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= 1.78 USER MOD Set 1.2: A 16 CYS SG : rot 127:sc= -0.782 USER MOD Set 1.3: A 29 CYS SG : rot 138:sc= 0.708 USER MOD Set 1.4: A 32 CYS SG : rot -53:sc= -0.0581 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -1.2! C(o=-1.2!,f=-6.2!) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 12:sc= 0.969 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.108 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.426 2.476 -1.778 1.00 0.00 N ATOM 138 CA ARG A 10 -2.393 3.466 -2.030 1.00 0.00 C ATOM 139 C ARG A 10 -1.439 3.561 -0.840 1.00 0.00 C ATOM 140 O ARG A 10 -1.814 4.009 0.248 1.00 0.00 O ATOM 141 CB ARG A 10 -3.025 4.832 -2.310 1.00 0.00 C ATOM 142 CG ARG A 10 -4.075 5.232 -1.287 1.00 0.00 C ATOM 143 CD ARG A 10 -4.309 6.731 -1.276 1.00 0.00 C ATOM 144 NE ARG A 10 -5.595 7.102 -1.858 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.504 7.851 -1.232 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.302 8.239 0.024 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.630 8.190 -1.849 1.00 0.00 N ATOM 0 HA ARG A 10 -1.824 3.155 -2.906 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.241 5.589 -2.331 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.480 4.817 -3.300 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.011 4.720 -1.508 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.759 4.906 -0.296 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.260 7.095 -0.250 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.509 7.224 -1.828 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.811 6.769 -2.798 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.450 7.964 0.512 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.999 8.812 0.499 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.802 7.877 -2.805 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.323 8.763 -1.367 1.00 0.00 H new ATOM 161 N TYR A 11 -0.216 3.111 -1.041 1.00 0.00 N ATOM 162 CA TYR A 11 0.810 3.210 -0.017 1.00 0.00 C ATOM 163 C TYR A 11 1.965 4.053 -0.508 1.00 0.00 C ATOM 164 O TYR A 11 2.085 4.318 -1.697 1.00 0.00 O ATOM 165 CB TYR A 11 1.334 1.835 0.377 1.00 0.00 C ATOM 166 CG TYR A 11 0.517 1.139 1.438 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.763 0.667 1.179 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.045 0.942 2.704 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.491 0.019 2.158 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.331 0.292 3.684 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.939 -0.170 3.408 1.00 0.00 C ATOM 172 OH TYR A 11 -1.658 -0.827 4.377 1.00 0.00 O ATOM 0 H TYR A 11 0.094 2.671 -1.907 1.00 0.00 H new ATOM 0 HA TYR A 11 0.355 3.678 0.856 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.368 1.204 -0.511 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.359 1.938 0.734 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.195 0.808 0.199 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.037 1.306 2.926 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.488 -0.338 1.946 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.762 0.144 4.663 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.128 -0.878 5.200 1.00 0.00 H new ATOM 182 N PHE A 12 2.811 4.468 0.411 1.00 0.00 N ATOM 183 CA PHE A 12 3.991 5.227 0.061 1.00 0.00 C ATOM 184 C PHE A 12 5.218 4.611 0.714 1.00 0.00 C ATOM 185 O PHE A 12 5.340 4.592 1.937 1.00 0.00 O ATOM 186 CB PHE A 12 3.819 6.677 0.496 1.00 0.00 C ATOM 187 CG PHE A 12 4.739 7.618 -0.209 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.379 8.132 -1.437 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.954 7.983 0.344 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.211 9.002 -2.109 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.797 8.855 -0.323 1.00 