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 -149:sc= -0.496! USER MOD Set 1.2: A 16 CYS SG : rot 127:sc= -0.678 USER MOD Set 1.3: A 29 CYS SG : rot 138:sc= -0.831 USER MOD Set 1.4: A 32 CYS SG : rot -54:sc= -1.55 USER MOD Set 2.1: A 15 CYS SG : rot -120:sc= -1.67! USER MOD Set 2.2: A 34 SER OG : rot -161:sc= 1.1 USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 0.707 USER MOD Set 3.2: A 27 TYR OH : rot -49:sc= 0.806 USER MOD Single : A 14 HIS : no HD1:sc= 1.04 K(o=1,f=-5.6!) USER MOD Single : A 17 SER OG : rot 13:sc= 0.965 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.389 2.222 -1.741 1.00 0.00 N ATOM 138 CA ARG A 10 -2.454 3.309 -1.962 1.00 0.00 C ATOM 139 C ARG A 10 -1.490 3.429 -0.785 1.00 0.00 C ATOM 140 O ARG A 10 -1.860 3.863 0.310 1.00 0.00 O ATOM 141 CB ARG A 10 -3.197 4.628 -2.175 1.00 0.00 C ATOM 142 CG ARG A 10 -4.219 4.928 -1.098 1.00 0.00 C ATOM 143 CD ARG A 10 -4.564 6.394 -1.069 1.00 0.00 C ATOM 144 NE ARG A 10 -5.716 6.717 -1.906 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.583 7.684 -1.620 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.474 8.355 -0.479 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.570 7.963 -2.460 1.00 0.00 N ATOM 0 HA ARG A 10 -1.881 3.088 -2.863 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.473 5.441 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.698 4.601 -3.143 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.121 4.343 -1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.828 4.624 -0.127 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.770 6.695 -0.042 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.703 6.973 -1.404 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.864 6.172 -2.755 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.726 8.128 0.176 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.138 9.097 -0.258 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.666 7.436 -3.328 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.234 8.705 -2.238 1.00 0.00 H new ATOM 161 N TYR A 11 -0.264 3.008 -1.003 1.00 0.00 N ATOM 162 CA TYR A 11 0.768 3.113 0.007 1.00 0.00 C ATOM 163 C TYR A 11 1.905 3.966 -0.493 1.00 0.00 C ATOM 164 O TYR A 11 2.028 4.204 -1.687 1.00 0.00 O ATOM 165 CB TYR A 11 1.299 1.739 0.395 1.00 0.00 C ATOM 166 CG TYR A 11 0.518 1.076 1.501 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.745 0.545 1.279 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.055 0.981 2.773 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.447 -0.063 2.300 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.366 0.378 3.796 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.886 -0.145 3.560 1.00 0.00 C ATOM 172 OH TYR A 11 -1.581 -0.746 4.588 1.00 0.00 O ATOM 0 H TYR A 11 0.045 2.586 -1.879 1.00 0.00 H new ATOM 0 HA TYR A 11 0.324 3.577 0.888 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.287 1.094 -0.483 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.339 1.836 0.705 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.184 0.608 0.294 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.036 1.390 2.965 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.429 -0.472 2.115 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.804 0.314 4.781 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.042 -0.720 5.406 1.00 0.00 H new ATOM 182 N PHE A 12 2.725 4.428 0.419 1.00 0.00 N ATOM 183 CA PHE A 12 3.882 5.209 0.055 1.00 0.00 C ATOM 184 C PHE A 12 5.126 4.625 0.701 1.00 0.00 C ATOM 185 O PHE A 12 5.292 4.677 1.917 1.00 0.00 O ATOM 186 CB PHE A 12 3.683 6.658 0.472 1.00 0.00 C ATOM 187 CG PHE A 12 4.568 7.604 -0.264 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.171 8.098 -1.491 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.789 7.992 0.258 1.00 0.00 C ATOM 190 CE1 PHE A 12 4.979 8.970 -2.192 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.604 8.864 -0.437 1.00 0.00 C ATOM 192 CZ PHE A 12 6.199 9.354 -1.665 1.00 0.00 C ATOM 0 H PHE A 12 2.612 4.276 1.421 1.00 0.00 H new ATOM 0 HA PHE A 12 4.011 5.179 -1.027 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.643 6.938 0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.871 6.751 1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.220 7.799 -1.906 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.107 7.610 1.217 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.659 9.352 -3.150 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.555 9.162 -0.022 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.834 10.035 -2.212 1.00 0.00 H new ATOM 202 N CYS A 13 5.988 4.056 -0.120 1.00 0.00 N ATOM 203 CA CYS A 13 7.184 3.401 0.374 1.00 0.00 C ATOM 204 C CYS A 13 8.233 4.425 0.779 1.00 0.00 C ATOM 205 O CYS A 13 8.511 5.359 0.038 1.00 0.00 O ATOM 206 CB CYS A 13 7.750 2.461 -0.690 1.00 0.00 C ATOM 207 SG CYS A 13 9.347 1.743 -0.248 1.00 0.00 S ATOM 0 H CYS A 13 5.882 4.034 -1.134 1.00 0.00 H new ATOM 0 HA CYS A 13 6.915 2.818 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.037 1.656 -0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.854 3.008 -1.627 1.00 0.00 H new ATOM 0 HG CYS A 13 10.041 1.531 -1.327 1.00 0.00 H new ATOM 212 N HIS A 14 8.810 4.236 1.955 1.00 0.00 N ATOM 213 CA HIS A 14 9.872 5.108 2.443 1.00 0.00 C ATOM 214 C HIS A 14 11.213 4.717 1.835 1.00 0.00 C ATOM 215 O HIS A 14 12.131 5.527 1.755 1.00 0.00 O ATOM 216 CB HIS A 14 9.951 5.050 3.970 1.00 0.00 C ATOM 217 CG HIS A 14 9.076 6.056 4.647 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.510 6.854 5.683 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.783 6.393 4.433 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.524 7.637 6.075 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.467 7.378 5.333 1.00 0.00 N ATOM 0 H HIS A 14 8.560 3.482 2.595 1.00 0.00 H new ATOM 0 HA HIS A 14 9.639 6.129 2.141 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.670 4.051 4.304 1.00 0.00 H new ATOM 0 HB3 HIS A 14 10.984 5.210 4.280 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.123 5.966 3.692 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.575 8.367 6.870 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.559 7.836 5.415 1.00 0.00 H new ATOM 230 N CYS A 15 11.305 3.474 1.393 1.00 0.00 N ATOM 231 CA CYS A 15 12.529 2.953 0.800 1.00 0.00 C ATOM 232 C CYS A 15 12.659 3.384 -0.661 1.00 0.00 C ATOM 233 O CYS A 15 13.762 3.537 -1.180 1.00 0.00 O ATOM 234 CB CYS A 15 12.534 1.430 0.911 1.00 0.00 C ATOM 235 SG CYS A 15 12.428 0.828 2.607 1.00 0.00 S ATOM 0 H CYS A 15 10.540 2.800 1.434 1.00 0.00 H new ATOM 0 HA CYS A 15 13.384 3.360 1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.696 1.030 0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.445 1.044 0.454 1.00 0.00 H new ATOM 0 HG CYS A 15 13.478 0.112 2.880 1.00 0.00 H new ATOM 241 N CYS A 16 11.520 3.579 -1.316 1.00 0.00 N ATOM 242 CA CYS A 16 11.501 4.011 -2.714 1.00 0.00 C ATOM 243 C CYS A 16 11.048 5.469 -2.840 1.00 0.00 C ATOM 244 O CYS A 16 11.245 6.106 -3.872 1.00 0.00 O ATOM 245 CB CYS A 16 10.562 3.131 -3.543 1.00 0.00 C ATOM 246 SG CYS A 16 11.004 1.376 -3.607 1.00 0.00 S ATOM 0 H CYS A 16 10.597 3.446 -0.904 1.00 0.00 H new ATOM 0 HA CYS A 16 12.520 3.918 -3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.554 3.221 -3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.532 3.519 -4.561 1.00 0.00 H new ATOM 0 HG CYS A 16 9.982 0.658 -3.247 1.00 0.00 H new ATOM 251 N SER A 17 10.438 5.966 -1.764 1.00 0.00 N ATOM 252 CA SER A 17 9.794 7.288 -1.715 1.00 0.00 C ATOM 253 C SER A 17 8.815 7.484 -2.871 1.00 0.00 C ATOM 254 O SER A 17 8.766 8.547 -3.490 1.00 0.00 O ATOM 255 CB SER A 17 10.820 8.434 -1.649 1.00 