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 -147:sc= 1.29 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= -0.509 USER MOD Set 1.4: A 29 CYS SG : rot 138:sc= -0.0509 USER MOD Set 1.5: A 32 CYS SG : rot -54:sc= -1.16 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0707 K(o=-0.071,f=-6.6!) USER MOD Single : A 17 SER OG : rot 14:sc= 0.998 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0315 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.430 2.242 -1.810 1.00 0.00 N ATOM 138 CA ARG A 10 -2.450 3.306 -1.885 1.00 0.00 C ATOM 139 C ARG A 10 -1.496 3.272 -0.694 1.00 0.00 C ATOM 140 O ARG A 10 -1.904 3.436 0.460 1.00 0.00 O ATOM 141 CB ARG A 10 -3.157 4.655 -1.922 1.00 0.00 C ATOM 142 CG ARG A 10 -4.150 4.831 -0.792 1.00 0.00 C ATOM 143 CD ARG A 10 -4.531 6.279 -0.621 1.00 0.00 C ATOM 144 NE ARG A 10 -5.717 6.634 -1.390 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.735 7.331 -0.896 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.724 7.716 0.376 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.766 7.635 -1.669 1.00 0.00 N ATOM 0 HA ARG A 10 -1.869 3.161 -2.796 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.414 5.451 -1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.676 4.762 -2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.043 4.239 -0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.720 4.454 0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.711 6.483 0.435 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.698 6.910 -0.930 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.769 6.330 -2.362 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.933 7.477 0.974 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.506 8.251 0.754 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.779 7.334 -2.644 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.547 8.170 -1.290 1.00 0.00 H new ATOM 161 N TYR A 11 -0.233 3.035 -0.974 1.00 0.00 N ATOM 162 CA TYR A 11 0.806 3.144 0.031 1.00 0.00 C ATOM 163 C TYR A 11 1.944 3.988 -0.491 1.00 0.00 C ATOM 164 O TYR A 11 2.035 4.247 -1.685 1.00 0.00 O ATOM 165 CB TYR A 11 1.341 1.777 0.439 1.00 0.00 C ATOM 166 CG TYR A 11 0.556 1.121 1.548 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.734 0.653 1.346 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.121 0.960 2.802 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.435 0.045 2.365 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.432 0.353 3.826 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.847 -0.105 3.604 1.00 0.00 C ATOM 172 OH TYR A 11 -1.539 -0.713 4.625 1.00 0.00 O ATOM 0 H TYR A 11 0.103 2.763 -1.898 1.00 0.00 H new ATOM 0 HA TYR A 11 0.364 3.615 0.909 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.338 1.122 -0.432 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.379 1.883 0.755 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.196 0.767 0.376 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.124 1.319 2.980 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.440 -0.312 2.194 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.891 0.237 4.797 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.980 -0.738 5.429 1.00 0.00 H new ATOM 182 N PHE A 12 2.803 4.420 0.404 1.00 0.00 N ATOM 183 CA PHE A 12 3.962 5.191 0.023 1.00 0.00 C ATOM 184 C PHE A 12 5.207 4.606 0.672 1.00 0.00 C ATOM 185 O PHE A 12 5.358 4.638 1.890 1.00 0.00 O ATOM 186 CB PHE A 12 3.765 6.647 0.432 1.00 0.00 C ATOM 187 CG PHE A 12 4.654 7.596 -0.299 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.273 8.076 -1.536 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.862 8.000 0.239 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.083 8.951 -2.231 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.681 8.875 -0.450 1.00 0.00 C ATOM 192 CZ PHE A 