USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 18 CYS SG : rot 137:sc= 1.22 USER MOD Set 1.2: A 23 CYS SG : rot 138:sc= 0.668 USER MOD Set 1.3: A 35 CYS SG : rot -133:sc= 1.23 USER MOD Set 1.4: A 38 CYS SG : rot 144:sc= 0.747 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -129:sc= -1.64! (180deg=-4.47!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0139 K(o=-0.014,f=-1.2) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N LYS A 17 -3.625 -8.100 0.238 1.00 0.00 N ATOM 184 CA LYS A 17 -2.363 -7.798 0.904 1.00 0.00 C ATOM 185 C LYS A 17 -1.699 -6.574 0.281 1.00 0.00 C ATOM 186 O LYS A 17 -2.143 -6.072 -0.752 1.00 0.00 O ATOM 187 CB LYS A 17 -1.419 -9.000 0.822 1.00 0.00 C ATOM 188 CG LYS A 17 -0.386 -9.039 1.935 1.00 0.00 C ATOM 189 CD LYS A 17 0.207 -10.429 2.097 1.00 0.00 C ATOM 190 CE LYS A 17 -0.652 -11.298 3.003 1.00 0.00 C ATOM 191 NZ LYS A 17 0.144 -12.377 3.652 1.00 0.00 N ATOM 0 HA LYS A 17 -2.576 -7.581 1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.008 -9.917 0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.905 -8.983 -0.139 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.410 -8.326 1.719 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.848 -8.728 2.872 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.301 -10.902 1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.212 -10.351 2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.115 -10.677 3.770 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.460 -11.742 2.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.476 -12.948 4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.566 -12.985 2.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.899 -11.953 4.227 1.00 0.00 H new ATOM 205 N CYS A 18 -0.633 -6.098 0.915 1.00 0.00 N ATOM 206 CA CYS A 18 0.093 -4.933 0.424 1.00 0.00 C ATOM 207 C CYS A 18 0.796 -5.246 -0.893 1.00 0.00 C ATOM 208 O CYS A 18 1.461 -6.274 -1.025 1.00 0.00 O ATOM 209 CB CYS A 18 1.115 -4.467 1.463 1.00 0.00 C ATOM 210 SG CYS A 18 1.935 -2.894 1.046 1.00 0.00 S ATOM 0 H CYS A 18 -0.252 -6.502 1.771 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.627 -4.134 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.615 -4.360 2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.874 -5.240 1.582 1.00 0.00 H new ATOM 0 HG CYS A 18 2.007 -2.147 2.108 1.00 0.00 H new ATOM 215 N ARG A 19 0.646 -4.353 -1.866 1.00 0.00 N ATOM 216 CA ARG A 19 1.265 -4.534 -3.173 1.00 0.00 C ATOM 217 C ARG A 19 2.704 -5.021 -3.029 1.00 0.00 C ATOM 218 O ARG A 19 3.090 -6.034 -3.613 1.00 0.00 O ATOM 219 CB ARG A 19 1.235 -3.223 -3.961 1.00 0.00 C ATOM 220 CG ARG A 19 -0.163 -2.662 -4.157 1.00 0.00 C ATOM 221 CD ARG A 19 -0.799 -3.185 -5.435 1.00 0.00 C ATOM 222 NE ARG A 19 -1.220 -4.578 -5.307 1.00 0.00 N ATOM 223 CZ ARG A 19 -1.810 -5.260 -6.282 1.00 0.00 C ATOM 224 NH1 ARG A 19 -2.049 -4.681 -7.451 1.00 0.00 N ATOM 225 NH2 ARG A 19 -2.163 -6.525 -6.089 1.00 0.00 N ATOM 0 H ARG A 19 0.100 -3.496 -1.773 1.00 0.00 H new ATOM 0 HA ARG A 19 0.696 -5.289 -3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.845 -2.483 -3.442 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.692 -3.385 -4.937 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.786 -2.929 -3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.118 -1.573 -4.191 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.661 -2.568 -5.690 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.088 -3.095 -6.257 