0.00 C ATOM 256 OG SER A 17 11.712 8.425 -2.754 1.00 0.00 O ATOM 0 H SER A 17 10.374 5.455 -0.883 1.00 0.00 H new ATOM 0 HA SER A 17 9.220 7.320 -0.789 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.294 9.388 -1.618 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.391 8.354 -0.724 1.00 0.00 H new ATOM 0 HG SER A 17 11.376 7.812 -3.441 1.00 0.00 H new ATOM 262 N VAL A 18 8.023 6.451 -3.144 1.00 0.00 N ATOM 263 CA VAL A 18 7.018 6.504 -4.199 1.00 0.00 C ATOM 264 C VAL A 18 5.744 5.811 -3.746 1.00 0.00 C ATOM 265 O VAL A 18 5.749 5.049 -2.772 1.00 0.00 O ATOM 266 CB VAL A 18 7.495 5.837 -5.509 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.743 6.509 -6.052 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.739 4.356 -5.296 1.00 0.00 C ATOM 0 H VAL A 18 8.059 5.562 -2.645 1.00 0.00 H new ATOM 0 HA VAL A 18 6.836 7.560 -4.398 1.00 0.00 H new ATOM 0 HB VAL A 18 6.704 5.957 -6.249 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.051 6.015 -6.973 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.531 7.559 -6.256 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.544 6.437 -5.317 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.074 3.904 -6.230 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.504 4.220 -4.532 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.814 3.878 -4.973 1.00 0.00 H new ATOM 278 N GLU A 19 4.665 6.070 -4.468 1.00 0.00 N ATOM 279 CA GLU A 19 3.366 5.497 -4.150 1.00 0.00 C ATOM 280 C GLU A 19 3.249 4.101 -4.766 1.00 0.00 C ATOM 281 O GLU A 19 3.538 3.912 -5.949 1.00 0.00 O ATOM 282 CB GLU A 19 2.252 6.400 -4.678 1.00 0.00 C ATOM 283 CG GLU A 19 0.977 6.323 -3.867 1.00 0.00 C ATOM 284 CD GLU A 19 -0.238 6.784 -4.644 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.730 6.021 -5.501 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.702 7.919 -4.412 1.00 0.00 O ATOM 0 H GLU A 19 4.664 6.679 -5.286 1.00 0.00 H new ATOM 0 HA GLU A 19 3.268 5.416 -3.067 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.605 7.431 -4.688 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.033 6.128 -5.711 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.823 5.296 -3.536 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.084 6.934 -2.971 1.00 0.00 H new ATOM 293 N ILE A 20 2.825 3.133 -3.966 1.00 0.00 N ATOM 294 CA ILE A 20 2.799 1.733 -4.380 1.00 0.00 C ATOM 295 C ILE A 20 1.510 1.042 -3.961 1.00 0.00 C ATOM 296 O ILE A 20 0.729 1.567 -3.165 1.00 0.00 O ATOM 297 CB ILE A 20 3.964 0.940 -3.746 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.924 1.088 -2.225 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.300 1.405 -4.297 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.055 -0.217 -1.478 1.00 0.00 C ATOM 0 H ILE A 20 2.490 3.292 -3.016 1.00 0.00 H new ATOM 0 HA ILE A 20 2.884 1.743 -5.467 1.00 0.00 H new ATOM 0 HB ILE A 20 3.849 -0.114 -4.001 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.728 1.755 -1.914 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.986 1.565 -1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.104 0.832 -3.835 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.321 1.254 -5.376 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.436 2.464 -4.076 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.018 -0.028 -0.405 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.237 -0.880 -1.758 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.006 -0.687 -1.730 1.00 0.00 H new ATOM 312 N VAL A 21 1.305 -0.136 -4.524 1.00 0.00 N ATOM 313 CA VAL A 21 0.292 -1.063 -4.058 1.00 0.00 C ATOM 314 C VAL A 21 0.995 -2.316 -3.520 1.00 0.00 C ATOM 315 O VAL A 21 1.588 -3.086 -4.279 1.00 0.00 O ATOM 316 CB VAL A 21 -0.714 -1.421 -5.180 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.013 -1.755 -6.472 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.619 -2.570 -4.755 1.00 0.00 C ATOM 0 H VAL A 21 1.841 -0.477 -5.322 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.289 -0.595 -3.263 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.341 -0.548 -5.360 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.714 -2.003 -7.245 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.602 -0.895 -6.791 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.673 -2.607 -6.308 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.316 -2.801 -5.561 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.013 -3.449 -4.536 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.177 -2.283 -3.864 1.00 0.00 H new ATOM 328 N PRO A 22 0.978 -2.507 -2.193 1.00 0.00 N ATOM 329 CA PRO A 22 1.766 -3.550 -1.528 1.00 0.00 C ATOM 330 C PRO A 22 1.317 -4.962 -1.863 1.00 0.00 C ATOM 331 O PRO A 22 0.154 -5.202 -2.197 1.00 0.00 O ATOM 332 CB PRO A 22 1.539 -3.291 -0.035 1.00 0.00 C ATOM 333 CG PRO A 22 0.950 -1.931 0.045 1.00 0.00 C ATOM 334 CD PRO A 22 0.194 -1.730 -1.229 1.00 0.00 C ATOM 0 HA PRO A 22 2.807 -3.498 -1.847 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.869 -4.035 0.395 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.475 -3.347 0.520 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.290 -1.843 0.908 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.728 -1.176 0.160 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.831 -2.093 -1.154 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.139 -0.677 -1.506 1.00 0.00 H new ATOM 342 N ARG A 23 2.252 -5.897 -1.763 1.00 0.00 N ATOM 343 CA ARG A 23 1.927 -7.305 -1.858 1.00 0.00 C ATOM 344 C ARG A 23 1.368 -7.738 -0.516 1.00 0.00 C ATOM 345 O ARG A 23 2.126 -8.009 0.407 1.00 0.00 O ATOM 346 CB ARG A 23 3.174 -8.128 -2.193 1.00 0.00 C ATOM 347 CG ARG A 23 3.854 -7.727 -3.492 1.00 0.00 C ATOM 348 CD ARG A 23 5.099 -8.562 -3.738 1.00 0.00 C ATOM 349 NE ARG A 23 5.853 -8.102 -4.903 1.00 0.00 N ATOM 350 CZ ARG A 23 7.136 -8.393 -5.126 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.794 -9.196 -4.293 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.748 -7.900 -6.195 1.00 0.00 N ATOM 0 H ARG A 23 3.242 -5.701 -1.616 1.00 0.00 H new ATOM 0 HA ARG A 23 1.199 -7.467 -2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.890 -8.032 -1.376 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.896 -9.180 -2.251 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.159 -7.851 -4.323 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.122 -6.671 -3.455 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.739 -8.525 -2.856 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.813 -9.604 -3.881 1.00 0.00 H new ATOM 0 HE ARG A 23 5.368 -7.522 -5.588 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.318 -9.590 -3.482 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.775 -9.417 -4.466 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.238 -7.300 -6.844 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.729 -8.121 -6.368 1.00 0.00 H new ATOM 366 N LEU A 24 0.049 -7.815 -0.433 1.00 0.00 N ATOM 367 CA LEU A 24 -0.657 -7.960 0.833 1.00 0.00 C ATOM 368 C LEU A 24 -0.198 -9.155 1.682 1.00 0.00 C ATOM 369 O LEU A 24 -0.083 -9.004 2.895 1.00 0.00 O ATOM 370 CB LEU A 24 -2.156 -8.013 0.578 1.00 0.00 C ATOM 371 CG LEU A 24 -2.939 -6.817 1.121 1.00 0.00 C ATOM 372 CD1 LEU A 24 -2.933 -6.815 2.641 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.362 -5.515 0.586 1.00 0.00 C ATOM 0 H LEU A 24 -0.566 -7.779 -1.246 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.409 -7.082 1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.326 -8.084 -0.496 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.555 -8.924 1.024 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.972 -6.904 0.783 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.496 -5.956 3.006 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.393 -7.732 3.008 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.906 -6.755 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.931 -4.675 0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.320 -5.425 0.894 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.420 -5.511 -0.502 1.00 0.00 H new ATOM 385 N PRO A 25 0.057 -10.352 1.092 1.00 0.00 N ATOM 386 CA PRO A 25 0.580 -11.506 1.841 1.00 0.00 C ATOM 387 C PRO A 25 1.719 -11.142 2.797 1.00 0.00 C ATOM 388 O PRO A 25 1.687 -11.492 3.978 1.00 0.00 O ATOM 389 CB PRO A 25 1.088 -12.415 0.727 1.00 0.00 C ATOM 390 CG PRO A 25 0.143 -12.174 -0.387 1.00 0.00 C ATOM 391 CD PRO A 25 -0.180 -10.707 -0.328 1.00 0.00 C ATOM 0 HA PRO A 25 -0.177 -11.952 2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 25 2.111 -12.167 0.444 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.087 -13.461 1.033 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.590 -12.439 -1.345 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.757 -12.779 -0.276 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.458 -10.129 -0.997 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.211 -10.512 -0.623 1.00 0.00 H new ATOM 399 N ASP A 26 2.715 -10.428 2.286 1.00 0.00 N ATOM 400 CA ASP A 26 3.863 -10.019 3.094 1.00 0.00 C ATOM 401 C ASP A 26 3.730 -8.571 3.542 1.00 0.00 C ATOM 402 O ASP A 26 4.455 -8.106 4.425 1.00 0.00 O ATOM 403 CB ASP A 26 5.164 -10.188 2.307 1.00 0.00 C ATOM 404 CG ASP A 26 5.672 -11.611 2.313 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.164 -12.435 1.520 1.00 0.00 O ATOM 406 OD2 ASP A 26 6.587 -11.916 3.105 1.00 0.00 O ATOM 0 H ASP A 26 2.753 -10.119 1.315 1.00 0.00 H new ATOM 0 HA ASP A 26 3.888 -10.660 3.975 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.004 -9.869 1.277 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.926 -9.533 2.729 1.00 0.00 H new ATOM 411 N TYR A 27 2.791 -7.876 2.910 1.00 0.00 N ATOM 412 CA TYR A 27 2.552 -6.455 3.137 1.00 0.00 C ATOM 413 C TYR A 27 3.803 -5.638 2.815 1.00 0.00 C ATOM 414 O TYR A 27 4.108 -4.655 3.486 1.00 0.00 O ATOM 415 CB TYR A 27 2.094 -6.197 4.575 1.00 0.00 C ATOM 416 CG TYR A 27 0.793 -5.429 4.664 1.00 0.00 C ATOM 417 CD1 TYR A 27 0.467 -4.463 3.718 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.108 -5.666 5.695 1.00 0.00 C ATOM 419 CE1 TYR A 27 -0.717 -3.758 3.797 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.296 -4.963 5.780 1.00 0.00 C ATOM 421 CZ TYR A 27 -1.594 -4.011 4.829 1.00 0.00 C ATOM 422 OH TYR A 27 -2.774 -3.306 4.909 1.00 0.00 O ATOM 0 H TYR A 27 2.166 -8.288 2.217 1.00 0.00 H new ATOM 0 HA TYR A 27 1.753 -6.138 2.467 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.979 -7.152 5.088 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.871 -5.643 5.102 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.152 -4.261 2.908 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.123 -6.411 6.442 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.955 -3.012 3.053 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.986 -5.159 6.587 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.589 -2.348 4.819 1.00 0.00 H new ATOM 432 N ILE A 28 4.516 -6.047 1.771 1.00 0.00 N ATOM 433 CA ILE A 28 5.761 -5.393 1.404 1.00 0.00 C ATOM 434 C ILE A 28 5.606 -4.551 0.148 1.00 0.00 C ATOM 435 O ILE A 28 4.520 -4.423 -0.412 1.00 0.00 O ATOM 436 CB ILE A 28 6.905 -6.405 1.173 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.443 -7.539 0.252 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.413 -6.954 2.496 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.544 -8.504 -0.133 1.00 0.00 C ATOM 0 H ILE A 28 4.252 -6.826 1.168 1.00 0.00 H new ATOM 0 HA ILE A 28 6.015 -4.751 2.247 1.00 0.00 H new ATOM 0 HB ILE A 28 7.730 -5.885 0.685 