12 6.288 9.353 -1.686 1.00 0.00 C ATOM 0 H PHE A 12 2.719 4.249 1.406 1.00 0.00 H new ATOM 0 HA PHE A 12 4.090 5.151 -1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.726 6.928 0.258 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.946 6.743 1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.332 7.764 -1.964 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.168 7.629 1.206 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.776 9.321 -3.198 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.624 9.184 -0.024 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.922 10.040 -2.226 1.00 0.00 H new ATOM 202 N CYS A 13 6.086 4.052 -0.145 1.00 0.00 N ATOM 203 CA CYS A 13 7.287 3.408 0.356 1.00 0.00 C ATOM 204 C CYS A 13 8.331 4.444 0.738 1.00 0.00 C ATOM 205 O CYS A 13 8.569 5.395 0.001 1.00 0.00 O ATOM 206 CB CYS A 13 7.853 2.446 -0.691 1.00 0.00 C ATOM 207 SG CYS A 13 9.482 1.780 -0.276 1.00 0.00 S ATOM 0 H CYS A 13 5.990 4.035 -1.160 1.00 0.00 H new ATOM 0 HA CYS A 13 7.024 2.839 1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.156 1.618 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.917 2.964 -1.648 1.00 0.00 H new ATOM 0 HG CYS A 13 10.164 1.591 -1.366 1.00 0.00 H new ATOM 212 N HIS A 14 8.956 4.244 1.888 1.00 0.00 N ATOM 213 CA HIS A 14 9.975 5.161 2.384 1.00 0.00 C ATOM 214 C HIS A 14 11.354 4.812 1.841 1.00 0.00 C ATOM 215 O HIS A 14 12.286 5.607 1.931 1.00 0.00 O ATOM 216 CB HIS A 14 9.986 5.163 3.912 1.00 0.00 C ATOM 217 CG HIS A 14 9.056 6.175 4.501 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.488 7.251 5.246 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.709 6.281 4.441 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.449 7.972 5.617 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.358 7.407 5.141 1.00 0.00 N ATOM 0 H HIS A 14 8.775 3.449 2.501 1.00 0.00 H new ATOM 0 HA HIS A 14 9.725 6.161 2.030 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.712 4.172 4.273 1.00 0.00 H new ATOM 0 HB3 HIS A 14 10.999 5.361 4.262 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.035 5.605 3.936 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.486 8.873 6.211 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.407 7.751 5.272 1.00 0.00 H new ATOM 230 N CYS A 15 11.476 3.623 1.276 1.00 0.00 N ATOM 231 CA CYS A 15 12.725 3.198 0.662 1.00 0.00 C ATOM 232 C CYS A 15 12.788 3.683 -0.781 1.00 0.00 C ATOM 233 O CYS A 15 13.840 4.080 -1.277 1.00 0.00 O ATOM 234 CB CYS A 15 12.837 1.677 0.702 1.00 0.00 C ATOM 235 SG CYS A 15 14.405 1.029 0.081 1.00 0.00 S ATOM 0 H CYS A 15 10.726 2.934 1.229 1.00 0.00 H new ATOM 0 HA CYS A 15 13.556 3.630 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.701 1.341 1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.023 1.249 0.116 1.00 0.00 H new ATOM 0 HG CYS A 15 14.400 -0.269 0.159 1.00 0.00 H new ATOM 241 N CYS A 16 11.642 3.649 -1.444 1.00 0.00 N ATOM 242 CA CYS A 16 11.555 4.067 -2.839 1.00 0.00 C ATOM 243 C CYS A 16 11.078 5.517 -2.958 1.00 0.00 C ATOM 244 O CYS A 16 11.244 6.156 -3.995 1.00 0.00 O ATOM 245 CB CYS A 16 10.595 3.159 -3.613 1.00 0.00 C ATOM 246 SG CYS A 16 11.065 1.409 -3.666 1.00 0.00 S ATOM 0 H CYS A 16 10.759 3.337 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 16 12.556 3.990 -3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.604 3.240 -3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.515 3.529 -4.635 1.00 0.00 H new ATOM 0 HG CYS A 16 10.043 0.675 -3.340 1.00 0.00 H new ATOM 251 N SER A 17 10.487 6.013 -1.869 1.00 0.00 N ATOM 252 CA SER A 17 9.835 7.329 -1.808 1.00 0.00 C ATOM 253 C SER A 17 8.846 7.520 -2.960 1.00 0.00 C ATOM 254 O SER A 17 8.773 8.589 -3.571 1.00 0.00 O ATOM 255 CB SER A 17 10.856 8.480 -1.742 1.00 0.00 C ATOM 256 OG SER A 17 11.755 8.475 -2.842 1.00 0.00 O ATOM 0 H SER A 17 