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 136:sc= 0.954 USER MOD Set 1.2: A 23 CYS SG : rot 141:sc= 0.134 USER MOD Set 1.3: A 35 CYS SG : rot -131:sc= 0.571 USER MOD Set 1.4: A 38 CYS SG : rot 150:sc= 0.124 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc=-0.00392 (180deg=-0.155) 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 K(o=0,f=-1.1) 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 -3.431 -8.055 0.108 1.00 0.00 N ATOM 184 CA LYS A 17 -2.218 -7.646 0.806 1.00 0.00 C ATOM 185 C LYS A 17 -1.581 -6.439 0.127 1.00 0.00 C ATOM 186 O LYS A 17 -1.983 -6.046 -0.969 1.00 0.00 O ATOM 187 CB LYS A 17 -1.219 -8.804 0.855 1.00 0.00 C ATOM 188 CG LYS A 17 -0.247 -8.720 2.020 1.00 0.00 C ATOM 189 CD LYS A 17 0.242 -10.096 2.439 1.00 0.00 C ATOM 190 CE LYS A 17 1.234 -10.664 1.436 1.00 0.00 C ATOM 191 NZ LYS A 17 1.805 -11.961 1.894 1.00 0.00 N ATOM 0 HA LYS A 17 -2.490 -7.366 1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.768 -9.744 0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.655 -8.826 -0.077 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.605 -8.100 1.740 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.732 -8.232 2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.711 -10.033 3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.608 -10.772 2.535 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.739 -10.804 0.475 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.040 -9.948 1.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.476 -12.315 1.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.299 -11.823 2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.038 -12.652 2.021 1.00 0.00 H new ATOM 205 N CYS A 18 -0.584 -5.855 0.783 1.00 0.00 N ATOM 206 CA CYS A 18 0.111 -4.692 0.242 1.00 0.00 C ATOM 207 C CYS A 18 0.744 -5.016 -1.107 1.00 0.00 C ATOM 208 O CYS A 18 1.315 -6.091 -1.295 1.00 0.00 O ATOM 209 CB CYS A 18 1.185 -4.214 1.221 1.00 0.00 C ATOM 210 SG CYS A 18 2.120 -2.760 0.645 1.00 0.00 S ATOM 0 H CYS A 18 -0.239 -6.168 1.690 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.620 -3.896 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.713 -3.975 2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.882 -5.031 1.407 1.00 0.00 H new ATOM 0 HG CYS A 18 2.255 -1.915 1.624 1.00 0.00 H new ATOM 215 N ARG A 19 0.639 -4.080 -2.044 1.00 0.00 N ATOM 216 CA ARG A 19 1.201 -4.266 -3.377 1.00 0.00 C ATOM 217 C ARG A 19 2.675 -4.650 -3.297 1.00 0.00 C ATOM 218 O ARG A 19 3.131 -5.558 -3.994 1.00 0.00 O ATOM 219 CB ARG A 19 1.041 -2.989 -4.204 1.00 0.00 C ATOM 220 CG ARG A 19 -0.372 -2.773 -4.723 1.00 0.00 C ATOM 221 CD ARG A 19 -0.623 -3.560 -5.999 1.00 0.00 C ATOM 222 NE ARG A 19 0.304 -3.187 -7.064 1.00 0.00 N ATOM 223 CZ ARG A 19 0.487 -3.907 -8.165 1.00 0.00 C ATOM 224 NH1 ARG A 19 -0.191 -5.032 -8.346 1.00 0.00 N ATOM 225 NH2 ARG A 19 1.348 -3.501 -9.089 1.00 0.00 N ATOM 0 H ARG A 19 0.170 -3.185 -1.905 1.00 0.00 H new ATOM 0 HA ARG A 19 0.658 -5.076 -3.863 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.330 -2.133 -3.595 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.728 -3.025 -5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.091 -3.074 -3.961 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.533 -1.712 -4.911 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.527 -4.626 -5.792 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.646 -3.391 -6.334 1.00 0.00 H new ATOM 0 HE ARG A 19 0.840 -2.326 -6.956 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.855 -5.347 -7.639 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.048 -5.583 -9.193 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.870 -2.635 -8.954 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.488 -4.055 -9.934 1.00 0.00 H new ATOM 239 N LYS A 20 3.418 -3.954 -2.443 1.00 0.00 N ATOM 240 CA LYS A 20 4.840 -4.222 -2.269 1.00 0.00 C ATOM 241 C LYS A 20 5.086 -5.701 -1.991 1.00 0.00 C ATOM 242 O LYS A 20 4.287 -6.357 -1.322 1.00 0.00 O ATOM 243 CB LYS A 20 5.404 -3.376 -1.125 1.00 0.00 C ATOM 244 CG LYS A 20 6.900 -3.545 -0.924 1.00 0.00 C ATOM 245 CD LYS A 20 7.535 -2.280 -0.372 1.00 0.00 C ATOM 246 CE LYS A 20 7.820 -1.272 -1.476 1.00 0.00 C ATOM 247 NZ LYS A 20 8.962 -1.695 -2.332 1.00 0.00 N ATOM 0 H LYS A 20 3.058 -3.199 -1.860 1.00 0.00 H new ATOM 0 HA LYS A 20 5.349 -3.955 -3.195 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.189 -2.326 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.890 -3.640 -0.201 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.085 -4.374 -0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.369 -3.804 -1.873 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.872 -1.832 0.369 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.463 -2.531 0.141 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.930 -1.148 -2.093 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.039 -0.300 -1.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.310 -0.879 -2.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.727 -2.064 -1.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.647 -2.438 -2.988 1.00 0.00 H new ATOM 261 N ALA A 21 6.195 -6.220 -2.507 1.00 0.00 N ATOM 262 CA ALA A 21 6.546 -7.621 -2.310 1.00 0.00 C ATOM 263 C ALA A 21 7.093 -7.858 -0.906 1.00 0.00 C ATOM 264 O ALA A 21 6.646 -8.761 -0.200 1.00 0.00 O ATOM 265 CB ALA A 21 7.561 -8.063 -3.355 1.00 0.00 C ATOM 0 H ALA A 21 6.866 -5.691 -3.065 1.00 0.00 H new ATOM 0 HA ALA A 21 5.640 -8.216 -2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.814 -9.111 -3.196 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.135 -7.940 -4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.461 -7.455 -3.268 1.00 0.00 H new ATOM 271 N GLY A 22 8.063 -7.042 -0.508 1.00 0.00 N ATOM 272 CA GLY A 22 8.655 -7.180 0.810 1.00 0.00 C ATOM 273 C GLY A 22 7.817 -6.529 1.893 1.00 0.00 C ATOM 274 O GLY A 22 8.342 -5.816 2.749 1.00 0.00 O ATOM 0 H GLY A 22 8.450 -6.287 -1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.781 -8.238 1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.649 -6.734 0.807 1.00 0.00 H new ATOM 278 N CYS A 23 6.512 -6.772 1.855 1.00 0.00 N ATOM 279 CA CYS A 23 5.599 -6.203 2.839 1.00 0.00 C ATOM 280 C CYS A 23 4.586 -7.245 3.308 1.00 0.00 C ATOM 281 O CYS A 23 3.755 -7.712 2.529 1.00 0.00 O ATOM 282 CB CYS A 23 4.868 -4.995 2.249 1.00 0.00 C ATOM 283 SG CYS A 23 4.162 -3.871 3.497 1.00 0.00 S ATOM 0 H CYS A 23 6.062 -7.360 1.153 1.00 0.00 H new ATOM 0 HA CYS A 23 6.186 -5.880 3.698 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.562 -4.435 1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.067 -5.350 1.600 1.00 0.00 H new ATOM 0 HG CYS A 23 4.322 -2.640 3.112 1.00 0.00 H new ATOM 288 N VAL A 24 4.662 -7.603 4.585 1.00 0.00 N ATOM 289 CA VAL A 24 3.753 -8.587 5.159 1.00 0.00 C ATOM 290 C VAL A 24 2.389 -7.971 5.451 1.00 0.00 C ATOM 291 O VAL A 24 1.361 -8.642 5.360 1.00 0.00 O