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.052 -5.053 -4.420 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.779 -3.709 -7.603 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.502 -5.208 -8.198 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.981 -6.974 -5.191 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.616 -7.048 -6.838 1.00 0.00 H new ATOM 239 N LYS A 20 3.495 -4.292 -2.249 1.00 0.00 N ATOM 240 CA LYS A 20 4.891 -4.649 -2.027 1.00 0.00 C ATOM 241 C LYS A 20 5.012 -6.077 -1.507 1.00 0.00 C ATOM 242 O LYS A 20 4.225 -6.510 -0.666 1.00 0.00 O ATOM 243 CB LYS A 20 5.536 -3.677 -1.036 1.00 0.00 C ATOM 244 CG LYS A 20 7.054 -3.721 -1.041 1.00 0.00 C ATOM 245 CD LYS A 20 7.638 -2.714 -2.018 1.00 0.00 C ATOM 246 CE LYS A 20 7.825 -3.321 -3.400 1.00 0.00 C ATOM 247 NZ LYS A 20 6.626 -3.122 -4.260 1.00 0.00 N ATOM 0 H LYS A 20 3.193 -3.450 -1.760 1.00 0.00 H new ATOM 0 HA LYS A 20 5.413 -4.584 -2.982 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.210 -2.664 -1.269 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.178 -3.904 -0.032 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.428 -3.515 -0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.389 -4.724 -1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.980 -1.848 -2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.597 -2.357 -1.644 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.694 -2.871 -3.879 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.030 -4.387 -3.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.339 -4.033 -4.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.847 -2.740 -3.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.854 -2.454 -5.024 1.00 0.00 H new ATOM 261 N ALA A 21 6.003 -6.805 -2.012 1.00 0.00 N ATOM 262 CA ALA A 21 6.228 -8.183 -1.595 1.00 0.00 C ATOM 263 C ALA A 21 6.776 -8.244 -0.173 1.00 0.00 C ATOM 264 O ALA A 21 6.158 -8.830 0.715 1.00 0.00 O ATOM 265 CB ALA A 21 7.179 -8.877 -2.559 1.00 0.00 C ATOM 0 H ALA A 21 6.663 -6.463 -2.711 1.00 0.00 H new ATOM 0 HA ALA A 21 5.270 -8.702 -1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.338 -9.906 -2.236 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.748 -8.874 -3.560 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.133 -8.349 -2.573 1.00 0.00 H new ATOM 271 N GLY A 22 7.939 -7.636 0.035 1.00 0.00 N ATOM 272 CA GLY A 22 8.550 -7.634 1.351 1.00 0.00 C ATOM 273 C GLY A 22 7.559 -7.306 2.450 1.00 0.00 C ATOM 274 O GLY A 22 7.608 -7.887 3.535 1.00 0.00 O ATOM 0 H GLY A 22 8.469 -7.145 -0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.992 -8.611 1.544 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.362 -6.907 1.370 1.00 0.00 H new ATOM 278 N CYS A 23 6.657 -6.371 2.171 1.00 0.00 N ATOM 279 CA CYS A 23 5.650 -5.965 3.145 1.00 0.00 C ATOM 280 C CYS A 23 4.725 -7.129 3.489 1.00 0.00 C ATOM 281 O CYS A 23 4.101 -7.721 2.609 1.00 0.00 O ATOM 282 CB CYS A 23 4.832 -4.791 2.603 1.00 0.00 C ATOM 283 SG CYS A 23 4.183 -3.679 3.893 1.00 0.00 S ATOM 0 H CYS A 23 6.603 -5.880 1.279 1.00 0.00 H new ATOM 0 HA CYS A 23 6.164 -5.653 4.054 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.454 -4.213 1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.997 -5.182 2.021 1.00 0.00 H new ATOM 0 HG CYS A 23 4.321 -2.444 3.511 1.00 0.00 H new ATOM 288 N VAL A 24 4.642 -7.450 4.776 1.00 0.00 N ATOM 289 CA VAL A 24 3.792 -8.542 5.238 1.00 0.00 C ATOM 290 C VAL A 24 2.358 -8.070 5.450 1.00 0.00 C ATOM 291 O VAL A 24 1.406 -8.757 5.080 1.00 0.00 O ATOM 292 CB VAL A 24 4.321 -9.148 6.551 1.00 0.00 C ATOM 293 CG1 VAL A 24 5.708 -9.737 6.347 1.00 0.00 C ATOM 294 CG2 VAL A 24 4.335 -8.100 7.653 1.00 0.00 C ATOM 0 H VAL A 24 5.152 -6.970 5.517 1.00 0.00 H new ATOM 0 HA VAL A 24 3.809 -9.307 4.461 1.00 0.00 H new ATOM 0 HB VAL A 24 3.652 -9.953 6.855 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.065 -10.160 7.286 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.663 -10.520 5.590 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.391 -8.954 6.019 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.712 -8.545 8.574 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.981 -7.272 7.360 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.323 -7.730 7.816 1.00 0.00 H new ATOM 304 N TYR A 25 2.211 -6.893 6.047 1.00 0.00 N ATOM 305 CA TYR A 25 0.892 -6.329 6.311 1.00 0.00 C ATOM 306 C TYR A 25 0.059 -6.271 5.034 1.00 0.00 C ATOM 307 O TYR A 25 0.529 -6.634 3.955 1.00 0.00 O ATOM 308 CB TYR A 25 1.024 -4.928 6.911 1.00 0.00 C ATOM 309 CG TYR A 25 2.037 -4.842 8.030 1.00 0.00 C ATOM 310 CD1 TYR A 25 1.980 -5.709 9.114 1.00 0.00 C ATOM 311 CD2 TYR A 25 3.053 -3.894 8.003 1.00 0.00 C ATOM 312 CE1 TYR A 25 2.903 -5.633 10.139 1.00 0.00 C ATOM 313 CE2 TYR A 25 3.981 -3.812 9.022 1.00 0.00 C ATOM 314 CZ TYR A 25 3.901 -4.683 10.089 1.00 0.00 C ATOM 315 OH TYR A 25 4.824 -4.605 11.107 1.00 0.00 O ATOM 0 H TYR A 25 2.989 -6.310 6.357 1.00 0.00 H new ATOM 0 HA TYR A 25 0.384 -6.977 7.026 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.305 -4.229 6.123 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.052 -4.610 7.287 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.201 -6.455 9.156 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.118 -3.209 7.170 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.843 -6.314 10.975 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.765 -3.070 8.984 1.00 0.00 H new ATOM 0 HH TYR A 25 5.460 -3.883 10.918 1.00 0.00 H new ATOM 325 N PHE A 26 -1.180 -5.811 5.164 1.00 0.00 N ATOM 326 CA PHE A 26 -2.080 -5.704 4.022 1.00 0.00 C ATOM 327 C PHE A 26 -2.213 -4.254 3.567 1.00 0.00 C ATOM 328 O PHE A 26 -1.780 -3.333 4.258 1.00 0.00 O ATOM 329 CB PHE A 26 -3.458 -6.267 4.377 1.00 0.00 C ATOM 330 CG PHE A 26 -4.317 -5.307 5.150 1.00 0.00 C ATOM 331 CD1 PHE A 26 -4.037 -5.020 6.476 1.00 0.00 C ATOM 332 CD2 PHE A 26 -5.404 -4.692 4.550 1.00 0.00 C ATOM 333 CE1 PHE A 26 -4.824 -4.136 7.190 1.00 0.00 C ATOM 334 CE2 PHE A 26 -6.195 -3.808 5.259 1.00 0.00 C ATOM 335 CZ PHE A 26 -5.906 -3.530 6.581 1.00 0.00 C ATOM 0 H PHE A 26 -1.584 -5.506 6.049 1.00 0.00 H new ATOM 0 HA PHE A 26 -1.657 -6.286 3.203 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.975 -6.546 3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.330 -7.179 4.961 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.194 -5.493 6.958 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.636 -4.906 3.517 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.593 -3.919 8.223 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -7.039 -3.335 4.780 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.524 -2.841 7.137 1.00 0.00 H new ATOM 345 N GLY A 27 -2.815 -4.059 2.397 1.00 0.00 N ATOM 346 CA GLY A 27 -2.993 -2.720 1.869 1.00 0.00 C ATOM 347 C GLY A 27 -4.451 -2.377 1.637 1.00 0.00 C ATOM 348 O GLY A 27 -5.345 -3.046 2.158 1.00 0.00 O ATOM 0 H GLY A 27 -3.182 -4.805 1.806 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.559 -1.999 2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.447 -2.628 0.930 1.00 0.00 H new ATOM 352 N THR A 28 -4.695 -1.330 0.854 1.00 0.00 N ATOM 353 CA THR A 28 -6.055 -0.898 0.558 1.00 0.00 C ATOM 354 C THR A 28 -6.161 -0.355 -0.863 1.00 0.00 C ATOM 355 O THR A 28 -5.186 0.117 -1.447 1.00 0.00 O ATOM 356 CB THR A 28 -6.529 0.184 1.546 1.00 0.00 C ATOM 357 OG1 THR A 28 -5.525 1.197 1.682 1.00 0.00 O ATOM 358 CG2 THR A 28 -6.831 -0.422 2.908 1.00 0.00 C ATOM 0 H THR A 28 -3.968 -0.766 0.414 1.00 0.00 H new ATOM 0 HA THR A 28 -6.695 -1.775 0.658 1.00 0.00 H new ATOM 0 HB THR A 28 -7.443 0.629 1.152 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.835 1.882 2.311 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.164 0.361 3.589 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.615 -1.172 2.807 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.930 -0.890 3.306 1.00 0.00 H new ATOM 366 N PRO A 29 -7.374 -0.420 -1.432 1.00 0.00 N ATOM 367 CA PRO A 29 -7.636 0.063 -2.791 1.00 0.00 C ATOM 368 C PRO A 29 -7.563 1.583 -2.891 1.00 0.00 C ATOM 369 O PRO A 29 -7.405 2.135 -3.980 1.00 0.00 O ATOM 370 CB PRO A 29 -9.061 -0.423 -3.071 1.00 0.00 C ATOM 371 CG PRO A 29 -9.687 -0.556 -1.726 1.00 0.00 C ATOM 372 CD PRO A 29 -8.582 -0.969 -0.794 1.00 0.00 C ATOM 0 HA PRO A 29 -6.897 -0.304 -3.503 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -9.606 0.287 -3.693 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -9.057 -1.375 -3.602 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.134 0.386 -1.409 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -10.485 -1.299 -1.739 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.728 -0.563 0.207 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.526 -2.053 -0.693 1.00 0.00 H new ATOM 380 N GLU A 30 -7.678 2.253 -1.749 1.00 0.00 N ATOM 381 CA GLU A 30 -7.625 3.709 -1.709 1.00 0.00 C ATOM 382 C GLU A 30 -6.181 4.202 -1.740 1.00 0.00 C ATOM 383 O GLU A 30 -5.880 5.237 -2.333 1.00 0.00 O ATOM 384 CB GLU A 30 -8.328 4.234 -0.456 1.00 0.00 C ATOM 385 CG GLU A 30 -8.261 5.745 -0.307 1.00 0.00 C ATOM 386 CD GLU A 30 -9.256 6.276 0.706 1.00 0.00 C ATOM 387 OE1 GLU A 30 -10.445 6.418 0.350 1.00 0.00 O ATOM 388 OE2 GLU A 30 -8.847 6.550 1.853 1.00 0.00 O ATOM 0 H GLU A 30 -7.808 1.810 -0.839 1.00 0.00 H new ATOM 0 HA GLU A 30 -8.140 4.089 -2.591 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -9.373 3.926 -0.480 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.880 3.771 0.423 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.254 6.032 -0.006 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.450 6.210 -1.274 1.00 0.00 H new ATOM 395 N ASN A 31 -5.292 3.452 -1.096 1.00 0.00 N ATOM 396 CA ASN A 31 -3.880 3.813 -1.048 1.00 0.00 C ATOM 397 C ASN A 31 -3.139 3.273 -2.267 1.00 0.00 C ATOM 398 O ASN A 31 -1.912 3.175 -2.269 1.00 0.00 O ATOM 399 CB ASN A 31 -3.238 3.274 0.233 1.00 0.00 C ATOM 400 CG ASN A 31 -3.838 3.888 1.483 1.00 0.00 C ATOM 401 OD1 ASN A 31 -4.678 4.785 1.406 1.00 0.00 O ATOM 402 ND2 ASN A 31 -3.409 3.405 2.643 1.00 0.00 N ATOM 0 H ASN A 31 -5.525 2.591 -0.601 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.808 4.901 -1.053 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.359 2.191 0.269 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.167 3.474 0.211 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -3.777 3.778 3.518 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.711 2.661 2.659 1.00 0.00 H