USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 189 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 20 CYS SG : rot -131:sc= 0.0506 USER MOD Set 1.2: A 22 LYS NZ :NH3+ 167:sc= 1.24 (180deg=0.95) USER MOD Set 1.3: A 23 CYS SG : rot 152:sc= -1.04 USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.491 X(o=-0.83,f=-0.88) USER MOD Set 1.5: A 39 HIS : no HD1:sc= -0.59 X(o=-0.83,f=-0.59) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.268 F(o=-1.1,f=-0.27) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -174:sc=-0.00444 (180deg=-0.0814) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 38 ASN : amide:sc= -0.13 K(o=-0.13,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 7.126 -7.948 -3.950 1.00 0.00 N ATOM 238 CA GLN A 16 5.752 -8.308 -4.159 1.00 0.00 C ATOM 239 C GLN A 16 4.884 -7.091 -3.932 1.00 0.00 C ATOM 240 O GLN A 16 5.316 -6.129 -3.274 1.00 0.00 O ATOM 241 CB GLN A 16 5.346 -9.475 -3.249 1.00 0.00 C ATOM 242 CG GLN A 16 6.257 -10.703 -3.388 1.00 0.00 C ATOM 243 CD GLN A 16 6.439 -11.187 -4.831 1.00 0.00 C ATOM 244 OE1 GLN A 16 5.437 -11.010 -5.666 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 7.488 -11.731 -5.182 1.00 0.00 N flip ATOM 0 HA GLN A 16 5.615 -8.649 -5.185 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.358 -9.139 -2.212 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.321 -9.765 -3.478 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.235 -10.466 -2.970 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.845 -11.517 -2.792 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.247 -11.854 -4.512 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.597 -12.058 -6.142 1.00 0.00 H new ATOM 254 N TYR A 17 3.690 -7.112 -4.457 1.00 0.00 N ATOM 255 CA TYR A 17 2.828 -5.956 -4.400 1.00 0.00 C ATOM 256 C TYR A 17 1.557 -6.302 -3.673 1.00 0.00 C ATOM 257 O TYR A 17 0.997 -7.377 -3.865 1.00 0.00 O ATOM 258 CB TYR A 17 2.526 -5.436 -5.815 1.00 0.00 C ATOM 259 CG TYR A 17 3.775 -5.146 -6.625 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.407 -3.908 -6.566 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.335 -6.130 -7.426 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.561 -3.663 -7.294 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.479 -5.901 -8.146 1.00 0.00 C ATOM 264 CZ TYR A 17 6.096 -4.667 -8.081 1.00 0.00 C ATOM 265 OH TYR A 17 7.259 -4.432 -8.810 1.00 0.00 O ATOM 0 H TYR A 17 3.287 -7.920 -4.932 1.00 0.00 H new ATOM 0 HA TYR A 17 3.337 -5.162 -3.854 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.921 -6.172 -6.344 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.930 -4.527 -5.741 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.993 -3.127 -5.945 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.859 -7.098 -7.484 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.039 -2.696 -7.247 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.897 -6.683 -8.762 1.00 0.00 H new ATOM 0 HH TYR A 17 7.501 -5.240 -9.309 1.00 0.00 H new ATOM 275 N ARG A 18 1.122 -5.413 -2.843 1.00 0.00 N ATOM 276 CA ARG A 18 -0.046 -5.604 -2.041 1.00 0.00 C ATOM 277 C ARG A 18 -0.989 -4.449 -2.296 1.00 0.00 C ATOM 278 O ARG A 18 -0.552 -3.307 -2.379 1.00 0.00 O ATOM 279 CB ARG A 18 0.378 -5.651 -0.566 1.00 0.00 C ATOM 280 CG ARG A 18 -0.744 -5.880 0.430 1.00 0.00 C ATOM 281 CD ARG A 18 -0.195 -5.989 1.847 1.00 0.00 C ATOM 282 NE ARG A 18 0.804 -7.072 1.960 1.00 0.00 N ATOM 283 CZ ARG A 18 1.743 -7.173 2.912 1.00 0.00 C ATOM 284 NH1 ARG A 18 1.723 -6.359 3.965 1.00 0.00 N ATOM 285 NH2 ARG A 18 2.667 -8.134 2.829 1.00 0.00 N ATOM 0 H ARG A 18 1.578 -4.512 -2.698 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.552 -6.537 -2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.116 -6.443 -0.443 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.874 -4.712 -0.319 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.459 -5.059 0.374 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.284 -6.791 0.173 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.260 -5.042 2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.014 -6.174 2.542 1.00 0.00 H new ATOM 0 HE ARG A 18 0.777 -7.806 1.253 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.991 -5.654 4.051 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.440 -6.440 4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.656 -8.786 2.045 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.384 -8.216 3.550 1.00 0.00 H new ATOM 299 N VAL A 19 -2.249 -4.727 -2.470 1.00 0.00 N ATOM 300 CA VAL A 19 -3.195 -3.667 -2.693 1.00 0.00 C ATOM 301 C VAL A 19 -3.913 -3.332 -1.408 1.00 0.00 C ATOM 302 O VAL A 19 -4.167 -4.200 -0.574 1.00 0.00 O ATOM 303 CB VAL A 19 -4.243 -3.966 -3.824 1.00 0.00 C ATOM 304 CG1 VAL A 19 -3.567 -4.220 -5.154 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.182 -5.116 -3.472 1.00 0.00 C ATOM 0 H VAL A 19 -2.644 -5.667 -2.462 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.609 -2.815 -3.039 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.855 -3.068 -3.912 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.322 -4.423 -5.913 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.990 -3.341 -5.442 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.901 -5.078 -5.066 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.884 -5.276 -4.291 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.601 -6.024 -3.309 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.733 -4.871 -2.564 1.00 0.00 H new ATOM 315 N CYS A 20 -4.167 -2.085 -1.230 1.00 0.00 N ATOM 316 CA CYS A 20 -4.947 -1.601 -0.114 1.00 0.00 C ATOM 317 C CYS A 20 -6.401 -1.665 -0.544 1.00 0.00 C ATOM 318 O CYS A 20 -6.709 -1.239 -1.647 1.00 0.00 O ATOM 319 CB CYS A 20 -4.513 -0.176 0.169 1.00 0.00 C ATOM 320 SG CYS A 20 -5.425 0.730 1.459 1.00 0.00 S ATOM 0 H CYS A 20 -3.840 -1.350 -1.857 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.809 -2.189 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.460 -0.193 0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.588 0.391 -0.759 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.766 1.901 1.008 1.00 0.00 H new ATOM 325 N GLU A 21 -7.281 -2.185 0.299 1.00 0.00 N ATOM 326 CA GLU A 21 -8.663 -2.442 -0.104 1.00 0.00 C ATOM 327 C GLU A 21 -9.429 -1.188 -0.530 1.00 0.00 C ATOM 328 O GLU A 21 -9.997 -1.148 -1.620 1.00 0.00 O ATOM 329 CB GLU A 21 -9.441 -3.246 0.939 1.00 0.00 C ATOM 330 CG GLU A 21 -9.878 -2.520 2.184 1.00 0.00 C ATOM 331 CD GLU A 21 -8.763 -1.941 3.008 1.00 0.00 C ATOM 332 OE1 GLU A 21 -8.225 -2.651 3.874 1.00 0.00 O ATOM 333 OE2 GLU A 21 -8.404 -0.767 2.795 1.00 0.00 O ATOM 0 H GLU A 21 -7.068 -2.438 1.264 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.578 -3.060 -0.998 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -10.329 -3.654 0.457 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.825 -4.093 1.241 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.554 -1.714 1.898 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.449 -3.209 2.806 1.00 0.00 H new ATOM 340 N LYS A 22 -9.390 -0.163 0.301 1.00 0.00 N ATOM 341 CA LYS A 22 -10.118 1.065 0.056 1.00 0.00 C ATOM 342 C LYS A 22 -9.585 1.807 -1.167 1.00 0.00 C ATOM 343 O LYS A 22 -10.340 2.188 -2.052 1.00 0.00 O ATOM 344 CB LYS A 22 -10.102 1.963 1.318 1.00 0.00 C ATOM 345 CG LYS A 22 -8.701 2.347 1.814 1.00 0.00 C ATOM 346 CD LYS A 22 -8.735 3.182 3.086 1.00 0.00 C ATOM 347 CE LYS A 22 -9.296 2.405 4.272 1.00 0.00 C ATOM 348 NZ LYS A 22 -8.486 1.206 4.601 1.00 0.00 N ATOM 0 H LYS A 22 -8.851 -0.160 1.167 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.153 0.803 -0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.660 2.875 1.106 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.628 1.447 2.121 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.123 1.441 1.995 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.184 2.904 1.033 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.727 3.523 3.322 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.341 4.072 2.918 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.340 3.059 5.143 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.319 2.099 4.