0.00 C ATOM 192 CZ PHE A 12 6.423 9.364 -1.552 1.00 0.00 C ATOM 0 H PHE A 12 2.702 4.291 1.410 1.00 0.00 H new ATOM 0 HA PHE A 12 4.129 5.203 -1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.789 6.983 0.315 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.989 6.750 1.570 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.434 7.850 -1.877 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.247 7.584 1.304 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.916 9.400 -3.069 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.743 9.136 0.115 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.077 10.044 -2.077 1.00 0.00 H new ATOM 202 N CYS A 13 6.117 4.096 -0.104 1.00 0.00 N ATOM 203 CA CYS A 13 7.309 3.437 0.399 1.00 0.00 C ATOM 204 C CYS A 13 8.368 4.460 0.789 1.00 0.00 C ATOM 205 O CYS A 13 8.626 5.407 0.054 1.00 0.00 O ATOM 206 CB CYS A 13 7.861 2.474 -0.653 1.00 0.00 C ATOM 207 SG CYS A 13 9.501 1.823 -0.263 1.00 0.00 S ATOM 0 H CYS A 13 6.045 4.121 -1.121 1.00 0.00 H new ATOM 0 HA CYS A 13 7.040 2.870 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.168 1.640 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.904 2.987 -1.614 1.00 0.00 H new ATOM 0 HG CYS A 13 10.133 1.551 -1.366 1.00 0.00 H new ATOM 212 N HIS A 14 8.976 4.250 1.950 1.00 0.00 N ATOM 213 CA HIS A 14 10.009 5.145 2.464 1.00 0.00 C ATOM 214 C HIS A 14 11.335 4.944 1.740 1.00 0.00 C ATOM 215 O HIS A 14 12.134 5.868 1.620 1.00 0.00 O ATOM 216 CB HIS A 14 10.194 4.933 3.970 1.00 0.00 C ATOM 217 CG HIS A 14 9.270 5.766 4.800 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.690 6.508 5.880 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.940 5.984 4.694 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.660 7.144 6.400 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.586 6.846 5.699 1.00 0.00 N ATOM 0 H HIS A 14 8.769 3.459 2.560 1.00 0.00 H new ATOM 0 HA HIS A 14 9.681 6.169 2.283 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.034 3.881 4.205 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.224 5.166 4.239 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.279 5.558 3.954 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.691 7.800 7.257 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.645 7.199 5.875 1.00 0.00 H new ATOM 230 N CYS A 15 11.556 3.735 1.248 1.00 0.00 N ATOM 231 CA CYS A 15 12.794 3.410 0.557 1.00 0.00 C ATOM 232 C CYS A 15 12.750 3.919 -0.881 1.00 0.00 C ATOM 233 O CYS A 15 13.694 4.542 -1.367 1.00 0.00 O ATOM 234 CB CYS A 15 13.014 1.897 0.577 1.00 0.00 C ATOM 235 SG CYS A 15 14.586 1.357 -0.130 1.00 0.00 S ATOM 0 H CYS A 15 10.894 2.962 1.314 1.00 0.00 H new ATOM 0 HA CYS A 15 13.624 3.898 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.955 1.548 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.201 1.418 0.031 1.00 0.00 H new ATOM 0 HG CYS A 15 14.671 0.062 -0.061 1.00 0.00 H new ATOM 241 N CYS A 16 11.631 3.674 -1.547 1.00 0.00 N ATOM 242 CA CYS A 16 11.484 4.054 -2.947 1.00 0.00 C ATOM 243 C CYS A 16 10.988 5.489 -3.082 1.00 0.00 C ATOM 244 O CYS A 16 11.120 6.106 -4.134 1.00 0.00 O ATOM 245 CB CYS A 16 10.512 3.115 -3.664 1.00 0.00 C ATOM 246 SG CYS A 16 11.009 1.375 -3.673 1.00 0.00 S ATOM 0 H CYS A 16 10.814 3.216 -1.144 1.00 0.00 H new ATOM 0 HA CYS A 16 12.469 3.977 -3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.533 3.197 -3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.397 3.451 -4.694 1.00 0.00 H new ATOM 0 HG CYS A 16 10.036 0.643 -3.217 1.00 0.00 H new ATOM 251 N SER A 17 10.416 5.995 -1.991 1.00 0.00 N ATOM 252 CA SER A 17 9.785 7.318 -1.933 1.00 0.00 C ATOM 253 C SER A 17 8.771 7.509 -3.060 1.00 0.00 C ATOM 254 O SER A 17 8.661 8.587 -3.644 1.00 0.00 O ATOM 255 CB SER A 17 10.825 8.447 -1.921 1.00 0.00 C ATOM 256 OG SER A 17 11.644 8.444 -3.082 