ATOM 292 CB VAL A 24 4.322 -9.187 6.459 1.00 0.00 C ATOM 293 CG1 VAL A 24 5.563 -10.016 6.166 1.00 0.00 C ATOM 294 CG2 VAL A 24 4.630 -8.087 7.462 1.00 0.00 C ATOM 0 H VAL A 24 5.345 -7.226 5.243 1.00 0.00 H new ATOM 0 HA VAL A 24 3.640 -9.381 4.421 1.00 0.00 H new ATOM 0 HB VAL A 24 3.570 -9.845 6.895 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.951 -10.432 7.096 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.306 -10.827 5.485 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.323 -9.384 5.707 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.031 -8.528 8.374 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.364 -7.402 7.037 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.716 -7.540 7.695 1.00 0.00 H new ATOM 304 N TYR A 25 2.388 -6.690 5.801 1.00 0.00 N ATOM 305 CA TYR A 25 1.151 -5.982 6.109 1.00 0.00 C ATOM 306 C TYR A 25 0.214 -5.975 4.905 1.00 0.00 C ATOM 307 O TYR A 25 0.624 -6.270 3.782 1.00 0.00 O ATOM 308 CB TYR A 25 1.454 -4.547 6.542 1.00 0.00 C ATOM 309 CG TYR A 25 2.573 -4.443 7.554 1.00 0.00 C ATOM 310 CD1 TYR A 25 2.321 -4.577 8.914 1.00 0.00 C ATOM 311 CD2 TYR A 25 3.882 -4.211 7.150 1.00 0.00 C ATOM 312 CE1 TYR A 25 3.340 -4.482 9.841 1.00 0.00 C ATOM 313 CE2 TYR A 25 4.907 -4.116 8.070 1.00 0.00 C ATOM 314 CZ TYR A 25 4.632 -4.252 9.415 1.00 0.00 C ATOM 315 OH TYR A 25 5.650 -4.158 10.336 1.00 0.00 O ATOM 0 H TYR A 25 3.230 -6.120 5.879 1.00 0.00 H new ATOM 0 HA TYR A 25 0.657 -6.505 6.928 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.715 -3.959 5.662 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.551 -4.106 6.964 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.311 -4.758 9.252 1.00 0.00 H new ATOM 0 HD2 TYR A 25 4.101 -4.103 6.098 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.127 -4.587 10.894 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.919 -3.936 7.738 1.00 0.00 H new ATOM 0 HH TYR A 25 6.497 -3.995 9.871 1.00 0.00 H new ATOM 325 N PHE A 26 -1.048 -5.635 5.148 1.00 0.00 N ATOM 326 CA PHE A 26 -2.045 -5.589 4.085 1.00 0.00 C ATOM 327 C PHE A 26 -2.258 -4.158 3.600 1.00 0.00 C ATOM 328 O PHE A 26 -2.046 -3.201 4.344 1.00 0.00 O ATOM 329 CB PHE A 26 -3.371 -6.176 4.574 1.00 0.00 C ATOM 330 CG PHE A 26 -3.337 -7.668 4.751 1.00 0.00 C ATOM 331 CD1 PHE A 26 -2.408 -8.258 5.593 1.00 0.00 C ATOM 332 CD2 PHE A 26 -4.234 -8.479 4.076 1.00 0.00 C ATOM 333 CE1 PHE A 26 -2.375 -9.630 5.757 1.00 0.00 C ATOM 334 CE2 PHE A 26 -4.206 -9.852 4.236 1.00 0.00 C ATOM 335 CZ PHE A 26 -3.275 -10.427 5.079 1.00 0.00 C ATOM 0 H PHE A 26 -1.404 -5.387 6.071 1.00 0.00 H new ATOM 0 HA PHE A 26 -1.677 -6.186 3.251 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.637 -5.711 5.524 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.157 -5.920 3.863 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.702 -7.639 6.127 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.964 -8.034 3.417 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.645 -10.078 6.415 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.910 -10.473 3.703 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.251 -11.499 5.207 1.00 0.00 H new ATOM 345 N GLY A 27 -2.678 -4.021 2.346 1.00 0.00 N ATOM 346 CA GLY A 27 -2.912 -2.704 1.783 1.00 0.00 C ATOM 347 C GLY A 27 -4.386 -2.418 1.569 1.00 0.00 C ATOM 348 O GLY A 27 -5.245 -3.175 2.021 1.00 0.00 O ATOM 0 H GLY A 27 -2.860 -4.798 1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.491 -1.949 2.447 