new ATOM 409 N LYS A 32 -3.893 2.925 -3.304 1.00 0.00 N ATOM 410 CA LYS A 32 -3.310 2.397 -4.532 1.00 0.00 C ATOM 411 C LYS A 32 -2.665 1.036 -4.287 1.00 0.00 C ATOM 412 O LYS A 32 -1.619 0.723 -4.853 1.00 0.00 O ATOM 413 CB LYS A 32 -2.270 3.373 -5.088 1.00 0.00 C ATOM 414 CG LYS A 32 -2.801 4.783 -5.279 1.00 0.00 C ATOM 415 CD LYS A 32 -3.421 4.964 -6.654 1.00 0.00 C ATOM 416 CE LYS A 32 -2.358 5.057 -7.737 1.00 0.00 C ATOM 417 NZ LYS A 32 -1.812 6.438 -7.861 1.00 0.00 N ATOM 0 H LYS A 32 -4.910 2.999 -3.319 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.111 2.274 -5.261 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.415 3.404 -4.412 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.907 2.998 -6.045 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.545 5.000 -4.512 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.990 5.499 -5.148 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.087 4.128 -6.867 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.031 5.867 -6.663 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.547 4.365 -7.510 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.784 4.748 -8.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.090 6.460 -8.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.581 7.095 -8.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.383 6.724 -6.958 1.00 0.00 H new ATOM 431 N GLY A 33 -3.298 0.231 -3.439 1.00 0.00 N ATOM 432 CA GLY A 33 -2.771 -1.087 -3.135 1.00 0.00 C ATOM 433 C GLY A 33 -1.823 -1.074 -1.953 1.00 0.00 C ATOM 434 O GLY A 33 -1.898 -1.937 -1.078 1.00 0.00 O ATOM 0 H GLY A 33 -4.165 0.468 -2.957 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.598 -1.766 -2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.251 -1.477 -4.010 1.00 0.00 H new ATOM 438 N PHE A 34 -0.926 -0.094 -1.927 1.00 0.00 N ATOM 439 CA PHE A 34 0.044 0.026 -0.844 1.00 0.00 C ATOM 440 C PHE A 34 -0.659 0.186 0.501 1.00 0.00 C ATOM 441 O PHE A 34 -1.796 0.656 0.568 1.00 0.00 O ATOM 442 CB PHE A 34 0.972 1.216 -1.092 1.00 0.00 C ATOM 443 CG PHE A 34 1.866 1.041 -2.287 1.00 0.00 C ATOM 444 CD1 PHE A 34 3.041 0.312 -2.188 1.00 0.00 C ATOM 445 CD2 PHE A 34 1.532 1.605 -3.507 1.00 0.00 C ATOM 446 CE1 PHE A 34 3.865 0.149 -3.286 1.00 0.00 C ATOM 447 CE2 PHE A 34 2.352 1.444 -4.608 1.00 0.00 C ATOM 448 CZ PHE A 34 3.521 0.716 -4.497 1.00 0.00 C ATOM 0 H PHE A 34 -0.850 0.628 -2.643 1.00 0.00 H new ATOM 0 HA PHE A 34 0.637 -0.889 -0.818 1.00 0.00 H new ATOM 0 HB2 PHE A 34 0.370 2.114 -1.228 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.588 1.376 -0.207 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.316 -0.133 -1.243 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.621 2.177 -3.599 1.00 0.00 H new ATOM 0 HE1 PHE A 34 4.778 -0.422 -3.197 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.079 1.887 -5.554 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.164 0.591 -5.355 1.00 0.00 H new ATOM 458 N CYS A 35 0.025 -0.207 1.570 1.00 0.00 N ATOM 459 CA CYS A 35 -0.533 -0.109 2.913 1.00 0.00 C ATOM 460 C CYS A 35 -0.301 1.281 3.498 1.00 0.00 C ATOM 461 O CYS A 35 0.336 2.132 2.875 1.00 0.00 O ATOM 462 CB CYS A 35 0.090 -1.168 3.825 1.00 0.00 C ATOM 463 SG CYS A 35 1.847 -0.880 4.208 1.00 0.00 S ATOM 0 H CYS A 35 0.967 -0.596 1.532 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.607 -0.282 2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.473 -1.205 4.758 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.012 -2.145 3.352 1.00 0.00 H new ATOM 0 HG CYS A 35 2.514 -1.983 4.041 1.00 0.00 H new ATOM 468 N THR A 36 -0.822 1.506 4.700 1.00 0.00 N ATOM 469 CA THR A 36 -0.673 2.792 5.369 1.00 0.00 C ATOM 470 C THR A 36 0.787 3.232 5.398 1.00 0.00 C ATOM 471 O THR A 36 1.102 4.392 5.129 1.00 0.00 O ATOM 472 CB THR A 36 -1.209 2.741 6.812 1.00 0.00 C ATOM 473 OG1 THR A 36 -2.563 2.273 6.815 1.00 0.00 O ATOM 474 CG2 THR A 36 -1.140 4.113 7.465 1.00 0.00 C ATOM 0 H THR A 36 -1.351 0.814 5.230 1.00 0.00 H new ATOM 0 HA THR A 36 -1.256 3.514 4.797 1.00 0.00 H new ATOM 0 HB THR A 36 -0.585 2.053 7.383 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.896 2.242 7.736 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.524 4.051 8.483 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.105 4.454 7.488 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.742 4.819 6.893 1.00 0.00 H new ATOM 482 N LEU A 37 1.674 2.299 5.725 1.00 0.00 N ATOM 483 CA LEU A 37 3.102 2.590 5.787 1.00 0.00 C ATOM 484 C LEU A 37 3.645 2.951 4.408 1.00 0.00 C ATOM 485 O LEU A 37 4.034 4.094 4.162 1.00 0.00 O ATOM 486 CB LEU A 37 3.864 1.388 6.348 1.00 0.00 C ATOM 487 CG LEU A 37 3.361 0.839 7.685 1.00 0.00 C ATOM 488 CD1 LEU A 37 4.033 -0.488 8.003 1.00 0.00 C ATOM 489 CD2 LEU A 37 3.607 1.845 8.800 1.00 0.00 C ATOM 0 H LEU A 37 1.430 1.335 5.951 1.00 0.00 H new ATOM 0 HA LEU A 37 3.245 3.444 6.449 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.829 0.585 5.612 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.911 1.669 6.464 1.00 0.00 H new ATOM 0 HG LEU A 37 2.287 0.669 7.607 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.663 -0.864 8.957 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.806 -1.208 7.217 1.00 0.00 H new ATOM 0 HD13 LEU A 37 5.112 -0.344 8.063 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.243 1.438 9.744 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.675 2.046 8.879 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.079 2.772 8.577 1.00 0.00 H new ATOM 501 N CYS A 38 3.668 1.971 3.511 1.00 0.00 N ATOM 502 CA CYS A 38 4.161 2.186 2.156 1.00 0.00 C ATOM 503 C CYS A 38 3.585 3.469 1.564 1.00 0.00 C ATOM 504 O CYS A 38 4.322 4.327 1.078 1.00 0.00 O ATOM 505 CB CYS A 38 3.802 0.994 1.266 1.00 0.00 C ATOM 506 SG CYS A 38 4.655 -0.552 1.713 1.00 0.00 S ATOM 0 H CYS A 38 3.351 1.020 3.698 1.00 0.00 H new ATOM 0 HA CYS A 38 5.246 2.284 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.726 0.829 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.040 1.242 0.232 1.00 0.00 H new ATOM 0 HG CYS A 38 3.853 -1.559 1.529 1.00 0.00 H new ATOM 511 N PHE A 39 2.263 3.593 1.609 1.00 0.00 N ATOM 512 CA PHE A 39 1.587 4.771 1.076 1.00 0.00 C ATOM 513 C PHE A 39 2.352 6.043 1.430 1.00 0.00 C ATOM 514 O PHE A 39 2.508 6.937 0.598 1.00 0.00 O ATOM 515 CB PHE A 39 0.159 4.854 1.619 1.00 0.00 C ATOM 516 CG PHE A 39 -0.553 6.121 1.240 1.00 0.00 C ATOM 517 CD1 PHE A 39 -1.060 6.291 -0.038 1.00 0.00 C ATOM 518 CD2 PHE A 39 -0.716 7.142 2.163 1.00 0.00 C ATOM 519 CE1 PHE A 39 -1.716 7.456 -0.390 1.00 0.00 C ATOM 520 CE2 PHE A 39 -1.371 8.309 1.817 1.00 0.00 C ATOM 521 CZ PHE A 39 -1.871 8.466 0.539 1.00 0.00 C ATOM 0 H PHE A 39 1.638 2.893 2.009 1.00 0.00 H new ATOM 0 HA PHE A 39 1.551 4.679 -0.010 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -0.412 4.002 1.250 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.187 4.773 2.706 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.941 5.504 -0.768 