1.00 0.00 O ATOM 0 H SER A 17 10.376 5.490 -1.105 1.00 0.00 H new ATOM 0 HA SER A 17 9.241 7.369 -0.990 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.314 9.407 -1.843 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.454 8.348 -1.036 1.00 0.00 H new ATOM 0 HG SER A 17 11.264 7.835 -3.749 1.00 0.00 H new ATOM 262 N VAL A 18 8.022 6.452 -3.346 1.00 0.00 N ATOM 263 CA VAL A 18 6.988 6.495 -4.367 1.00 0.00 C ATOM 264 C VAL A 18 5.716 5.860 -3.845 1.00 0.00 C ATOM 265 O VAL A 18 5.734 5.146 -2.835 1.00 0.00 O ATOM 266 CB VAL A 18 7.399 5.758 -5.661 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.664 6.348 -6.250 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.576 4.272 -5.408 1.00 0.00 C ATOM 0 H VAL A 18 8.114 5.549 -2.880 1.00 0.00 H new ATOM 0 HA VAL A 18 6.832 7.547 -4.605 1.00 0.00 H new ATOM 0 HB VAL A 18 6.594 5.890 -6.384 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.928 5.808 -7.160 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.499 7.399 -6.486 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.476 6.261 -5.528 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.865 3.777 -6.335 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.353 4.121 -4.658 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.638 3.850 -5.049 1.00 0.00 H new ATOM 278 N GLU A 19 4.626 6.114 -4.541 1.00 0.00 N ATOM 279 CA GLU A 19 3.347 5.535 -4.184 1.00 0.00 C ATOM 280 C GLU A 19 3.259 4.130 -4.771 1.00 0.00 C ATOM 281 O GLU A 19 3.492 3.933 -5.967 1.00 0.00 O ATOM 282 CB GLU A 19 2.201 6.408 -4.697 1.00 0.00 C ATOM 283 CG GLU A 19 0.881 6.148 -3.995 1.00 0.00 C ATOM 284 CD GLU A 19 -0.232 5.784 -4.954 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.898 6.707 -5.469 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.447 4.577 -5.202 1.00 0.00 O ATOM 0 H GLU A 19 4.601 6.720 -5.361 1.00 0.00 H new ATOM 0 HA GLU A 19 3.262 5.480 -3.099 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.470 7.457 -4.572 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.075 6.237 -5.766 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.011 5.341 -3.274 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.593 7.036 -3.432 1.00 0.00 H new ATOM 293 N ILE A 20 2.932 3.164 -3.932 1.00 0.00 N ATOM 294 CA ILE A 20 2.942 1.761 -4.324 1.00 0.00 C ATOM 295 C ILE A 20 1.658 1.057 -3.927 1.00 0.00 C ATOM 296 O ILE A 20 0.845 1.582 -3.164 1.00 0.00 O ATOM 297 CB ILE A 20 4.105 0.989 -3.661 1.00 0.00 C ATOM 298 CG1 ILE A 20 4.043 1.154 -2.144 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.449 1.452 -4.198 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.138 -0.150 -1.390 1.00 0.00 C ATOM 0 H ILE A 20 2.653 3.325 -2.964 1.00 0.00 H new ATOM 0 HA ILE A 20 3.056 1.762 -5.408 1.00 0.00 H new ATOM 0 HB ILE A 20 3.999 -0.068 -3.905 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.854 1.809 -1.825 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.109 1.650 -1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.248 0.891 -3.713 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.489 1.283 -5.274 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.576 2.515 -3.993 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.087 0.045 -0.319 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.312 -0.799 -1.680 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.084 -0.638 -1.626 1.00 0.00 H new ATOM 312 N VAL A 21 1.493 -0.131 -4.470 1.00 0.00 N ATOM 313 CA VAL A 21 0.482 -1.061 -4.018 1.00 0.00 C ATOM 314 C VAL A 21 1.189 -2.289 -3.438 1.00 0.00 C ATOM 315 O VAL A 21 1.815 -3.064 -4.164 1.00 0.00 O ATOM 316 CB VAL A 21 -0.479 -1.459 -5.162 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.295 -1.819 -6.420 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.387 -2.605 -4.735 1.00 0.00 C ATOM 0 H VAL A 21 