10.446 5.504 -0.986 1.00 0.00 H new ATOM 0 HA SER A 17 9.266 7.358 -0.879 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.325 9.431 -1.716 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.423 8.406 -0.814 1.00 0.00 H new ATOM 0 HG SER A 17 11.414 7.878 -3.540 1.00 0.00 H new ATOM 262 N VAL A 18 8.071 6.475 -3.230 1.00 0.00 N ATOM 263 CA VAL A 18 7.071 6.499 -4.290 1.00 0.00 C ATOM 264 C VAL A 18 5.787 5.833 -3.821 1.00 0.00 C ATOM 265 O VAL A 18 5.776 5.108 -2.819 1.00 0.00 O ATOM 266 CB VAL A 18 7.553 5.781 -5.571 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.795 6.443 -6.140 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.813 4.313 -5.298 1.00 0.00 C ATOM 0 H VAL A 18 8.118 5.591 -2.722 1.00 0.00 H new ATOM 0 HA VAL A 18 6.896 7.549 -4.526 1.00 0.00 H new ATOM 0 HB VAL A 18 6.759 5.861 -6.314 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.109 5.915 -7.040 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.573 7.481 -6.387 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.596 6.409 -5.402 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.151 3.827 -6.213 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.581 4.216 -4.531 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.894 3.839 -4.954 1.00 0.00 H new ATOM 278 N GLU A 19 4.717 6.083 -4.554 1.00 0.00 N ATOM 279 CA GLU A 19 3.411 5.541 -4.226 1.00 0.00 C ATOM 280 C GLU A 19 3.275 4.135 -4.806 1.00 0.00 C ATOM 281 O GLU A 19 3.483 3.921 -6.002 1.00 0.00 O ATOM 282 CB GLU A 19 2.314 6.451 -4.776 1.00 0.00 C ATOM 283 CG GLU A 19 1.046 6.436 -3.953 1.00 0.00 C ATOM 284 CD GLU A 19 -0.148 6.965 -4.716 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.727 6.207 -5.522 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.513 8.143 -4.520 1.00 0.00 O ATOM 0 H GLU A 19 4.729 6.666 -5.391 1.00 0.00 H new ATOM 0 HA GLU A 19 3.307 5.487 -3.142 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.692 7.472 -4.827 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.079 6.147 -5.796 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.841 5.417 -3.626 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.193 7.035 -3.054 1.00 0.00 H new ATOM 293 N ILE A 20 2.929 3.185 -3.956 1.00 0.00 N ATOM 294 CA ILE A 20 2.915 1.776 -4.329 1.00 0.00 C ATOM 295 C ILE A 20 1.626 1.101 -3.900 1.00 0.00 C ATOM 296 O ILE A 20 0.823 1.666 -3.155 1.00 0.00 O ATOM 297 CB ILE A 20 4.077 1.002 -3.673 1.00 0.00 C ATOM 298 CG1 ILE A 20 4.002 1.144 -2.152 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.419 1.487 -4.197 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.122 -0.169 -1.412 1.00 0.00 C ATOM 0 H ILE A 20 2.650 3.364 -2.991 1.00 0.00 H new ATOM 0 HA ILE A 20 3.013 1.754 -5.414 1.00 0.00 H new ATOM 0 HB ILE A 20 3.984 -0.053 -3.932 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.796 1.812 -1.819 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.056 1.615 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.221 0.925 -3.718 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.464 1.337 -5.276 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.535 2.547 -3.973 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.060 0.011 -0.339 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.313 -0.833 -1.716 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.080 -0.633 -1.647 1.00 0.00 H new ATOM 312 N VAL A 21 1.437 -0.101 -4.405 1.00 0.00 N ATOM 313 CA VAL A 21 0.408 -0.997 -3.914 1.00 0.00 C ATOM 314 C VAL A 21 1.085 -2.254 -3.357 1.00 0.00 C ATOM 315 O VAL A 21 1.688 -3.031 -4.099 1.00 0.00 O ATOM 316 CB VAL A 21 -0.605 -1.352 -5.025 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.117 -1.750 -6.302 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.552 -2.453 -4.566 1.00 0.00 C ATOM 0 H VAL A 21 1.993 -0.485 -5.169 