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.387 -2.621 0.831 1.00 0.00 H new ATOM 352 N THR A 28 -4.680 -1.321 0.878 1.00 0.00 N ATOM 353 CA THR A 28 -6.059 -0.935 0.608 1.00 0.00 C ATOM 354 C THR A 28 -6.213 -0.407 -0.814 1.00 0.00 C ATOM 355 O THR A 28 -5.263 0.078 -1.428 1.00 0.00 O ATOM 356 CB THR A 28 -6.546 0.139 1.598 1.00 0.00 C ATOM 357 OG1 THR A 28 -5.551 1.158 1.745 1.00 0.00 O ATOM 358 CG2 THR A 28 -6.854 -0.476 2.955 1.00 0.00 C ATOM 0 H THR A 28 -3.981 -0.684 0.495 1.00 0.00 H new ATOM 0 HA THR A 28 -6.668 -1.831 0.728 1.00 0.00 H new ATOM 0 HB THR A 28 -7.460 0.580 1.201 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.869 1.838 2.375 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.196 0.302 3.638 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.633 -1.230 2.844 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.954 -0.941 3.357 1.00 0.00 H new ATOM 366 N PRO A 29 -7.439 -0.500 -1.351 1.00 0.00 N ATOM 367 CA PRO A 29 -7.747 -0.036 -2.707 1.00 0.00 C ATOM 368 C PRO A 29 -7.706 1.484 -2.822 1.00 0.00 C ATOM 369 O PRO A 29 -7.625 2.030 -3.921 1.00 0.00 O ATOM 370 CB PRO A 29 -9.168 -0.552 -2.945 1.00 0.00 C ATOM 371 CG PRO A 29 -9.756 -0.684 -1.582 1.00 0.00 C ATOM 372 CD PRO A 29 -8.619 -1.067 -0.676 1.00 0.00 C ATOM 0 HA PRO A 29 -7.021 -0.396 -3.436 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -9.743 0.141 -3.559 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -9.160 -1.509 -3.467 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.212 0.253 -1.261 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -10.539 -1.442 -1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.746 -0.655 0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.539 -2.149 -0.567 1.00 0.00 H new ATOM 380 N GLU A 30 -7.761 2.161 -1.679 1.00 0.00 N ATOM 381 CA GLU A 30 -7.731 3.619 -1.653 1.00 0.00 C ATOM 382 C GLU A 30 -6.298 4.135 -1.752 1.00 0.00 C ATOM 383 O GLU A 30 -6.028 5.120 -2.438 1.00 0.00 O ATOM 384 CB GLU A 30 -8.386 4.143 -0.373 1.00 0.00 C ATOM 385 CG GLU A 30 -8.996 5.526 -0.524 1.00 0.00 C ATOM 386 CD GLU A 30 -9.004 6.305 0.777 1.00 0.00 C ATOM 387 OE1 GLU A 30 -9.954 6.127 1.569 1.00 0.00 O ATOM 388 OE2 GLU A 30 -8.062 7.092 1.004 1.00 0.00 O ATOM 0 H GLU A 30 -7.826 1.724 -0.760 1.00 0.00 H new ATOM 0 HA GLU A 30 -8.291 3.984 -2.514 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -9.162 3.445 -0.060 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.641 4.169 0.422 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.438 6.085 -1.275 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.017 5.430 -0.892 1.00 0.00 H new ATOM 395 N ASN A 31 -5.384 3.462 -1.061 1.00 0.00 N ATOM 396 CA ASN A 31 -3.979 3.853 -1.069 1.00 0.00 C ATOM 397 C ASN A 31 -3.265 3.288 -2.294 1.00 0.00 C ATOM 398 O ASN A 31 -2.036 3.215 -2.332 1.00 0.00 O ATOM 399 CB ASN A 31 -3.286 3.370 0.207 1.00 0.00 C ATOM 400 CG ASN A 31 -3.791 4.086 1.445 1.00 0.00 C ATOM 401 OD1 ASN A 31 -4.602 5.007 1.355 1.00 0.00 O ATOM 402 ND2 ASN A 31 -3.311 3.664 2.609 1.00 0.00 N ATOM 0 H ASN A 31 -5.591 2.644 -0.489 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.930 4.941 -1.111 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.445 2.298 0.320 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.211 3.524 0.114 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -3.614 4.107 3.476 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.640 2.896 2.636 1.00 0.00 H new ATOM 