2.061 -0.480 -5.242 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.132 -0.587 -3.252 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.108 -0.598 -5.389 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.403 -2.095 -7.210 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.886 -0.961 -6.742 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.958 -2.659 -6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.054 -2.867 -5.557 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.780 -3.471 -4.470 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.978 -2.299 -3.872 1.00 0.00 H new ATOM 328 N PRO A 22 1.135 -2.452 -2.111 1.00 0.00 N ATOM 329 CA PRO A 22 1.904 -3.478 -1.401 1.00 0.00 C ATOM 330 C PRO A 22 1.523 -4.888 -1.807 1.00 0.00 C ATOM 331 O PRO A 22 0.378 -5.151 -2.181 1.00 0.00 O ATOM 332 CB PRO A 22 1.543 -3.258 0.071 1.00 0.00 C ATOM 333 CG PRO A 22 0.966 -1.894 0.132 1.00 0.00 C ATOM 334 CD PRO A 22 0.306 -1.664 -1.193 1.00 0.00 C ATOM 0 HA PRO A 22 2.968 -3.387 -1.621 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.827 -4.004 0.416 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.423 -3.342 0.709 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.246 -1.811 0.946 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.741 -1.150 0.316 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.730 -2.002 -1.193 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.297 -0.608 -1.462 1.00 0.00 H new ATOM 342 N ARG A 23 2.488 -5.794 -1.745 1.00 0.00 N ATOM 343 CA ARG A 23 2.190 -7.201 -1.911 1.00 0.00 C ATOM 344 C ARG A 23 1.450 -7.654 -0.670 1.00 0.00 C ATOM 345 O ARG A 23 2.060 -7.927 0.357 1.00 0.00 O ATOM 346 CB ARG A 23 3.472 -8.017 -2.094 1.00 0.00 C ATOM 347 CG ARG A 23 4.237 -7.707 -3.372 1.00 0.00 C ATOM 348 CD ARG A 23 5.454 -8.606 -3.512 1.00 0.00 C ATOM 349 NE ARG A 23 6.263 -8.274 -4.683 1.00 0.00 N ATOM 350 CZ ARG A 23 7.548 -8.606 -4.813 1.00 0.00 C ATOM 351 NH1 ARG A 23 8.152 -9.310 -3.863 1.00 0.00 N ATOM 352 NH2 ARG A 23 8.218 -8.251 -5.898 1.00 0.00 N ATOM 0 H ARG A 23 3.472 -5.580 -1.583 1.00 0.00 H new ATOM 0 HA ARG A 23 1.583 -7.354 -2.803 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.127 -7.839 -1.241 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.218 -9.077 -2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.582 -7.840 -4.233 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.551 -6.663 -3.368 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.068 -8.523 -2.615 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.129 -9.644 -3.581 1.00 0.00 H new ATOM 0 HE ARG A 23 5.820 -7.759 -5.444 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.633 -9.597 -3.033 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.135 -9.564 -3.963 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.751 -7.723 -6.636 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.201 -8.505 -5.997 1.00 0.00 H new ATOM 366 N LEU A 24 0.132 -7.729 -0.784 1.00 0.00 N ATOM 367 CA LEU A 24 -0.750 -7.892 0.365 1.00 0.00 C ATOM 368 C LEU A 24 -0.420 -9.110 1.240 1.00 0.00 C ATOM 369 O LEU A 24 -0.458 -8.994 2.464 1.00 0.00 O ATOM 370 CB LEU A 24 -2.198 -7.929 -0.098 1.00 0.00 C ATOM 371 CG LEU A 24 -3.073 -6.813 0.475 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.277 -7.006 1.968 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.451 -5.451 0.195 1.00 0.00 C ATOM 0 H LEU A 24 -0.358 -7.679 -1.677 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.588 -7.026 1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.220 -7.869 -1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.630 -8.891 0.177 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.047 -6.856 -0.013 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.902 -6.202 2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.765 -7.964 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.311 -6.991 2.472 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.087 -4.669 0.610 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.465 -5.400 0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.356 -5.309 -0.881 1.00 0.00 H new ATOM 385 N PRO A 25 -0.101 -10.290 0.663 1.00 0.00 N ATOM 386 CA PRO A 25 0.282 -11.467 1.457 1.00 0.00 C ATOM 387 C PRO A 25 1.476 -11.212 2.387 1.00 0.00 C ATOM 388 O PRO A 25 1.662 -11.927 3.372 1.00 0.00 O ATOM 389 CB PRO A 25 0.652 -12.503 0.393 1.00 0.00 C ATOM 390 CG PRO A 25 -0.127 -12.103 -0.801 1.00 0.00 C ATOM 391 CD PRO A 25 -0.127 -10.606 -0.781 1.00 0.00 C ATOM 0 HA PRO A 25 -0.523 -11.774 2.124 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.723 -12.497 0.189 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.395 -13.512 0.715 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.328 -12.485 -1.715 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.142 -12.498 -0.760 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.740 -10.196 -1.299 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.012 -10.196 -1.267 1.00 0.00 H new ATOM 399 N ASP A 26 2.281 -10.197 2.080 1.00 0.00 N ATOM 400 CA ASP A 26 3.474 -9.902 2.877 1.00 0.00 C ATOM 401 C ASP A 26 3.435 -8.496 3.471 1.00 0.00 C ATOM 402 O ASP A 26 4.157 -8.192 4.419 1.00 0.00 O ATOM 403 CB ASP A 26 4.740 -10.048 2.028 1.00 0.00 C ATOM 404 CG ASP A 26 5.049 -11.482 1.662 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.585 -12.216 2.518 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.771 -11.880 0.514 1.00 0.00 O ATOM 0 H ASP A 26 2.132 -9.568 1.291 1.00 0.00 H new ATOM 0 HA ASP A 26 3.489 -10.622 3.695 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.627 -9.463 1.115 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.586 -9.628 2.573 1.00 0.00 H new ATOM 411 N TYR A 27 2.589 -7.648 2.891 1.00 0.00 N ATOM 412 CA TYR A 27 2.485 -6.236 3.264 1.00 0.00 C ATOM 413 C TYR A 27 3.800 -5.496 3.035 1.00 0.00 C ATOM 414 O TYR A 27 4.160 -4.595 3.795 1.00 0.00 O ATOM 415 CB TYR A 27 2.031 -6.066 4.718 1.00 0.00 C ATOM 416 CG TYR A 27 0.539 -5.864 4.873 1.00 0.00 C ATOM 417 CD1 TYR A 27 -0.143 -4.953 4.072 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.181 -6.561 5.833 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.499 -4.747 4.223 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.541 -6.363 5.987 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.194 -5.455 5.180 1.00 0.00 C ATOM 422 OH TYR A 27 -3.546 -5.251 5.335 1.00 0.00 O ATOM 0 H TYR A 27 1.951 -7.921 2.144 1.00 0.00 H new ATOM 0 HA TYR A 27 1.727 -5.797 2.616 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.330 -6.946 5.287 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.551 -5.213 5.154 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.398 -4.398 3.320 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.329 -7.269 6.470 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.013 -4.035 3.595 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.089 -6.916 6.735 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.884 -5.829 6.051 1.00 0.00 H new ATOM 432 N ILE A 28 4.509 -5.863 1.975 1.00 0.00 N ATOM 433 CA ILE A 28 5.767 -5.217 1.653 1.00 0.00 C ATOM 434 C ILE A 28 5.656 -4.393 0.381 1.00 0.00 C ATOM 435 O ILE A 28 4.578 -4.225 -0.182 1.00 0.00 O ATOM 436 CB ILE A 28 6.919 -6.227 1.477 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.527 -7.323 0.485 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.324 -6.823 2.815 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.633 -8.313 0.204 1.00 0.00 C ATOM 0 H ILE A 28 4.233 -6.602 1.328 1.00 0.00 H new ATOM 0 HA ILE A 28 5.992 -4.569 2.500 1.00 0.00 H new ATOM 0 HB ILE A 28 7.781 -5.696 