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.770 0.840 5.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.641 0.474 3.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.479 1.463 4.623 1.00 0.00 H new ATOM 362 N CYS A 23 -8.293 1.956 -1.235 1.00 0.00 N ATOM 363 CA CYS A 23 -7.679 2.723 -2.291 1.00 0.00 C ATOM 364 C CYS A 23 -7.580 1.917 -3.593 1.00 0.00 C ATOM 365 O CYS A 23 -7.690 2.466 -4.680 1.00 0.00 O ATOM 366 CB CYS A 23 -6.289 3.179 -1.848 1.00 0.00 C ATOM 367 SG CYS A 23 -6.241 4.074 -0.243 1.00 0.00 S ATOM 0 H CYS A 23 -7.636 1.554 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.307 3.592 -2.490 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.641 2.305 -1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.872 3.825 -2.620 1.00 0.00 H new ATOM 0 HG CYS A 23 -5.085 3.890 0.322 1.00 0.00 H new ATOM 372 N GLY A 24 -7.392 0.604 -3.471 1.00 0.00 N ATOM 373 CA GLY A 24 -7.169 -0.252 -4.634 1.00 0.00 C ATOM 374 C GLY A 24 -5.816 0.031 -5.240 1.00 0.00 C ATOM 375 O GLY A 24 -5.548 -0.282 -6.399 1.00 0.00 O ATOM 0 H GLY A 24 -7.390 0.110 -2.579 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.232 -1.300 -4.340 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.950 -0.081 -5.375 1.00 0.00 H new ATOM 379 N LYS A 25 -4.967 0.600 -4.425 1.00 0.00 N ATOM 380 CA LYS A 25 -3.659 1.032 -4.817 1.00 0.00 C ATOM 381 C LYS A 25 -2.692 -0.074 -4.457 1.00 0.00 C ATOM 382 O LYS A 25 -2.680 -0.525 -3.298 1.00 0.00 O ATOM 383 CB LYS A 25 -3.330 2.347 -4.047 1.00 0.00 C ATOM 384 CG LYS A 25 -2.147 3.212 -4.552 1.00 0.00 C ATOM 385 CD LYS A 25 -0.781 2.550 -4.414 1.00 0.00 C ATOM 386 CE LYS A 25 0.359 3.510 -4.785 1.00 0.00 C ATOM 387 NZ LYS A 25 0.230 4.051 -6.154 1.00 0.00 N ATOM 0 H LYS A 25 -5.176 0.779 -3.443 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.592 1.233 -5.886 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.225 2.970 -4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.131 2.084 -3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.314 3.458 -5.601 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.139 4.153 -4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.646 2.205 -3.389 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.738 1.669 -5.055 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.379 4.336 -4.073 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.312 2.988 -4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.075 4.610 -6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.137 3.266 -6.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.613 4.658 -6.209 1.00 0.00 H new ATOM 401 N PRO A 26 -1.942 -0.577 -5.434 1.00 0.00 N ATOM 402 CA PRO A 26 -0.922 -1.564 -5.195 1.00 0.00 C ATOM 403 C PRO A 26 0.377 -0.909 -4.757 1.00 0.00 C ATOM 404 O PRO A 26 0.926 -0.045 -5.450 1.00 0.00 O ATOM 405 CB PRO A 26 -0.739 -2.262 -6.546 1.00 0.00 C ATOM 406 CG PRO A 26 -1.321 -1.347 -7.577 1.00 0.00 C ATOM 407 CD PRO A 26 -2.046 -0.230 -6.864 1.00 0.00 C ATOM 0 HA PRO A 26 -1.200 -2.256 -4.400 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.316 -2.451 -6.746 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.243 -3.228 -6.555 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.534 -0.943 -8.214 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.007 -1.892 -8.225 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.588 0.737 -7.072 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.086 -0.165 -7.182 1.00 0.00 H new ATOM 415 N LEU A 27 0.831 -1.277 -3.617 1.00 0.00 N ATOM 416 CA LEU A 27 2.072 -0.796 -3.100 1.00 0.00 C ATOM 417 C LEU A 27 3.032 -1.949 -2.951 1.00 0.00 C ATOM 418 O LEU A 27 2.615 -3.112 -2.998 1.00 0.00 O ATOM 419 CB LEU A 27 1.918 0.046 -1.770 1.00 0.00 C ATOM 420 CG LEU A 27 1.024 -0.474 -0.583 1.00 0.00 C ATOM 421 CD1 LEU A 27 -0.461 -0.386 -0.897 1.00 0.00 C ATOM 422 CD2 LEU A 27 1.385 -1.885 -0.152 1.00 0.00 C ATOM 0 H LEU A 27 0.348 -1.931 -3.001 1.00 0.00 H new ATOM 0 HA LEU A 27 2.483 -0.087 -3.819 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.921 0.200 -1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.534 1.026 -2.054 1.00 0.00 H new ATOM 0 HG LEU A 27 1.235 0.194 0.252 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.035 -0.756 -0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.731 0.652 -1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.683 -0.990 -1.776 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.737 -2.192 0.669 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.254 -2.567 -0.992 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.424 -1.910 0.177 1.00 0.00 H new ATOM 434 N ALA A 28 4.285 -1.654 -2.791 1.00 0.00 N ATOM 435 CA ALA A 28 5.268 -2.684 -2.598 1.00 0.00 C ATOM 436 C ALA A 28 5.159 -3.201 -1.178 1.00 0.00 C ATOM 437 O ALA A 28 4.765 -2.456 -0.280 1.00 0.00 O ATOM 438 CB ALA A 28 6.662 -2.135 -2.865 1.00 0.00 C ATOM 0 H ALA A 28 4.656 -0.704 -2.790 1.00 0.00 H new ATOM 0 HA ALA A 28 5.090 -3.503 -3.295 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.399 -2.924 -2.716 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.720 -1.774 -3.892 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.867 -1.313 -2.179 1.00 0.00 H new ATOM 444 N LEU A 29 5.501 -4.462 -0.975 1.00 0.00 N ATOM 445 CA LEU A 29 5.452 -5.108 0.356 1.00 0.00 C ATOM 446 C LEU A 29 6.286 -4.337 1.400 1.00 0.00 C ATOM 447 O LEU A 29 6.022 -4.401 2.593 1.00 0.00 O ATOM 448 CB LEU A 29 5.914 -6.595 0.286 1.00 0.00 C ATOM 449 CG LEU A 29 7.433 -6.902 0.114 1.00 0.00 C ATOM 450 CD1 LEU A 29 7.673 -8.401 0.091 1.00 0.00 C ATOM 451 CD2 LEU A 29 8.028 -6.265 -1.134 1.00 0.00 C ATOM 0 H LEU A 29 5.823 -5.080 -1.720 1.00 0.00 H new ATOM 0 HA LEU A 29 4.410 -5.087 0.676 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.579 -7.088 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.386 -7.066 -0.543 1.00 0.00 H new ATOM 0 HG LEU A 29 7.937 -6.461 0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.738 -8.597 -0.030 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.327 -8.839 1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.126 -8.844 -0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.087 -6.514 -1.200 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.511 -6.642 -2.017 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.912 -5.182 -1.080 1.00 0.00 H new ATOM 463 N THR A 30 7.272 -3.618 0.922 1.00 0.00 N ATOM 464 CA THR A 30 8.140 -2.818 1.731 1.00 0.00 C ATOM 465 C THR A 30 7.547 -1.412 1.980 1.00 0.00 C ATOM 466 O THR A 30 7.664 -0.858 3.069 1.00 0.00 O ATOM 467 CB THR A 30 9.476 -2.703 0.990 1.00 0.00 C ATOM 468 OG1 THR A 30 9.192 -2.591 -0.430 1.00 0.00 O ATOM 469 CG2 THR A 30 10.348 -3.926 1.243 1.00 0.00 C ATOM 0 H THR A 30 7.494 -3.577 -0.073 1.00 0.00 H new ATOM 0 HA THR A 30 8.270 -3.286 2.707 1.00 0.00 H new ATOM 0 HB THR A 30 10.017 -1.827 1.348 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.033 -2.514 -0.927 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.290 -3.819 0.705 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.548 -4.016 2.311 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.831 -4.820 0.894 1.00 0.00 H new ATOM 477 N ALA A 31 6.829 -0.902 0.990 1.00 0.00 N ATOM 478 CA ALA A 31 6.315 0.473 1.001 1.00 0.00 C ATOM 479 C ALA A 31 4.934 0.566 1.643 1.00 0.00 C ATOM 480 O ALA A 31 4.300 1.637 1.641 1.00 0.00 O ATOM 481 CB ALA A 31 6.271 1.024 -0.420 1.00 0.00 C ATOM 0 H ALA A 31 6.582 -1.426 0.151 1.00 0.00 H new ATOM 0 HA ALA A 31 6.996 1.073 1.606 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.888 2.045 -0.403 