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.157 -0.504 -3.123 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.203 -0.465 -5.237 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.614 -1.996 -7.072 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.737 -0.921 -6.643 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.746 -2.619 -6.108 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.255 -2.685 -5.366 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.978 -3.346 -4.317 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.101 -2.117 -3.686 1.00 0.00 H new ATOM 328 N PRO A 22 1.031 -2.442 -2.030 1.00 0.00 N ATOM 329 CA PRO A 22 1.783 -3.496 -1.345 1.00 0.00 C ATOM 330 C PRO A 22 1.387 -4.894 -1.776 1.00 0.00 C ATOM 331 O PRO A 22 0.221 -5.157 -2.083 1.00 0.00 O ATOM 332 CB PRO A 22 1.432 -3.300 0.133 1.00 0.00 C ATOM 333 CG PRO A 22 0.898 -1.921 0.225 1.00 0.00 C ATOM 334 CD PRO A 22 0.229 -1.650 -1.088 1.00 0.00 C ATOM 0 HA PRO A 22 2.846 -3.417 -1.571 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.694 -4.031 0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.310 -3.425 0.766 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.191 -1.830 1.049 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.698 -1.204 0.411 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.815 -1.963 -1.082 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.242 -0.589 -1.338 1.00 0.00 H new ATOM 342 N ARG A 23 2.369 -5.786 -1.801 1.00 0.00 N ATOM 343 CA ARG A 23 2.100 -7.199 -1.982 1.00 0.00 C ATOM 344 C ARG A 23 1.399 -7.696 -0.733 1.00 0.00 C ATOM 345 O ARG A 23 2.039 -7.960 0.279 1.00 0.00 O ATOM 346 CB ARG A 23 3.400 -7.971 -2.216 1.00 0.00 C ATOM 347 CG ARG A 23 4.112 -7.602 -3.509 1.00 0.00 C ATOM 348 CD ARG A 23 5.398 -8.390 -3.681 1.00 0.00 C ATOM 349 NE ARG A 23 6.071 -8.079 -4.942 1.00 0.00 N ATOM 350 CZ ARG A 23 7.231 -8.619 -5.321 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.826 -9.532 -4.561 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.783 -8.259 -6.473 1.00 0.00 N ATOM 0 H ARG A 23 3.357 -5.552 -1.698 1.00 0.00 H new ATOM 0 HA ARG A 23 1.470 -7.355 -2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.073 -7.792 -1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.180 -9.039 -2.226 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.452 -7.791 -4.356 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.335 -6.535 -3.511 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.069 -8.173 -2.850 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.177 -9.457 -3.642 1.00 0.00 H new ATOM 0 HE ARG A 23 5.627 -7.409 -5.570 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.396 -9.823 -3.683 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.713 -9.942 -4.855 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.321 -7.571 -7.067 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.670 -8.671 -6.764 1.00 0.00 H new ATOM 366 N LEU A 24 0.085 -7.821 -0.825 1.00 0.00 N ATOM 367 CA LEU A 24 -0.776 -7.948 0.345 1.00 0.00 C ATOM 368 C LEU A 24 -0.399 -9.097 1.287 1.00 0.00 C ATOM 369 O LEU A 24 -0.343 -8.886 2.498 1.00 0.00 O ATOM 370 CB LEU A 24 -2.231 -8.052 -0.089 1.00 0.00 C ATOM 371 CG LEU A 24 -3.145 -6.989 0.514 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.314 -7.216 2.006 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.589 -5.595 0.250 1.00 0.00 C ATOM 0 H LEU A 24 -0.417 -7.838 -1.713 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.628 -7.041 0.932 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.279 -7.982 -1.176 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.610 -9.037 0.184 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.123 -7.068 0.039 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.969 -6.449 2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.754 -8.199 2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.341 -7.164 2.494 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.253 -4.850 0.687 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.600 -5.507 0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.516 -5.430 -0.825 1.00 0.00 H new ATOM 385 N PRO A 25 -0.134 -10.321 0.778 1.00 0.00 N ATOM 386 CA PRO A 25 0.248 -11.458 1.629 1.00 0.00 C ATOM 387 C PRO A 25 1.466 -11.169 2.513 1.00 0.00 C ATOM 388 O PRO A 25 1.619 -11.763 3.582 1.00 0.00 O ATOM 389 CB PRO A 25 0.577 -12.554 0.617 1.00 0.00 C ATOM 390 CG PRO A 25 -0.241 -12.217 -0.571 1.00 0.00 C ATOM 391 CD PRO A 25 -0.215 -10.722 -0.642 1.00 0.00 C ATOM 0 HA PRO A 25 -0.545 -11.716 2.331 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.640 -12.567 0.377 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.326 -13.541 1.005 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.173 -12.663 -1.475 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.260 -12.590 -0.469 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.640 -10.360 -1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.109 -10.326 -1.123 1.00 0.00 H new ATOM 399 N ASP A 26 2.323 -10.254 2.075 1.00 0.00 N ATOM 400 CA ASP A 26 3.544 -9.937 2.817 1.00 0.00 C ATOM 401 C ASP A 26 3.531 -8.508 3.355 1.00 0.00 C ATOM 402 O ASP A 26 4.333 -8.150 4.215 1.00 0.00 O ATOM 403 CB ASP A 26 4.778 -10.142 1.934 1.00 0.00 C ATOM 404 CG ASP A 26 5.069 -11.601 1.648 1.00 0.00 C ATOM 405 OD1 ASP A 26 4.526 -12.142 0.662 1.00 0.00 O ATOM 406 OD2 ASP A 26 5.856 -12.212 2.401 1.00 0.00 O ATOM 0 H ASP A 26 2.199 -9.720 1.215 1.00 0.00 H new ATOM 0 HA ASP A 26 3.587 -10.618 3.667 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.634 -9.615 0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.644 -9.694 2.421 1.00 0.00 H new ATOM 411 N TYR A 27 2.607 -7.702 2.830 1.00 0.00 N ATOM 412 CA TYR A 27 2.478 -6.285 3.187 1.00 0.00 C ATOM 413 C TYR A 27 3.774 -5.516 2.949 1.00 0.00 C ATOM 414 O TYR A 27 4.131 -4.625 3.721 1.00 0.00 O ATOM 415 CB TYR A 27 2.018 -6.113 4.637 1.00 0.00 C ATOM 416 CG TYR A 27 0.520 -5.987 4.785 1.00 0.00 C ATOM 417 CD1 TYR A 27 -0.197 -5.088 4.006 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.177 -6.759 5.706 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.564 -4.960 4.137 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.546 -6.637 5.845 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.236 -5.735 5.060 1.00 0.00 C ATOM 422 OH TYR A 27 -3.602 -5.611 5.198 1.00 0.00 O ATOM 0 H TYR A 27 1.922 -8.014 2.141 1.00 0.00 H new ATOM 0 HA TYR A 27 1.715 -5.866 2.531 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.362 -6.966 5.222 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.492 -5.226 5.057 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.326 -4.478 3.284 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.359 -7.465 6.323 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.105 -4.257 3.521 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.074 -7.245 6.565 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.918 -6.229 5.890 1.00 0.00 H new ATOM 432 N ILE A 28 4.464 -5.843 1.868 1.00 0.00 N ATOM 433 CA ILE A 28 5.725 -5.199 1.556 1.00 0.00 C ATOM 434 C ILE A 28 5.627 -4.372 0.285 1.00 0.00 C ATOM 435 O ILE A 28 4.550 -4.183 -0.274 1.00 0.00 O ATOM 436 CB ILE A 28 6.859 -6.225 1.383 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.434 -7.319 0.400 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.253 -6.820 2.726 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.501 -8.353 0.138 1.00 0.00 C ATOM 0 H ILE A 28 4.171 -6.550 1.194 1.00 0.00 H new ATOM 0 HA ILE A 28 5.952 -4.547 2.400 1.00 0.00 H new ATOM 0 HB ILE A 28 7.733 -5.717 0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.546 -7.818 0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.152 -6.855 -0.545 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.056 -7.543 2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.594 -6.026 3.390 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.391 -7.318 3.170 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.125 -9.094 -0.568 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.383 -7.868 -0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.768 -8.846 1.073 1.00 0.00 H new ATOM 451 N CYS A 29 6.774 -3.911 -0.172 1.00 0.00 N ATOM 452 CA CYS A 29 6.870 -3.094 -1.368 1.00 0.00 C ATOM 453 C CYS A 29 7.020 -3.992 -2.584 1.00 0.00 C ATOM 454 O CYS A 29 7.731 -4.992 -2.529 1.00 0.00 O ATOM 455 CB CYS A 29 8.095 -2.196 -1.234 1.00 0.00 C ATOM 456 SG CYS A 29 8.326 -0.956 -2.528 1.00 0.00 S ATOM 0 H CYS A 29 7.671 -4.093 0.277 1.00 0.00 H new ATOM 0 HA CYS A 29 5.972 -2.487 -1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.039 -1.682 -0.274 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.982 -2.829 -1.205 1.00 0.00 H new ATOM 0 HG CYS A 29 8.704 0.166 -1.991 1.00 0.00 H new ATOM 461 N PRO A 30 6.369 -3.644 -3.699 1.00 0.00 N ATOM 462 CA PRO A 30 6.471 -4.416 -4.931 1.00 0.00 C ATOM 463 C PRO A 30 7.772 -4.103 -5.652 1.00 0.00 C ATOM 464 O PRO A 30 8.176 -4.800 -6.580 1.00 0.00 O ATOM 465 CB PRO A 30 5.267 -3.940 -5.742 1.00 0.00 C ATOM 466 CG PRO A 30 5.032 -2.537 -5.290 1.00 0.00 C ATOM 467 CD PRO A 30 5.503 -2.459 -3.861 1.00 0.00 C ATOM 0 HA PRO A 30 6.473 -5.494 -4.766 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.470 -3.982 -6.812 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.394 -4.566 -5.558 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.578 -1.832 -5.917 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.976 -2.278 -5.364 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.052 -1.536 -3.672 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.665 -2.480 -3.164 1.00 0.00 H new ATOM 475 N ARG A 31 8.424 -3.039 -5.198 1.00 0.00 N ATOM 476 CA ARG A 31 9.658 -2.585 -5.797 1.00 0.00 C ATOM 477 C ARG A 31 10.874 -3.084 -5.022 1.00 0.00 C ATOM 478 O ARG A 31 11.804 -3.632 -5.610 1.00 0.00 O ATOM 479 CB ARG A 31 9.674 -1.060 -5.849 1.00 0.00 C ATOM 480 CG ARG A 31 8.302 -0.448 -6.036 1.00 0.00 C ATOM 481 CD ARG A 31 8.375 0.881 -6.757 1.00 0.00 C ATOM 482 NE ARG A 31 8.965 0.754 -8.089 1.00 0.00 N ATOM 483 CZ ARG A 31 8.893 1.692 -9.033 1.00 0.00 C ATOM 484 NH1 ARG A 31 8.195 2.805 -8.823 1.00 0.00 N ATOM 485 NH2 ARG A 31 9.502 1.504 -10.196 1.00 0.00 N ATOM 0 H ARG A 31 8.109 -2.475 -4.409 1.00 0.00 H new ATOM 0 HA ARG A 31 9.711 -2.992 -6.807 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.111 -0.677 -4.927 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.321 -0.739 -6.665 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.671 -1.134 -6.601 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.830 -0.309 -5.063 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.373 1.301 -6.844 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.964 1.582 -6.166 1.00 0.00 H new ATOM 0 HE ARG A 31 9.464 -0.108 -8.310 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.711 2.944 -7.936 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.144 3.519 -9.549 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.023 0.644 -10.366 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.449 2.220 -10.921 1.00 0.00 H new ATOM 499 N CYS A 32 10.873 -2.910 -3.699 1.00 0.00 N ATOM 500 CA CYS A 32 12.071 -3.215 -2.922 1.00 0.00 C ATOM 501 C CYS A 32 11.824 -4.275 -1.842 1.00 0.00 C ATOM 502 O CYS A 32 12.763 -4.728 -1.187 1.00 0.00 O ATOM 503 CB CYS A 32 12.657 -1.937 -2.298 1.00 0.00 C ATOM 504 SG CYS A 32 11.650 -1.188 -0.991 1.00 0.00 S ATOM 0 H CYS A 32 10.079 -2.569 -3.157 