409 N LYS A 32 -4.043 2.890 -3.294 1.00 0.00 N ATOM 410 CA LYS A 32 -3.487 2.333 -4.522 1.00 0.00 C ATOM 411 C LYS A 32 -2.767 1.017 -4.246 1.00 0.00 C ATOM 412 O LYS A 32 -1.697 0.757 -4.792 1.00 0.00 O ATOM 413 CB LYS A 32 -2.520 3.330 -5.166 1.00 0.00 C ATOM 414 CG LYS A 32 -3.169 4.650 -5.542 1.00 0.00 C ATOM 415 CD LYS A 32 -3.854 4.569 -6.896 1.00 0.00 C ATOM 416 CE LYS A 32 -3.934 5.934 -7.563 1.00 0.00 C ATOM 417 NZ LYS A 32 -4.120 5.821 -9.036 1.00 0.00 N ATOM 0 H LYS A 32 -5.062 2.943 -3.279 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.311 2.139 -5.209 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.698 3.522 -4.477 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.088 2.879 -6.060 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.898 4.928 -4.781 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.413 5.435 -5.562 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.308 3.880 -7.540 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.858 4.163 -6.773 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.762 6.500 -7.135 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.023 6.494 -7.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.170 6.772 -9.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.318 5.303 -9.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.003 5.308 -9.236 1.00 0.00 H new ATOM 431 N GLY A 33 -3.364 0.189 -3.394 1.00 0.00 N ATOM 432 CA GLY A 33 -2.767 -1.091 -3.061 1.00 0.00 C ATOM 433 C GLY A 33 -1.745 -0.982 -1.947 1.00 0.00 C ATOM 434 O GLY A 33 -1.661 -1.855 -1.083 1.00 0.00 O ATOM 0 H GLY A 33 -4.251 0.382 -2.928 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.551 -1.788 -2.764 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.290 -1.508 -3.948 1.00 0.00 H new ATOM 438 N PHE A 34 -0.964 0.093 -1.966 1.00 0.00 N ATOM 439 CA PHE A 34 0.060 0.313 -0.950 1.00 0.00 C ATOM 440 C PHE A 34 -0.573 0.547 0.418 1.00 0.00 C ATOM 441 O PHE A 34 -1.505 1.340 0.556 1.00 0.00 O ATOM 442 CB PHE A 34 0.937 1.507 -1.330 1.00 0.00 C ATOM 443 CG PHE A 34 1.775 1.270 -2.555 1.00 0.00 C ATOM 444 CD1 PHE A 34 3.045 0.727 -2.448 1.00 0.00 C ATOM 445 CD2 PHE A 34 1.291 1.591 -3.813 1.00 0.00 C ATOM 446 CE1 PHE A 34 3.817 0.508 -3.572 1.00 0.00 C ATOM 447 CE2 PHE A 34 2.059 1.373 -4.942 1.00 0.00 C ATOM 448 CZ PHE A 34 3.324 0.832 -4.821 1.00 0.00 C ATOM 0 H PHE A 34 -1.020 0.826 -2.673 1.00 0.00 H new ATOM 0 HA PHE A 34 0.680 -0.582 -0.895 1.00 0.00 H new ATOM 0 HB2 PHE A 34 0.301 2.376 -1.497 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.592 1.748 -0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.436 0.472 -1.474 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.303 2.016 -3.913 1.00 0.00 H new ATOM 0 HE1 PHE A 34 4.805 0.084 -3.475 1.00 0.00 H new ATOM 0 HE2 PHE A 34 1.670 1.626 -5.917 1.00 0.00 H new ATOM 0 HZ PHE A 34 3.927 0.663 -5.701 1.00 0.00 H new ATOM 458 N CYS A 35 -0.060 -0.148 1.427 1.00 0.00 N ATOM 459 CA CYS A 35 -0.574 -0.018 2.786 1.00 0.00 C ATOM 460 C CYS A 35 -0.267 1.364 3.353 1.00 0.00 C ATOM 461 O CYS A 35 0.414 2.171 2.720 1.00 0.00 O ATOM 462 CB CYS A 35 0.029 -1.098 3.687 1.00 0.00 C ATOM 463 SG CYS A 35 1.823 -0.928 3.952 1.00 0.00 S ATOM 0 H CYS A 35 0.712 -0.808 1.330 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.656 -0.145 2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.474 -1.073 4.654 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.172 -2.076 3.249 1.00 0.00 H