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -0.327 7.024 3.164 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.107 7.576 -1.390 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.492 9.097 2.545 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.382 9.377 0.267 1.00 0.00 H new ATOM 531 N ILE A 40 2.826 6.116 2.669 1.00 0.00 N ATOM 532 CA ILE A 40 3.575 7.277 3.133 1.00 0.00 C ATOM 533 C ILE A 40 4.864 7.453 2.337 1.00 0.00 C ATOM 534 O ILE A 40 5.146 8.537 1.827 1.00 0.00 O ATOM 535 CB ILE A 40 3.920 7.163 4.629 1.00 0.00 C ATOM 536 CG1 ILE A 40 2.643 7.043 5.462 1.00 0.00 C ATOM 537 CG2 ILE A 40 4.739 8.365 5.077 1.00 0.00 C ATOM 538 CD1 ILE A 40 2.866 6.430 6.827 1.00 0.00 C ATOM 0 H ILE A 40 2.705 5.385 3.370 1.00 0.00 H new ATOM 0 HA ILE A 40 2.936 8.147 2.982 1.00 0.00 H new ATOM 0 HB ILE A 40 4.517 6.264 4.781 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.205 8.033 5.585 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.918 6.439 4.916 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.975 8.270 6.137 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.664 8.410 4.502 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.165 9.277 4.914 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.917 6.376 7.361 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.275 5.426 6.713 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.566 7.045 7.392 1.00 0.00 H new ATOM 550 N GLU A 41 5.642 6.380 2.234 1.00 0.00 N ATOM 551 CA GLU A 41 6.900 6.417 1.500 1.00 0.00 C ATOM 552 C GLU A 41 6.674 6.846 0.053 1.00 0.00 C ATOM 553 O GLU A 41 7.336 7.755 -0.448 1.00 0.00 O ATOM 554 CB GLU A 41 7.578 5.045 1.536 1.00 0.00 C ATOM 555 CG GLU A 41 8.324 4.769 2.831 1.00 0.00 C ATOM 556 CD GLU A 41 7.512 5.130 4.060 1.00 0.00 C ATOM 557 OE1 GLU A 41 6.772 4.257 4.560 1.00 0.00 O ATOM 558 OE2 GLU A 41 7.617 6.286 4.521 1.00 0.00 O ATOM 0 H GLU A 41 5.423 5.475 2.650 1.00 0.00 H new ATOM 0 HA GLU A 41 7.549 7.149 1.981 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.823 4.272 1.389 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.276 4.972 0.702 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.591 3.713 2.874 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.256 5.334 2.837 1.00 0.00 H new ATOM 565 N TYR A 42 5.734 6.185 -0.613 1.00 0.00 N ATOM 566 CA TYR A 42 5.421 6.495 -2.003 1.00 0.00 C ATOM 567 C TYR A 42 5.338 8.002 -2.220 1.00 0.00 C ATOM 568 O TYR A 42 5.950 8.543 -3.141 1.00 0.00 O ATOM 569 CB TYR A 42 4.101 5.837 -2.410 1.00 0.00 C ATOM 570 CG TYR A 42 3.865 5.825 -3.903 1.00 0.00 C ATOM 571 CD1 TYR A 42 3.747 7.011 -4.617 1.00 0.00 C ATOM 572 CD2 TYR A 42 3.761 4.628 -4.601 1.00 0.00 C ATOM 573 CE1 TYR A 42 3.531 7.005 -5.982 1.00 0.00 C ATOM 574 CE2 TYR A 42 3.546 4.612 -5.965 1.00 0.00 C ATOM 575 CZ TYR A 42 3.431 5.803 -6.651 1.00 0.00 C ATOM 576 OH TYR A 42 3.217 5.793 -8.010 1.00 0.00 O ATOM 0 H TYR A 42 5.175 5.431 -0.213 1.00 0.00 H new ATOM 0 HA TYR A 42 6.224 6.100 -2.626 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.087 4.812 -2.040 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.278 6.362 -1.925 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.825 7.954 -4.096 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.850 3.693 -4.067 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.441 7.936 -6.522 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.468 3.672 -6.492 1.00 0.00 H new ATOM 0 HH TYR A 42 3.172 4.867 -8.327 1.00 0.00 H new