1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.661 -7.860 0.874 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.220 -6.859 -0.452 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.138 -7.532 2.666 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.654 -6.027 3.483 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.471 -7.337 3.257 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.281 -9.060 -0.508 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.492 -7.789 -0.215 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.925 -8.805 1.132 1.00 0.00 H new ATOM 451 N CYS A 29 6.795 -3.909 -0.068 1.00 0.00 N ATOM 452 CA CYS A 29 6.883 -3.103 -1.268 1.00 0.00 C ATOM 453 C CYS A 29 7.060 -4.016 -2.469 1.00 0.00 C ATOM 454 O CYS A 29 7.787 -5.003 -2.389 1.00 0.00 O ATOM 455 CB CYS A 29 8.092 -2.183 -1.137 1.00 0.00 C ATOM 456 SG CYS A 29 8.305 -0.960 -2.446 1.00 0.00 S ATOM 0 H CYS A 29 7.692 -4.065 0.392 1.00 0.00 H new ATOM 0 HA CYS A 29 5.977 -2.511 -1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.021 -1.657 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.990 -2.800 -1.095 1.00 0.00 H new ATOM 0 HG CYS A 29 8.651 0.179 -1.924 1.00 0.00 H new ATOM 461 N PRO A 30 6.419 -3.701 -3.598 1.00 0.00 N ATOM 462 CA PRO A 30 6.547 -4.502 -4.806 1.00 0.00 C ATOM 463 C PRO A 30 7.825 -4.141 -5.544 1.00 0.00 C ATOM 464 O PRO A 30 8.231 -4.807 -6.494 1.00 0.00 O ATOM 465 CB PRO A 30 5.313 -4.098 -5.610 1.00 0.00 C ATOM 466 CG PRO A 30 5.075 -2.675 -5.234 1.00 0.00 C ATOM 467 CD PRO A 30 5.542 -2.527 -3.808 1.00 0.00 C ATOM 0 HA PRO A 30 6.603 -5.575 -4.621 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.485 -4.202 -6.681 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.455 -4.723 -5.362 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.623 -2.002 -5.894 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.019 -2.421 -5.325 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.083 -1.592 -3.660 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.704 -2.524 -3.111 1.00 0.00 H new ATOM 475 N ARG A 31 8.456 -3.068 -5.077 1.00 0.00 N ATOM 476 CA ARG A 31 9.630 -2.527 -5.719 1.00 0.00 C ATOM 477 C ARG A 31 10.907 -2.904 -4.971 1.00 0.00 C ATOM 478 O ARG A 31 11.906 -3.257 -5.593 1.00 0.00 O ATOM 479 CB ARG A 31 9.493 -1.011 -5.812 1.00 0.00 C ATOM 480 CG ARG A 31 8.077 -0.558 -6.116 1.00 0.00 C ATOM 481 CD ARG A 31 8.048 0.780 -6.819 1.00 0.00 C ATOM 482 NE ARG A 31 6.736 1.063 -7.401 1.00 0.00 N ATOM 483 CZ ARG A 31 6.535 1.905 -8.414 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.551 2.584 -8.933 1.00 0.00 N ATOM 485 NH2 ARG A 31 5.314 2.071 -8.905 1.00 0.00 N ATOM 0 H ARG A 31 8.162 -2.557 -4.245 1.00 0.00 H new ATOM 0 HA ARG A 31 9.707 -2.953 -6.719 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.817 -0.565 -4.872 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.162 -0.639 -6.588 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.583 -1.305 -6.738 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.510 -0.492 -5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.309 1.567 -6.112 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.804 0.794 -7.604 1.00 0.00 H new ATOM 0 HE ARG A 31 5.925 0.586 -7.007 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.491 2.462 -8.556 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.391 3.227 -9.708 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.530 1.554 -8.507 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.159 2.715 -9.680 1.00 0.00 H new ATOM 499 N CYS A 32 10.889 -2.841 -3.637 1.00 0.00 N ATOM 500 CA CYS A 32 12.108 -3.131 -2.879 1.00 0.00 C ATOM 501 C CYS A 32 11.895 -4.207 -1.810 1.00 0.00 C ATOM 502 O CYS A 32 12.850 -4.654 -1.177 1.00 0.00 O ATOM 503 CB CYS A 32 12.680 -1.855 -2.246 1.00 0.00 C ATOM 504 SG CYS A 