.426 -3.189 1.00 0.00 H new ATOM 0 HA CYS A 32 12.844 -3.498 -3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.668 -2.044 -1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.845 -1.073 -3.094 1.00 0.00 H new ATOM 0 HG CYS A 32 10.456 -0.893 -1.470 1.00 0.00 H new ATOM 509 N GLU A 33 10.606 -4.560 -1.701 1.00 0.00 N ATOM 510 CA GLU A 33 10.231 -5.629 -0.761 1.00 0.00 C ATOM 511 C GLU A 33 10.694 -5.309 0.660 1.00 0.00 C ATOM 512 O GLU A 33 11.138 -6.190 1.394 1.00 0.00 O ATOM 513 CB GLU A 33 10.827 -6.968 -1.207 1.00 0.00 C ATOM 514 CG GLU A 33 10.475 -7.362 -2.630 1.00 0.00 C ATOM 515 CD GLU A 33 11.164 -8.641 -3.056 1.00 0.00 C ATOM 516 OE1 GLU A 33 12.405 -8.634 -3.197 1.00 0.00 O ATOM 517 OE2 GLU A 33 10.472 -9.658 -3.255 1.00 0.00 O ATOM 0 H GLU A 33 9.816 -4.155 -2.203 1.00 0.00 H new ATOM 0 HA GLU A 33 9.143 -5.700 -0.761 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.912 -6.919 -1.113 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.483 -7.750 -0.530 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.396 -7.487 -2.714 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.756 -6.556 -3.308 1.00 0.00 H new ATOM 524 N SER A 34 10.562 -4.052 1.041 1.00 0.00 N ATOM 525 CA SER A 34 11.102 -3.573 2.306 1.00 0.00 C ATOM 526 C SER A 34 10.099 -3.709 3.448 1.00 0.00 C ATOM 527 O SER A 34 10.367 -4.373 4.449 1.00 0.00 O ATOM 528 CB SER A 34 11.527 -2.110 2.153 1.00 0.00 C ATOM 529 OG SER A 34 11.774 -1.504 3.406 1.00 0.00 O ATOM 0 H SER A 34 10.083 -3.339 0.491 1.00 0.00 H new ATOM 0 HA SER A 34 11.964 -4.190 2.559 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.425 -2.054 1.538 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.747 -1.557 1.629 1.00 0.00 H new ATOM 0 HG SER A 34 12.044 -0.572 3.271 1.00 0.00 H new ATOM 535 N GLY A 35 8.938 -3.089 3.286 1.00 0.00 N ATOM 536 CA GLY A 35 7.960 -3.064 4.346 1.00 0.00 C ATOM 537 C GLY A 35 7.792 -1.668 4.907 1.00 0.00 C ATOM 538 O GLY A 35 6.784 -1.363 5.544 1.00 0.00 O ATOM 0 H GLY A 35 8.659 -2.602 2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.003 -3.424 3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.265 -3.744 5.142 1.00 0.00 H new ATOM 542 N PHE A 36 8.794 -0.822 4.669 1.00 0.00 N ATOM 543 CA PHE A 36 8.734 0.584 5.068 1.00 0.00 C ATOM 544 C PHE A 36 7.783 1.356 4.162 1.00 0.00 C ATOM 545 O PHE A 36 8.213 2.072 3.255 1.00 0.00 O ATOM 546 CB PHE A 36 10.124 1.227 5.018 1.00 0.00 C ATOM 547 CG PHE A 36 11.024 0.828 6.151 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.333 -0.500 6.379 1.00 0.00 C ATOM 549 CD2 PHE A 36 11.560 1.791 6.986 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.163 -0.863 7.420 1.00 0.00 C ATOM 551 CE2 PHE A 36 12.393 1.437 8.029 1.00 0.00 C ATOM 552 CZ PHE A 36 12.695 0.107 8.245 1.00 0.00 C ATOM 0 H PHE A 36 9.660 -1.087 4.200 1.00 0.00 H new ATOM 0 HA PHE A 36 8.365 0.624 6.093 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.603 0.959 4.076 1.00 0.00 H new ATOM 0 HB3 PHE A 36 10.012 2.311 5.022 1.00 0.00 H new ATOM 0 HD1 PHE A 36 10.920 -1.262 5.735 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.324 2.832 6.821 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.396 -1.904 7.589 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.807 2.198 8.674 1.00 0.00 H new ATOM 0 HZ PHE A 36 13.347 -0.174 9.059 1.00 0.00 H new ATOM 562 N ILE A 37 6.494 1.196 4.403 1.00 0.00 N ATOM 563 CA ILE A 37 5.477 1.819 3.577 1.00 0.00 C ATOM 564 C ILE A 37 4.402 2.463 4.439 1.00 0.00 C ATOM 565 O ILE A 37 4.135 2.015 5.554 1.00 0.00 O ATOM 566 CB ILE A 37 4.840 0.796 2.611 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.264 -0.402 3.383 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.867 0.347 1.582 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.805 -1.549 2.500 1.00 0.00 C ATOM 0 H ILE A 37 6.125 0.635 5.171 1.00 0.00 H new ATOM 0 HA ILE A 37 5.962 2.595 2.984 1.00 0.00 H new ATOM 0 HB ILE A 37 4.013 1.274 2.087 1.00 0.00 H new ATOM 0 HG12 ILE A 37 5.021 -0.771 4.075 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.421 -0.061 3.984 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.411 -0.374 0.904 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.214 1.210 1.014 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.712 -0.117 2.090 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.413 -2.353 3.123 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.024 -1.199 1.825 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.648 -1.920 1.918 1.00 0.00 H new ATOM 581 N GLU A 38 3.799 3.520 3.921 1.00 0.00 N ATOM 582 CA GLU A 38 2.772 4.247 4.652 1.00 0.00 C ATOM 583 C GLU A 38 1.412 4.112 3.987 1.00 0.00 C ATOM 584 O GLU A 38 1.246 4.449 2.818 1.00 0.00 O ATOM 585 CB GLU A 38 3.139 5.724 4.776 1.00 0.00 C ATOM 586 CG GLU A 38 4.121 6.014 5.893 1.00 0.00 C ATOM 587 CD GLU A 38 4.255 7.495 6.167 1.00 0.00 C ATOM 588 OE1 GLU A 38 5.014 8.168 5.444 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.600 7.993 7.103 1.00 0.00 O ATOM 0 H GLU A 38 4.003 3.895 2.995 1.00 0.00 H new ATOM 0 HA GLU A 38 2.713 3.808 5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.565 6.064 3.832 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.230 6.303 4.943 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.796 5.506 6.801 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.097 5.605 5.631 1.00 0.00 H new ATOM 596 N GLU A 39 0.454 3.597 4.743 1.00 0.00 N ATOM 597 CA GLU A 39 -0.919 3.477 4.287 1.00 0.00 C ATOM 598 C GLU A 39 -1.548 4.864 4.246 1.00 0.00 C ATOM 599 O GLU A 39 -1.709 5.514 5.282 1.00 0.00 O ATOM 600 CB GLU A 39 -1.682 2.535 5.231 1.00 0.00 C ATOM 601 CG GLU A 39 -3.020 2.030 4.704 1.00 0.00 C ATOM 602 CD GLU A 39 -4.130 3.052 4.791 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.615 3.315 5.912 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.540 3.575 3.742 1.00 0.00 O ATOM 0 H GLU A 39 0.609 3.251 5.690 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.959 3.054 3.283 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.049 1.675 5.450 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.854 3.053 6.174 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.900 1.725 3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.310 1.142 5.266 1.00 0.00 H new ATOM 611 N LEU A 40 -1.869 5.315 3.047 1.00 0.00 N ATOM 612 CA LEU A 40 -2.359 6.671 2.842 1.00 0.00 C ATOM 613 C LEU A 40 -3.817 6.805 3.271 1.00 0.00 C ATOM 614 O LEU A 40 -4.715 6.539 2.443 1.00 0.00 O ATOM 615 CB LEU A 40 -2.200 7.073 1.376 1.00 0.00 C ATOM 616 CG LEU A 40 -0.764 7.068 0.845 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.739 7.413 -0.629 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.109 8.034 1.634 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.063 7.195 4.431 1.00 0.00 O ATOM 0 H LEU A 40 -1.799 4.760 2.194 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.764 7.341 3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.798 6.397 0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.615 8.072 1.244 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.360 6.063 0.971 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.290 7.404 -0.987 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.323 6.679 -1.184 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.167 8.405 -0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.124 8.013 1.238 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.294 9.043 1.546 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.122 7.739 2.683 1.00 0.00 H new