1.00 0.00 H new ATOM 0 HA CYS A 32 12.796 -3.635 -3.619 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.641 -2.169 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.805 -1.201 -3.088 1.00 0.00 H new ATOM 0 HG CYS A 32 10.444 -0.987 -1.433 1.00 0.00 H new ATOM 509 N GLU A 33 10.554 -4.671 -1.670 1.00 0.00 N ATOM 510 CA GLU A 33 10.174 -5.699 -0.690 1.00 0.00 C ATOM 511 C GLU A 33 10.638 -5.337 0.718 1.00 0.00 C ATOM 512 O GLU A 33 11.048 -6.201 1.487 1.00 0.00 O ATOM 513 CB GLU A 33 10.743 -7.064 -1.081 1.00 0.00 C ATOM 514 CG GLU A 33 10.153 -7.645 -2.354 1.00 0.00 C ATOM 515 CD GLU A 33 10.627 -9.061 -2.605 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.124 -9.989 -1.935 1.00 0.00 O ATOM 517 OE2 GLU A 33 11.502 -9.256 -3.473 1.00 0.00 O ATOM 0 H GLU A 33 9.769 -4.292 -2.200 1.00 0.00 H new ATOM 0 HA GLU A 33 9.085 -5.750 -0.691 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.822 -6.973 -1.203 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.572 -7.764 -0.263 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.065 -7.633 -2.287 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.427 -7.016 -3.201 1.00 0.00 H new ATOM 524 N SER A 34 10.541 -4.063 1.055 1.00 0.00 N ATOM 525 CA SER A 34 11.058 -3.572 2.323 1.00 0.00 C ATOM 526 C SER A 34 10.020 -3.679 3.433 1.00 0.00 C ATOM 527 O SER A 34 10.244 -4.342 4.441 1.00 0.00 O ATOM 528 CB SER A 34 11.523 -2.122 2.165 1.00 0.00 C ATOM 529 OG SER A 34 11.654 -1.475 3.417 1.00 0.00 O ATOM 0 H SER A 34 10.109 -3.348 0.469 1.00 0.00 H new ATOM 0 HA SER A 34 11.905 -4.196 2.608 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.480 -2.101 1.643 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.810 -1.577 1.546 1.00 0.00 H new ATOM 0 HG SER A 34 11.954 -0.552 3.279 1.00 0.00 H new ATOM 535 N GLY A 35 8.874 -3.044 3.234 1.00 0.00 N ATOM 536 CA GLY A 35 7.856 -3.034 4.255 1.00 0.00 C ATOM 537 C GLY A 35 7.634 -1.643 4.806 1.00 0.00 C ATOM 538 O GLY A 35 6.557 -1.338 5.319 1.00 0.00 O ATOM 0 H GLY A 35 8.634 -2.536 2.382 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.922 -3.416 3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.145 -3.705 5.064 1.00 0.00 H new ATOM 542 N PHE A 36 8.663 -0.801 4.697 1.00 0.00 N ATOM 543 CA PHE A 36 8.568 0.601 5.098 1.00 0.00 C ATOM 544 C PHE A 36 7.651 1.368 4.158 1.00 0.00 C ATOM 545 O PHE A 36 8.109 2.016 3.214 1.00 0.00 O ATOM 546 CB PHE A 36 9.949 1.254 5.112 1.00 0.00 C ATOM 547 CG PHE A 36 10.723 0.982 6.363 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.368 -0.228 6.554 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.799 1.943 7.351 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.081 -0.471 7.711 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.509 1.709 8.512 1.00 0.00 C ATOM 552 CZ PHE A 36 12.151 0.499 8.693 1.00 0.00 C ATOM 0 H PHE A 36 9.577 -1.069 4.332 1.00 0.00 H new ATOM 0 HA PHE A 36 8.151 0.632 6.105 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.520 0.896 4.255 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.834 2.331 4.992 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.313 -0.990 5.790 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.297 2.889 7.214 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.583 -1.417 7.848 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.562 2.470 9.277 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.706 0.312 9.600 1.00 0.00 H new ATOM 562 N ILE A 37 6.357 1.280 4.410 1.00 0.00 N ATOM 563 CA ILE A 37 5.367 1.916 3.566 1.00 0.00 C ATOM 564 C ILE A 37 4.309 2.610 4.409 1.00 0.00 C ATOM 565 O ILE A 37 4.036 2.205 5.539 1.00 0.00 O ATOM 566 CB ILE A 37 4.703 0.892 2.619 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.079 -0.268 3.418 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.723 0.384 1.611 