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.645 -8.093 0.746 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.018 -7.107 -0.654 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.218 -7.665 2.310 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.787 -6.135 3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.599 -7.457 3.018 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.138 -9.277 -0.785 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.334 -7.965 -0.657 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.954 -8.965 0.765 1.00 0.00 H new ATOM 451 N CYS A 29 6.728 -4.018 -0.296 1.00 0.00 N ATOM 452 CA CYS A 29 6.794 -3.168 -1.468 1.00 0.00 C ATOM 453 C CYS A 29 6.978 -4.037 -2.701 1.00 0.00 C ATOM 454 O CYS A 29 7.696 -5.032 -2.649 1.00 0.00 O ATOM 455 CB CYS A 29 8.000 -2.248 -1.301 1.00 0.00 C ATOM 456 SG CYS A 29 8.221 -0.967 -2.553 1.00 0.00 S ATOM 0 H CYS A 29 7.631 -4.166 0.154 1.00 0.00 H new ATOM 0 HA CYS A 29 5.881 -2.583 -1.580 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.926 -1.763 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.899 -2.865 -1.283 1.00 0.00 H new ATOM 0 HG CYS A 29 8.565 0.147 -1.978 1.00 0.00 H new ATOM 461 N PRO A 30 6.354 -3.676 -3.827 1.00 0.00 N ATOM 462 CA PRO A 30 6.484 -4.443 -5.058 1.00 0.00 C ATOM 463 C PRO A 30 7.779 -4.095 -5.770 1.00 0.00 C ATOM 464 O PRO A 30 8.162 -4.723 -6.754 1.00 0.00 O ATOM 465 CB PRO A 30 5.269 -4.000 -5.869 1.00 0.00 C ATOM 466 CG PRO A 30 4.987 -2.606 -5.418 1.00 0.00 C ATOM 467 CD PRO A 30 5.496 -2.485 -4.004 1.00 0.00 C ATOM 0 HA PRO A 30 6.517 -5.521 -4.898 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.476 -4.034 -6.939 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.415 -4.653 -5.688 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.481 -1.884 -6.068 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.918 -2.396 -5.462 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.059 -1.563 -3.861 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.677 -2.473 -3.285 1.00 0.00 H new ATOM 475 N ARG A 31 8.449 -3.080 -5.241 1.00 0.00 N ATOM 476 CA ARG A 31 9.677 -2.581 -5.817 1.00 0.00 C ATOM 477 C ARG A 31 10.889 -3.086 -5.039 1.00 0.00 C ATOM 478 O ARG A 31 11.762 -3.745 -5.602 1.00 0.00 O ATOM 479 CB ARG A 31 9.653 -1.055 -5.810 1.00 0.00 C ATOM 480 CG ARG A 31 8.258 -0.479 -5.949 1.00 0.00 C ATOM 481 CD ARG A 31 8.281 1.018 -6.172 1.00 0.00 C ATOM 482 NE ARG A 31 9.155 1.408 -7.276 1.00 0.00 N ATOM 483 CZ ARG A 31 8.798 2.219 -8.273 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.541 2.639 -8.390 1.00 0.00 N ATOM 485 NH2 ARG A 31 9.701 2.581 -9.171 1.00 0.00 N ATOM 0 H ARG A 31 8.151 -2.584 -4.401 1.00 0.00 H new ATOM 0 HA ARG A 31 9.757 -2.944 -6.842 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.097 -0.695 -4.882 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.275 -0.685 -6.625 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.748 -0.962 -6.783 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.682 -0.703 -5.051 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.268 1.367 -6.374 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.612 1.513 -5.259 1.00 0.00 H new ATOM 0 HE ARG A 31 10.104 1.034 -7.285 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.839 2.341 -7.713 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.280 3.259 -9.157 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.659 2.240 -9.097 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.438 3.201 -9.937 1.00 0.00 H new ATOM 499 N CYS A 32 10.927 -2.801 -3.735 1.00 0.00 N ATOM 500 CA CYS A 32 12.108 -3.120 -2.940 1.00 0.00 C ATOM 501 C CYS A 32 11.834 -4.252 -1.949 1.00 0.00 C ATOM 502 O CYS A 32 12.750 -4.765 -1.310 1.00 0.00 O ATOM 503 CB CYS A 32 12.622 -1.874 -2.204 1.00 0.00 C ATOM 504 SG CYS A 32 11.506 -1.229 -0.934 1.00 0.00 S ATOM 0 H CYS A 32 10.167 -2.358 -3.218 1.00 0.00 H new ATOM 0 HA CYS A 32 12.881 -3.462 -3.628 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.579 -2.112 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.810 -1.088 -2.936 1.00 0.00 H new ATOM 0 HG CYS A 32 10.332 -1.023 -1.452 1.00 0.00 H new ATOM 509 N GLU A 33 10.553 -4.627 -1.831 1.00 0.00 N ATOM 510 CA GLU A 33 10.132 -5.754 -0.993 1.00 0.00 C ATOM 511 C GLU A 33 10.559 -5.566 0.462 1.00 0.00 C ATOM 512 O GLU A 33 10.865 -6.528 1.160 1.00 0.00 O ATOM 513 CB GLU A 33 10.702 -7.057 -1.559 1.00 0.00 C ATOM 514 CG GLU A 33 10.291 -7.303 -3.003 1.00 0.00 C ATOM 515 CD GLU A 33 11.023 -8.464 -3.637 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.556 -9.612 -3.507 1.00 0.00 O ATOM 517 OE2 GLU A 33 12.057 -8.231 -4.295 1.00 0.00 O ATOM 0 H GLU A 33 9.784 -4.159 -2.312 1.00 0.00 H new ATOM 0 HA GLU A 33 9.043 -5.801 -1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.790 -7.030 -1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.367 -7.892 -0.944 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.218 -7.492 -3.042 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.477 -6.401 -3.586 1.00 0.00 H new ATOM 524 N SER A 34 10.539 -4.323 0.918 1.00 0.00 N ATOM 525 CA SER A 34 11.042 -3.993 2.245 1.00 0.00 C ATOM 526 C SER A 34 9.936 -4.015 3.298 1.00 0.00 C ATOM 527 O SER A 34 10.014 -4.763 4.272 1.00 0.00 O ATOM 528 CB SER A 34 11.740 -2.627 2.219 1.00 0.00 C ATOM 529 OG SER A 34 11.907 -2.115 3.526 1.00 0.00 O ATOM 0 H SER A 34 10.181 -3.527 0.391 1.00 0.00 H new ATOM 0 HA SER A 34 11.766 -4.758 2.526 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.712 -2.721 1.735 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.154 -1.927 1.623 1.00 0.00 H new ATOM 0 HG SER A 34 12.060 -1.148 3.481 1.00 0.00 H new ATOM 535 N GLY A 35 8.903 -3.212 3.100 1.00 0.00 N ATOM 536 CA GLY A 35 7.823 -3.164 4.057 1.00 0.00 C ATOM 537 C GLY A 35 7.637 -1.780 4.637 1.00 0.00 C ATOM 538 O GLY A 35 6.581 -1.473 5.187 1.00 0.00 O ATOM 0 H GLY A 35 8.795 -2.595 2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.898 -3.482 3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.022 -3.870 4.863 1.00 0.00 H new ATOM 542 N PHE A 36 8.671 -0.950 4.528 1.00 0.00 N ATOM 543 CA PHE A 36 8.578 0.449 4.946 1.00 0.00 C ATOM 544 C PHE A 36 7.647 1.229 4.025 1.00 0.00 C ATOM 545 O PHE A 36 8.091 1.833 3.046 1.00 0.00 O ATOM 546 CB PHE A 36 9.958 1.104 4.954 1.00 0.00 C ATOM 547 CG PHE A 36 10.766 0.792 6.177 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.507 -0.373 6.265 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.784 1.678 7.238 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.253 -0.651 7.394 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.527 1.409 8.370 1.00 0.00 C ATOM 552 CZ PHE A 36 12.264 0.242 8.449 1.00 0.00 C ATOM 0 H PHE A 36 9.581 -1.219 4.155 1.00 0.00 H new ATOM 0 HA PHE A 36 8.171 0.467 5.957 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.510 0.779 4.072 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.838 2.184 4.874 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.502 -1.073 5.442 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.210 2.591 7.181 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.826 -1.564 7.452 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.533 2.109 9.192 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.847 0.029 9.333 1.00 0.00 H new ATOM 562 N ILE A 37 6.356 1.197 4.330 1.00 0.00 N ATOM 563 CA ILE A 37 5.357 1.868 3.517 1.00 0.00 C ATOM 564 C ILE A 37 4.310 2.544 4.392 1.00 0.00 C ATOM 565 O ILE A 37 4.039 2.100 5.508 1.00 0.00 O ATOM 566 CB ILE A 37 4.667 0.876 2.556 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.018 -0.277 3.337 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.667 