new ATOM 0 HG CYS A 35 2.404 -2.071 3.736 1.00 0.00 H new ATOM 468 N THR A 36 -0.773 1.631 4.553 1.00 0.00 N ATOM 469 CA THR A 36 -0.554 2.915 5.207 1.00 0.00 C ATOM 470 C THR A 36 0.929 3.263 5.254 1.00 0.00 C ATOM 471 O THR A 36 1.330 4.371 4.895 1.00 0.00 O ATOM 472 CB THR A 36 -1.116 2.919 6.641 1.00 0.00 C ATOM 473 OG1 THR A 36 -2.469 2.449 6.638 1.00 0.00 O ATOM 474 CG2 THR A 36 -1.061 4.316 7.240 1.00 0.00 C ATOM 0 H THR A 36 -1.338 0.974 5.092 1.00 0.00 H new ATOM 0 HA THR A 36 -1.081 3.664 4.616 1.00 0.00 H new ATOM 0 HB THR A 36 -0.502 2.255 7.250 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.819 2.453 7.553 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.463 4.294 8.253 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.027 4.660 7.268 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.653 4.997 6.629 1.00 0.00 H new ATOM 482 N LEU A 37 1.741 2.309 5.697 1.00 0.00 N ATOM 483 CA LEU A 37 3.183 2.514 5.790 1.00 0.00 C ATOM 484 C LEU A 37 3.769 2.881 4.431 1.00 0.00 C ATOM 485 O LEU A 37 4.248 3.997 4.230 1.00 0.00 O ATOM 486 CB LEU A 37 3.863 1.255 6.329 1.00 0.00 C ATOM 487 CG LEU A 37 3.833 1.073 7.847 1.00 0.00 C ATOM 488 CD1 LEU A 37 4.282 -0.330 8.226 1.00 0.00 C ATOM 489 CD2 LEU A 37 4.708 2.117 8.526 1.00 0.00 C ATOM 0 H LEU A 37 1.426 1.387 5.997 1.00 0.00 H new ATOM 0 HA LEU A 37 3.365 3.340 6.478 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.391 0.386 5.870 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.904 1.261 6.004 1.00 0.00 H new ATOM 0 HG LEU A 37 2.807 1.208 8.190 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.254 -0.441 9.310 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.615 -1.061 7.769 1.00 0.00 H new ATOM 0 HD13 LEU A 37 5.299 -0.495 7.871 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.675 1.973 9.606 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.735 2.013 8.177 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.341 3.114 8.282 1.00 0.00 H new ATOM 501 N CYS A 38 3.727 1.934 3.500 1.00 0.00 N ATOM 502 CA CYS A 38 4.253 2.156 2.158 1.00 0.00 C ATOM 503 C CYS A 38 3.673 3.431 1.551 1.00 0.00 C ATOM 504 O CYS A 38 4.407 4.354 1.199 1.00 0.00 O ATOM 505 CB CYS A 38 3.936 0.960 1.259 1.00 0.00 C ATOM 506 SG CYS A 38 4.845 -0.558 1.693 1.00 0.00 S ATOM 0 H CYS A 38 3.334 1.005 3.650 1.00 0.00 H new ATOM 0 HA CYS A 38 5.335 2.269 2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.866 0.756 1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.164 1.225 0.226 1.00 0.00 H new ATOM 0 HG CYS A 38 4.125 -1.597 1.389 1.00 0.00 H new ATOM 511 N PHE A 39 2.350 3.473 1.432 1.00 0.00 N ATOM 512 CA PHE A 39 1.671 4.634 0.867 1.00 0.00 C ATOM 513 C PHE A 39 2.415 5.921 1.210 1.00 0.00 C ATOM 514 O PHE A 39 2.836 6.662 0.322 1.00 0.00 O ATOM 515 CB PHE A 39 0.232 4.710 1.383 1.00 0.00 C ATOM 516 CG PHE A 39 -0.512 5.925 0.906 1.00 0.00 C ATOM 517 CD1 PHE A 39 -0.816 6.085 -0.436 1.00 0.00 C ATOM 518 CD2 PHE A 39 -0.907 6.907 1.801 1.00 0.00 C ATOM 519 CE1 PHE A 39 -1.501 7.201 -0.878 1.00 0.00 C ATOM 520 CE2 PHE A 39 -1.592 8.025 1.365 1.00 0.00 C ATOM 521 CZ PHE A 39 -1.889 8.173 0.024 1.00 0.00 C ATOM 0 H PHE A 39 1.727 2.718 1.719 1.00 0.00 H new ATOM 0 HA PHE A 39 1.656 4.523 -0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -0.307 3.817 1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.244 4.706 2.473 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.514 5.329 -1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -0.677 6.797 2.850 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.733 7.313 -1.927 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.895 8.783 2.072 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.423 9.047 -0.319 1.00 0.00 H new ATOM 531 N ILE A 40 2.573 6.178 2.504 1.00 0.00 N ATOM 532 CA ILE A 40 3.266 7.375 2.965 1.00 0.00 C ATOM 533 C ILE A 40 4.658 7.474 2.351 1.00 0.00 C ATOM 534 O ILE A 40 5.038 8.514 1.815 1.00 0.00 O ATOM 535 CB ILE A 40 3.391 7.397 4.500 1.00 0.00 C ATOM 536 CG1 ILE A 40 2.006 7.347 5.147 1.00 0.00 C ATOM 537 CG2 ILE A 40 4.149 8.636 4.952 1.00 0.00 C ATOM 538 CD1 ILE A 40 2.043 7.075 6.634 1.00 0.00 C ATOM 0 H ILE A 40 2.231 5.574 3.251 1.00 0.00 H new ATOM 0 HA ILE A 40 2.669 8.229 2.645 1.00 0.00 H new ATOM 0 HB ILE A 40 3.951 6.517 4.817 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.498 8.295 4.972 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.414 6.573 4.659 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.229 8.637 6.039 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.147 8.631 4.515 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.614 9.528 4.627 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.026 7.054 7.025 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.522 6.113 6.816 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.608 7.862 7.134 1.00 0.00 H new ATOM 550 N GLU A 41 5.414 6.383 2.433 1.00 0.00 N ATOM 551 CA GLU A 41 6.765 6.348 1.884 1.00 0.00 C ATOM 552 C GLU A 41 6.761 6.721 0.405 1.00 0.00 C ATOM 553 O GLU A 41 7.513 7.594 -0.029 1.00 0.00 O ATOM 554 CB GLU A 41 7.378 4.958 2.069 1.00 0.00 C ATOM 555 CG GLU A 41 7.656 4.604 3.520 1.00 0.00 C ATOM 556 CD GLU A 41 8.308 3.243 3.674 1.00 0.00 C ATOM 557 OE1 GLU A 41 9.488 3.104 3.291 1.00 0.00 O ATOM 558 OE2 GLU A 41 7.637 2.318 4.179 1.00 0.00 O ATOM 0 H GLU A 41 5.114 5.513 2.874 1.00 0.00 H new ATOM 0 HA GLU A 41 7.368 7.078 2.423 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.704 4.214 1.645 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.309 4.903 1.505 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.303 5.364 3.958 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.721 4.620 4.080 1.00 0.00 H new ATOM 565 N TYR A 42 5.909 6.053 -0.366 1.00 0.00 N ATOM 566 CA TYR A 42 5.808 6.312 -1.797 1.00 0.00 C ATOM 567 C TYR A 42 5.783 7.811 -2.079 1.00 0.00 C ATOM 568 O TYR A 42 6.552 8.312 -2.899 1.00 0.00 O ATOM 569 CB TYR A 42 4.552 5.652 -2.368 1.00 0.00 C ATOM 570 CG TYR A 42 4.312 5.969 -3.827 1.00 0.00 C ATOM 571 CD1 TYR A 42 5.026 5.318 -4.826 1.00 0.00 C ATOM 572 CD2 TYR A 42 3.373 6.920 -4.207 1.00 0.00 C ATOM 573 CE1 TYR A 42 4.811 5.605 -6.160 1.00 0.00 C ATOM 574 CE2 TYR A 42 3.150 7.212 -5.539 1.00 0.00 C ATOM 575 CZ TYR A 42 3.872 6.552 -6.511 1.00 0.00 C ATOM 576 OH TYR A 42 3.654 6.841 -7.839 1.00 0.00 O ATOM 0 H TYR A 42 5.279 5.328 -0.023 1.00 0.00 H new ATOM 0 HA TYR A 42 6.686 5.885 -2.281 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.633 4.572 -2.248 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.687 5.973 -1.788 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.761 4.575 -4.555 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.808 7.440 -3.448 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.375 5.091 -6.924 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.415 7.953 -5.817 1.00 0.00 H new ATOM 0 HH TYR A 42 2.960 7.529 -7.914 1.00 0.00 H new