32 11.659 -1.137 -0.940 1.00 0.00 S ATOM 0 H CYS A 32 10.073 -2.600 -3.075 1.00 0.00 H new ATOM 0 HA CYS A 32 12.830 -3.525 -3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.665 -2.079 -1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.822 -1.110 -3.029 1.00 0.00 H new ATOM 0 HG CYS A 32 10.449 -0.963 -1.382 1.00 0.00 H new ATOM 509 N GLU A 33 10.631 -4.617 -1.621 1.00 0.00 N ATOM 510 CA GLU A 33 10.279 -5.700 -0.687 1.00 0.00 C ATOM 511 C GLU A 33 10.719 -5.379 0.739 1.00 0.00 C ATOM 512 O GLU A 33 11.136 -6.258 1.488 1.00 0.00 O ATOM 513 CB GLU A 33 10.909 -7.017 -1.145 1.00 0.00 C ATOM 514 CG GLU A 33 10.625 -7.354 -2.598 1.00 0.00 C ATOM 515 CD GLU A 33 11.377 -8.579 -3.063 1.00 0.00 C ATOM 516 OE1 GLU A 33 12.612 -8.492 -3.228 1.00 0.00 O ATOM 517 OE2 GLU A 33 10.737 -9.629 -3.271 1.00 0.00 O ATOM 0 H GLU A 33 9.830 -4.212 -2.106 1.00 0.00 H new ATOM 0 HA GLU A 33 9.193 -5.798 -0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.988 -6.965 -0.997 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.539 -7.826 -0.514 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.555 -7.517 -2.728 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.897 -6.505 -3.225 1.00 0.00 H new ATOM 524 N SER A 34 10.600 -4.117 1.113 1.00 0.00 N ATOM 525 CA SER A 34 11.074 -3.662 2.410 1.00 0.00 C ATOM 526 C SER A 34 9.992 -3.776 3.480 1.00 0.00 C ATOM 527 O SER A 34 10.173 -4.451 4.493 1.00 0.00 O ATOM 528 CB SER A 34 11.562 -2.215 2.302 1.00 0.00 C ATOM 529 OG SER A 34 11.703 -1.617 3.576 1.00 0.00 O ATOM 0 H SER A 34 10.179 -3.388 0.537 1.00 0.00 H new ATOM 0 HA SER A 34 11.901 -4.305 2.712 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.519 -2.191 1.780 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.858 -1.637 1.704 1.00 0.00 H new ATOM 0 HG SER A 34 12.017 -0.695 3.471 1.00 0.00 H new ATOM 535 N GLY A 35 8.862 -3.127 3.245 1.00 0.00 N ATOM 536 CA GLY A 35 7.807 -3.107 4.228 1.00 0.00 C ATOM 537 C GLY A 35 7.585 -1.717 4.774 1.00 0.00 C ATOM 538 O GLY A 35 6.496 -1.396 5.242 1.00 0.00 O ATOM 0 H GLY A 35 8.659 -2.613 2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.884 -3.475 3.780 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.057 -3.784 5.045 1.00 0.00 H new ATOM 542 N PHE A 36 8.628 -0.893 4.701 1.00 0.00 N ATOM 543 CA PHE A 36 8.554 0.503 5.122 1.00 0.00 C ATOM 544 C PHE A 36 7.652 1.309 4.198 1.00 0.00 C ATOM 545 O PHE A 36 8.124 1.987 3.280 1.00 0.00 O ATOM 546 CB PHE A 36 9.950 1.120 5.149 1.00 0.00 C ATOM 547 CG PHE A 36 10.735 0.766 6.374 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.292 -0.491 6.526 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.912 1.701 7.374 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.016 -0.810 7.659 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.634 1.391 8.511 1.00 0.00 C ATOM 552 CZ PHE A 36 12.187 0.134 8.653 1.00 0.00 C ATOM 0 H PHE A 36 9.544 -1.173 4.350 1.00 0.00 H new ATOM 0 HA PHE A 36 8.128 0.529 6.125 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.501 0.793 4.267 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.861 2.204 5.085 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.160 -1.231 5.751 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.482 2.686 7.267 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.447 -1.794 7.767 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.765 2.131 9.287 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.752 -0.111 9.540 1.00 0.00 H new ATOM 562 N ILE A 37 6.355 1.227 4.439 1.00 0.00 N ATOM 563 CA ILE A 37 5.372 1.891 3.604 1.00 0.00 C ATOM 564 C ILE A 37 4.323 2.589 4.453 1.00 0.00 C ATOM 565 O ILE A 37 4.063 2.192 5.590 1.00 0.00 O ATOM 566 CB ILE A 37 4.691 0.892 2.646 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.032 -0.254 3.434 