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.276 1.020 -0.843 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.617 0.402 -1.031 1.00 0.00 H new ATOM 487 N ILE A 32 4.475 -0.548 2.195 1.00 0.00 N ATOM 488 CA ILE A 32 3.176 -0.620 2.863 1.00 0.00 C ATOM 489 C ILE A 32 3.055 0.433 3.965 1.00 0.00 C ATOM 490 O ILE A 32 2.048 1.128 4.046 1.00 0.00 O ATOM 491 CB ILE A 32 2.872 -2.056 3.435 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.541 -2.098 4.223 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.011 -2.565 4.306 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.301 -1.757 3.414 1.00 0.00 C ATOM 0 H ILE A 32 4.989 -1.429 2.194 1.00 0.00 H new ATOM 0 HA ILE A 32 2.427 -0.409 2.100 1.00 0.00 H new ATOM 0 HB ILE A 32 2.774 -2.716 2.573 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.418 -3.096 4.644 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.611 -1.404 5.061 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.765 -3.558 4.683 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.926 -2.617 3.715 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.159 -1.885 5.145 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.579 -1.814 4.055 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.394 -0.747 3.014 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.197 -2.465 2.591 1.00 0.00 H new ATOM 506 N VAL A 33 4.109 0.591 4.753 1.00 0.00 N ATOM 507 CA VAL A 33 4.096 1.529 5.862 1.00 0.00 C ATOM 508 C VAL A 33 3.966 2.973 5.385 1.00 0.00 C ATOM 509 O VAL A 33 3.224 3.745 5.968 1.00 0.00 O ATOM 510 CB VAL A 33 5.310 1.358 6.820 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.247 0.013 7.528 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.635 1.500 6.082 1.00 0.00 C ATOM 0 H VAL A 33 4.985 0.080 4.643 1.00 0.00 H new ATOM 0 HA VAL A 33 3.206 1.288 6.444 1.00 0.00 H new ATOM 0 HB VAL A 33 5.254 2.154 7.562 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.104 -0.088 8.194 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.327 -0.050 8.109 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.265 -0.788 6.789 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.458 1.374 6.785 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.702 0.739 5.305 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.694 2.489 5.627 1.00 0.00 H new ATOM 522 N ASP A 34 4.639 3.304 4.286 1.00 0.00 N ATOM 523 CA ASP A 34 4.573 4.646 3.711 1.00 0.00 C ATOM 524 C ASP A 34 3.173 4.926 3.245 1.00 0.00 C ATOM 525 O ASP A 34 2.558 5.935 3.638 1.00 0.00 O ATOM 526 CB ASP A 34 5.546 4.818 2.538 1.00 0.00 C ATOM 527 CG ASP A 34 6.994 4.765 2.945 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.577 5.828 3.287 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.590 3.683 2.909 1.00 0.00 O ATOM 0 H ASP A 34 5.239 2.658 3.773 1.00 0.00 H new ATOM 0 HA ASP A 34 4.861 5.353 4.489 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.355 4.038 1.801 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.349 5.773 2.050 1.00 0.00 H new ATOM 534 N HIS A 35 2.639 4.005 2.441 1.00 0.00 N ATOM 535 CA HIS A 35 1.283 4.142 1.951 1.00 0.00 C ATOM 536 C HIS A 35 0.314 4.242 3.104 1.00 0.00 C ATOM 537 O HIS A 35 -0.453 5.165 3.171 1.00 0.00 O ATOM 538 CB HIS A 35 0.858 2.975 1.013 1.00 0.00 C ATOM 539 CG HIS A 35 -0.612 3.039 0.606 1.00 0.00 C ATOM 540 ND1 HIS A 35 -1.055 3.579 -0.572 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.722 2.679 1.287 1.00 0.00 C ATOM 542 CE1 HIS A 35 -2.378 3.559 -0.619 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.819 3.022 0.529 1.00 0.00 N ATOM 0 H HIS A 35 3.126 3.167 2.123 1.00 0.00 H new ATOM 0 HA HIS A 35 1.258 5.059 1.362 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.478 2.993 0.117 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.049 2.026 1.514 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.451 3.945 -1.309 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.745 2.205 2.257 