0.360 1.537 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.592 -1.446 2.473 1.00 0.00 C ATOM 0 H ILE A 37 5.977 0.709 5.141 1.00 0.00 H new ATOM 0 HA ILE A 37 5.871 2.628 2.928 1.00 0.00 H new ATOM 0 HB ILE A 37 3.872 1.397 2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.721 -0.633 4.090 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.147 0.104 3.869 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.172 -0.339 0.863 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.066 1.196 0.963 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.482 -0.148 2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.143 -2.217 3.099 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.863 -1.108 1.736 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.462 -1.856 1.961 1.00 0.00 H new ATOM 581 N GLU A 38 3.729 3.618 3.884 1.00 0.00 N ATOM 582 CA GLU A 38 2.708 4.352 4.611 1.00 0.00 C ATOM 583 C GLU A 38 1.359 4.247 3.918 1.00 0.00 C ATOM 584 O GLU A 38 1.248 4.483 2.717 1.00 0.00 O ATOM 585 CB GLU A 38 3.094 5.822 4.762 1.00 0.00 C ATOM 586 CG GLU A 38 4.110 6.076 5.860 1.00 0.00 C ATOM 587 CD GLU A 38 4.158 7.531 6.268 1.00 0.00 C ATOM 588 OE1 GLU A 38 3.300 7.954 7.073 1.00 0.00 O ATOM 589 OE2 GLU A 38 5.046 8.264 5.789 1.00 0.00 O ATOM 0 H GLU A 38 3.949 4.002 2.965 1.00 0.00 H new ATOM 0 HA GLU A 38 2.629 3.904 5.601 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.498 6.182 3.815 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.196 6.405 4.968 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.864 5.465 6.728 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.097 5.763 5.519 1.00 0.00 H new ATOM 596 N GLU A 39 0.349 3.875 4.684 1.00 0.00 N ATOM 597 CA GLU A 39 -1.011 3.772 4.182 1.00 0.00 C ATOM 598 C GLU A 39 -1.610 5.169 4.079 1.00 0.00 C ATOM 599 O GLU A 39 -1.765 5.865 5.082 1.00 0.00 O ATOM 600 CB GLU A 39 -1.820 2.868 5.124 1.00 0.00 C ATOM 601 CG GLU A 39 -3.111 2.315 4.540 1.00 0.00 C ATOM 602 CD GLU A 39 -4.246 3.312 4.506 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.955 3.452 5.526 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.456 3.943 3.457 1.00 0.00 O ATOM 0 H GLU A 39 0.447 3.636 5.671 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.029 3.326 3.187 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.190 2.032 5.429 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.060 3.432 6.026 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.918 1.964 3.526 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.420 1.448 5.124 1.00 0.00 H new ATOM 611 N LEU A 40 -1.913 5.574 2.857 1.00 0.00 N ATOM 612 CA LEU A 40 -2.336 6.942 2.576 1.00 0.00 C ATOM 613 C LEU A 40 -3.835 7.130 2.799 1.00 0.00 C ATOM 614 O LEU A 40 -4.231 7.489 3.927 1.00 0.00 O ATOM 615 CB LEU A 40 -1.973 7.317 1.141 1.00 0.00 C ATOM 616 CG LEU A 40 -0.486 7.217 0.798 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.254 7.545 -0.663 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.335 8.137 1.690 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.616 6.942 1.846 1.00 0.00 O ATOM 0 H LEU A 40 -1.874 4.971 2.035 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.812 7.599 3.270 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.530 6.672 0.462 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.305 8.338 0.954 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.162 6.191 0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.810 7.469 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.808 6.843 -1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.596 8.560 -0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.390 8.050 1.429 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.009 9.167 1.548 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.195 7.853 2.733 1.00 0.00 H new