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.706 0.367 1.641 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.590 -1.428 2.581 1.00 0.00 C ATOM 0 H ILE A 37 5.956 0.700 5.216 1.00 0.00 H new ATOM 0 HA ILE A 37 5.898 2.639 3.010 1.00 0.00 H new ATOM 0 HB ILE A 37 3.901 1.405 2.097 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.734 -0.612 4.187 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.166 0.139 3.967 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.219 -0.338 0.967 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.111 1.199 1.065 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.515 -0.136 2.170 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.137 -2.189 3.216 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.861 -1.089 1.845 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.454 -1.851 2.068 1.00 0.00 H new ATOM 581 N GLU A 38 3.738 3.638 3.904 1.00 0.00 N ATOM 582 CA GLU A 38 2.726 4.404 4.604 1.00 0.00 C ATOM 583 C GLU A 38 1.383 4.273 3.913 1.00 0.00 C ATOM 584 O GLU A 38 1.275 4.474 2.706 1.00 0.00 O ATOM 585 CB GLU A 38 3.131 5.874 4.696 1.00 0.00 C ATOM 586 CG GLU A 38 4.275 6.116 5.658 1.00 0.00 C ATOM 587 CD GLU A 38 4.533 7.585 5.903 1.00 0.00 C ATOM 588 OE1 GLU A 38 3.910 8.155 6.820 1.00 0.00 O ATOM 589 OE2 GLU A 38 5.382 8.168 5.197 1.00 0.00 O ATOM 0 H GLU A 38 3.950 3.980 2.967 1.00 0.00 H new ATOM 0 HA GLU A 38 2.637 4.004 5.614 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.416 6.229 3.706 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.269 6.463 5.010 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.055 5.627 6.607 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.180 5.654 5.263 1.00 0.00 H new ATOM 596 N GLU A 39 0.374 3.913 4.684 1.00 0.00 N ATOM 597 CA GLU A 39 -0.974 3.761 4.170 1.00 0.00 C ATOM 598 C GLU A 39 -1.612 5.143 4.032 1.00 0.00 C ATOM 599 O GLU A 39 -1.927 5.801 5.026 1.00 0.00 O ATOM 600 CB GLU A 39 -1.764 2.836 5.106 1.00 0.00 C ATOM 601 CG GLU A 39 -3.096 2.349 4.557 1.00 0.00 C ATOM 602 CD GLU A 39 -4.218 3.341 4.761 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.609 3.570 5.924 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.720 3.893 3.763 1.00 0.00 O ATOM 0 H GLU A 39 0.465 3.718 5.681 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.971 3.301 3.182 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.147 1.969 5.341 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.945 3.362 6.043 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.990 2.143 3.492 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.359 1.407 5.039 1.00 0.00 H new ATOM 611 N LEU A 40 -1.771 5.581 2.791 1.00 0.00 N ATOM 612 CA LEU A 40 -2.181 6.950 2.498 1.00 0.00 C ATOM 613 C LEU A 40 -3.687 7.137 2.650 1.00 0.00 C ATOM 614 O LEU A 40 -4.436 6.740 1.735 1.00 0.00 O ATOM 615 CB LEU A 40 -1.746 7.332 1.086 1.00 0.00 C ATOM 616 CG LEU A 40 -0.240 7.257 0.820 1.00 0.00 C ATOM 617 CD1 LEU A 40 0.054 7.593 -0.628 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.518 8.191 1.752 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.115 7.705 3.677 1.00 0.00 O ATOM 0 H LEU A 40 -1.621 5.004 1.964 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.694 7.604 3.221 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.256 6.679 0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.084 8.348 0.882 1.00 0.00 H new ATOM 0 HG LEU A 40 0.096 6.238 1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.128 7.536 -0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.458 6.883 -1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.296 8.602 -0.846 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.586 8.122 1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.183 9.216 1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.329 7.905 2.787 1.00 0.00 H new