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.992 3.912 -1.435 1.00 0.00 H new ATOM 551 N LEU A 36 0.374 3.297 4.007 1.00 0.00 N ATOM 552 CA LEU A 36 -0.587 3.219 5.086 1.00 0.00 C ATOM 553 C LEU A 36 -0.525 4.476 5.963 1.00 0.00 C ATOM 554 O LEU A 36 -1.543 4.933 6.487 1.00 0.00 O ATOM 555 CB LEU A 36 -0.358 1.960 5.914 1.00 0.00 C ATOM 556 CG LEU A 36 -1.477 1.597 6.875 1.00 0.00 C ATOM 557 CD1 LEU A 36 -2.703 1.107 6.119 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.016 0.592 7.913 1.00 0.00 C ATOM 0 H LEU A 36 1.083 2.564 4.019 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.586 3.164 4.654 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.201 1.123 5.234 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.562 2.084 6.485 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.761 2.501 7.414 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.491 0.853 6.829 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.056 1.892 5.450 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.442 0.224 5.536 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.843 0.356 8.583 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.681 -0.318 7.415 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.192 1.015 8.488 1.00 0.00 H new ATOM 570 N GLU A 37 0.654 5.049 6.072 1.00 0.00 N ATOM 571 CA GLU A 37 0.838 6.253 6.832 1.00 0.00 C ATOM 572 C GLU A 37 0.244 7.473 6.109 1.00 0.00 C ATOM 573 O GLU A 37 -0.416 8.301 6.733 1.00 0.00 O ATOM 574 CB GLU A 37 2.319 6.514 7.095 1.00 0.00 C ATOM 575 CG GLU A 37 2.560 7.688 8.019 1.00 0.00 C ATOM 576 CD GLU A 37 3.990 8.130 8.064 1.00 0.00 C ATOM 577 OE1 GLU A 37 4.832 7.447 8.672 1.00 0.00 O ATOM 578 OE2 GLU A 37 4.297 9.217 7.535 1.00 0.00 O ATOM 0 H GLU A 37 1.504 4.691 5.637 1.00 0.00 H new ATOM 0 HA GLU A 37 0.317 6.109 7.778 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.768 5.620 7.528 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.824 6.696 6.146 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.939 8.525 7.699 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.239 7.420 9.026 1.00 0.00 H new ATOM 585 N ASN A 38 0.418 7.574 4.793 1.00 0.00 N ATOM 586 CA ASN A 38 0.060 8.808 4.128 1.00 0.00 C ATOM 587 C ASN A 38 -1.135 8.676 3.256 1.00 0.00 C ATOM 588 O ASN A 38 -1.504 9.625 2.554 1.00 0.00 O ATOM 589 CB ASN A 38 1.256 9.451 3.374 1.00 0.00 C ATOM 590 CG ASN A 38 1.844 8.615 2.220 1.00 0.00 C ATOM 591 OD1 ASN A 38 1.158 7.835 1.562 1.00 0.00 O ATOM 592 ND2 ASN A 38 3.121 8.790 1.963 1.00 0.00 N ATOM 0 H ASN A 38 0.792 6.841 4.190 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.217 9.496 4.927 1.00 0.00 H new ATOM 0 HB2 ASN A 38 0.935 10.413 2.975 1.00 0.00 H new ATOM 0 HB3 ASN A 38 2.050 9.653 4.093 1.00 0.00 H new ATOM 0 HD21 ASN A 38 3.564 8.273 1.203 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.669 9.443 2.523 1.00 0.00 H new ATOM 599 N HIS A 39 -1.756 7.529 3.289 1.00 0.00 N ATOM 600 CA HIS A 39 -2.865 7.297 2.421 1.00 0.00 C ATOM 601 C HIS A 39 -4.079 8.142 2.792 1.00 0.00 C ATOM 602 O HIS A 39 -4.284 8.466 3.968 1.00 0.00 O ATOM 603 CB HIS A 39 -3.225 5.811 2.257 1.00 0.00 C ATOM 604 CG HIS A 39 -4.004 5.110 3.369 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.735 3.943 3.119 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.130 5.359 4.687 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.283 3.538 4.272 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.916 4.379 5.213 1.00 0.00 N ATOM 0 H HIS A 39 -1.513 6.751 3.902 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.531 7.627 1.437 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.803 5.712 1.338 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.295 5.262 2.110 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.689 6.184 5.227 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.915 2.673 4.405 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.181 4.308 6.195 1.00 0.00 H new