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.600 -1.428 2.562 1.00 0.00 C ATOM 0 H ILE A 37 5.967 0.768 5.201 1.00 0.00 H new ATOM 0 HA ILE A 37 5.879 2.663 2.959 1.00 0.00 H new ATOM 0 HB ILE A 37 3.897 1.384 2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.814 -0.638 4.133 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.237 0.115 3.995 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.249 -0.338 0.946 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.104 1.221 1.026 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.548 -0.096 2.138 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.175 -2.201 3.202 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.840 -1.076 1.864 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.441 -1.840 2.005 1.00 0.00 H new ATOM 581 N GLU A 38 3.725 3.657 3.858 1.00 0.00 N ATOM 582 CA GLU A 38 2.708 4.419 4.559 1.00 0.00 C ATOM 583 C GLU A 38 1.358 4.262 3.892 1.00 0.00 C ATOM 584 O GLU A 38 1.227 4.449 2.684 1.00 0.00 O ATOM 585 CB GLU A 38 3.073 5.900 4.609 1.00 0.00 C ATOM 586 CG GLU A 38 4.161 6.232 5.609 1.00 0.00 C ATOM 587 CD GLU A 38 4.240 7.716 5.890 1.00 0.00 C ATOM 588 OE1 GLU A 38 4.958 8.428 5.159 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.588 8.176 6.847 1.00 0.00 O ATOM 0 H GLU A 38 3.939 4.001 2.922 1.00 0.00 H new ATOM 0 HA GLU A 38 2.653 4.029 5.575 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.395 6.218 3.618 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.180 6.476 4.854 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.973 5.696 6.540 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.121 5.884 5.229 1.00 0.00 H new ATOM 596 N GLU A 39 0.365 3.900 4.682 1.00 0.00 N ATOM 597 CA GLU A 39 -0.997 3.783 4.199 1.00 0.00 C ATOM 598 C GLU A 39 -1.607 5.178 4.138 1.00 0.00 C ATOM 599 O GLU A 39 -1.895 5.785 5.167 1.00 0.00 O ATOM 600 CB GLU A 39 -1.786 2.848 5.121 1.00 0.00 C ATOM 601 CG GLU A 39 -3.129 2.404 4.565 1.00 0.00 C ATOM 602 CD GLU A 39 -4.281 3.267 5.033 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.787 3.035 6.152 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.699 4.171 4.289 1.00 0.00 O ATOM 0 H GLU A 39 0.479 3.680 5.671 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.024 3.352 3.198 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.181 1.965 5.326 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.949 3.351 6.074 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.088 2.422 3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.314 1.371 4.860 1.00 0.00 H new ATOM 611 N LEU A 40 -1.769 5.679 2.922 1.00 0.00 N ATOM 612 CA LEU A 40 -2.089 7.088 2.695 1.00 0.00 C ATOM 613 C LEU A 40 -3.533 7.427 3.055 1.00 0.00 C ATOM 614 O LEU A 40 -3.759 7.941 4.170 1.00 0.00 O ATOM 615 CB LEU A 40 -1.809 7.459 1.243 1.00 0.00 C ATOM 616 CG LEU A 40 -0.350 7.322 0.804 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.207 7.656 -0.666 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.548 8.211 1.652 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.433 7.211 2.215 1.00 0.00 O ATOM 0 H LEU A 40 -1.684 5.128 2.068 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.449 7.674 3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.426 6.832 0.599 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.125 8.490 1.081 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.039 6.288 0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.837 7.554 -0.962 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.820 6.974 -1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.535 8.681 -0.840 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.582 8.101 1.326 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.241 9.251 1.540 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.465 7.919 2.699 1.00 0.00 H new