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 -148:sc= 1.11 USER MOD Set 1.2: A 23 CYS SG : rot 134:sc= 0.308 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.115 K(o=1.2,f=0.23) USER MOD Set 1.4: A 39 HIS :FLIP no HE2:sc= -0.0844 F(o=0.32,f=1.2) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.158 F(o=-0.75,f=-0.16) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 156:sc= -0.26 (180deg=-0.947) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.161 USER MOD Single : A 38 ASN : amide:sc= -0.0801 X(o=-0.08,f=0.36) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 7.329 -7.615 -4.216 1.00 0.00 N ATOM 238 CA GLN A 16 5.992 -7.897 -4.708 1.00 0.00 C ATOM 239 C GLN A 16 4.981 -6.872 -4.195 1.00 0.00 C ATOM 240 O GLN A 16 5.233 -6.162 -3.204 1.00 0.00 O ATOM 241 CB GLN A 16 5.563 -9.329 -4.379 1.00 0.00 C ATOM 242 CG GLN A 16 6.402 -10.385 -5.086 1.00 0.00 C ATOM 243 CD GLN A 16 6.370 -10.267 -6.610 1.00 0.00 C ATOM 244 OE1 GLN A 16 5.255 -9.854 -7.176 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 7.338 -10.592 -7.281 1.00 0.00 N flip ATOM 0 HA GLN A 16 6.018 -7.811 -5.794 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.630 -9.483 -3.302 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.517 -9.460 -4.656 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.434 -10.306 -4.745 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.045 -11.374 -4.798 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.193 -10.909 -6.823 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.292 -10.546 -8.299 1.00 0.00 H new ATOM 254 N TYR A 17 3.840 -6.805 -4.850 1.00 0.00 N ATOM 255 CA TYR A 17 2.866 -5.776 -4.569 1.00 0.00 C ATOM 256 C TYR A 17 1.532 -6.380 -4.174 1.00 0.00 C ATOM 257 O TYR A 17 1.196 -7.505 -4.565 1.00 0.00 O ATOM 258 CB TYR A 17 2.665 -4.891 -5.815 1.00 0.00 C ATOM 259 CG TYR A 17 3.952 -4.371 -6.412 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.627 -3.312 -5.837 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.509 -4.971 -7.534 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.817 -2.856 -6.363 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.700 -4.528 -8.061 1.00 0.00 C ATOM 264 CZ TYR A 17 6.350 -3.470 -7.472 1.00 0.00 C ATOM 265 OH TYR A 17 7.552 -3.036 -7.982 1.00 0.00 O ATOM 0 H TYR A 17 3.565 -7.457 -5.585 1.00 0.00 H new ATOM 0 HA TYR A 17 3.241 -5.177 -3.739 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.130 -5.464 -6.573 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.032 -4.045 -5.549 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.216 -2.833 -4.961 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.998 -5.800 -8.001 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.328 -2.021 -5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.121 -5.008 -8.932 1.00 0.00 H new ATOM 0 HH TYR A 17 7.789 -3.576 -8.765 1.00 0.00 H new ATOM 275 N ARG A 18 0.800 -5.652 -3.389 1.00 0.00 N ATOM 276 CA ARG A 18 -0.550 -6.009 -3.018 1.00 0.00 C ATOM 277 C ARG A 18 -1.393 -4.768 -3.129 1.00 0.00 C ATOM 278 O ARG A 18 -0.864 -3.671 -3.046 1.00 0.00 O ATOM 279 CB ARG A 18 -0.638 -6.606 -1.596 1.00 0.00 C ATOM 280 CG ARG A 18 -0.129 -5.727 -0.463 1.00 0.00 C ATOM 281 CD ARG A 18 -0.466 -6.369 0.874 1.00 0.00 C ATOM 282 NE ARG A 18 0.093 -5.646 2.024 1.00 0.00 N ATOM 283 CZ ARG A 18 -0.562 -5.368 3.165 1.00 0.00 C ATOM 284 NH1 ARG A 18 -1.880 -5.540 3.267 1.00 0.00 N ATOM 285 NH2 ARG A 18 0.107 -4.885 4.189 1.00 0.00 N ATOM 0 H ARG A 18 1.122 -4.776 -2.977 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.911 -6.789 -3.689 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.680 -6.856 -1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.077 -7.541 -1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.949 -5.591 -0.551 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.581 -4.737 -0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.549 -6.424 0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.093 -7.393 0.882 1.00 0.00 H new ATOM 0 HE ARG A 18 1.059 -5.328 1.951 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.412 -5.889 2.470 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.356 -5.323 4.142 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.111 -4.725 4.112 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.379 -4.670 5.060 1.00 0.00 H new ATOM 299 N VAL A 19 -2.663 -4.911 -3.345 1.00 0.00 N ATOM 300 CA VAL A 19 -3.506 -3.750 -3.466 1.00 0.00 C ATOM 301 C VAL A 19 -4.097 -3.379 -2.132 1.00 0.00 C ATOM 302 O VAL A 19 -4.481 -4.244 -1.341 1.00 0.00 O ATOM 303 CB VAL A 19 -4.624 -3.884 -4.544 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.021 -4.050 -5.926 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.569 -5.035 -4.234 1.00 0.00 C ATOM 0 H VAL A 19 -3.141 -5.807 -3.441 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.855 -2.948 -3.812 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.207 -2.963 -4.525 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.819 -4.142 -6.663 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.407 -3.181 -6.162 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.402 -4.947 -5.948 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.334 -5.096 -5.008 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.008 -5.969 -4.204 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.043 -4.866 -3.267 1.00 0.00 H new ATOM 315 N CYS A 20 -4.092 -2.111 -1.851 1.00 0.00 N ATOM 316 CA CYS A 20 -4.670 -1.600 -0.640 1.00 0.00 C ATOM 317 C CYS A 20 -6.168 -1.803 -0.638 1.00 0.00 C ATOM 318 O CYS A 20 -6.836 -1.477 -1.620 1.00 0.00 O ATOM 319 CB CYS A 20 -4.354 -0.118 -0.475 1.00 0.00 C ATOM 320 SG CYS A 20 -5.296 0.701 0.868 1.00 0.00 S ATOM 0 H CYS A 20 -3.686 -1.397 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.236 -2.149 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.288 -0.004 -0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.561 0.394 -1.415 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.519 1.941 0.548 1.00 0.00 H new ATOM 325 N GLU A 21 -6.669 -2.316 0.475 1.00 0.00 N ATOM 326 CA GLU A 21 -8.091 -2.568 0.719 1.00 0.00 C ATOM 327 C GLU A 21 -8.921 -1.318 0.412 1.00 0.00 C ATOM 328 O GLU A 21 -9.984 -1.380 -0.212 1.00 0.00 O ATOM 329 CB GLU A 21 -8.268 -2.880 2.207 1.00 0.00 C ATOM 330 CG GLU A 21 -9.705 -3.106 2.627 1.00 0.00 C ATOM 331 CD GLU A 21 -9.921 -2.812 4.082 1.00 0.00 C ATOM 332 OE1 GLU A 21 -9.738 -3.704 4.932 1.00 0.00 O ATOM 333 OE2 GLU A 21 -10.271 -1.657 4.409 1.00 0.00 O ATOM 0 H GLU A 21 -6.080 -2.580 1.265 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.420 -3.391 0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.686 -3.768 2.452 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.856 -2.057 2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.361 -2.473 2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.984 -4.139 2.421 1.00 0.00 H new ATOM 340 N LYS A 22 -8.416 -0.200 0.855 1.00 0.00 N ATOM 341 CA LYS A 22 -9.119 1.038 0.760 1.00 0.00 C ATOM 342 C LYS A 22 -8.974 1.705 -0.610 1.00 0.00 C ATOM 343 O LYS A 22 -9.969 2.053 -1.255 1.00 0.00 O ATOM 344 CB LYS A 22 -8.610 1.991 1.835 1.00 0.00 C ATOM 345 CG LYS A 22 -9.291 3.323 1.791 1.00 0.00 C ATOM 346 CD LYS A 22 -8.730 4.307 2.774 1.00 0.00 C ATOM 347 CE LYS A 22 -9.545 5.573 2.726 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.967 5.319 3.064 1.00 0.00 N ATOM 0 H LYS A 22 -7.498 -0.128 1.294 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.177 0.816 0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.762 1.541 2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.536 2.132 1.712 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.205 3.735 0.785 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.354 3.187 1.990 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.749 3.886 3.779 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.688 4.522 2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.129 6.301 3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.480 6.011 1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.402 6.195 3.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.474 4.999 2.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.023 4.585 3.798 1.00 0.00 H new ATOM 362 N CYS A 23 -7.759 1.863 -1.054 1.00 0.00 N ATOM 363 CA CYS A 23 -7.507 2.677 -2.234 1.00 0.00 C ATOM 364 C CYS A 23 -7.458 1.861 -3.532 1.00 0.00 C ATOM 365 O CYS A 23 -7.668 2.405 -4.616 1.00 0.00 O ATOM 366 CB CYS A 23 -6.205 3.458 -2.039 1.00 0.00 C ATOM 367 SG CYS A 23 -6.065 4.255 -0.394 1.00 0.00 S ATOM 0 H CYS A 23 -6.929 1.449 -0.630 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.346 3.364 -2.343 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.361 2.782 -2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.131 4.223 -2.812 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.886 4.021 0.103 1.00 0.00 H new ATOM 372 N GLY A 24 -7.190 0.563 -3.430 1.00 0.00 N ATOM 373 CA GLY A 24 -7.054 -0.268 -4.623 1.00 0.00 C ATOM 374 C GLY A 24 -5.714 -0.057 -5.317 1.00 0.00 C ATOM 375 O GLY A 24 -5.481 -0.555 -6.411 1.00 0.00 O ATOM 0 H GLY A 24 -7.064 0.068 -2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.158 -1.317 -4.347 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.862 -0.039 -5.318 1.00 0.00 H new ATOM 379 N LYS A 25 -4.844 0.678 -4.659 1.00 0.00 N ATOM 380 CA LYS A 25 -3.536 1.016 -5.181 1.00 0.00 C ATOM 381 C LYS A 25 -2.575 -0.106 -4.807 1.00 0.00 C ATOM 382 O LYS A 25 -2.544 -0.521 -3.641 1.00 0.00 O ATOM 383 CB LYS A 25 -3.096 2.382 -4.565 1.00 0.00 C ATOM 384 CG LYS A 25 -1.870 3.097 -5.194 1.00 0.00 C ATOM 385 CD LYS A 25 -0.555 2.384 -4.931 1.00 0.00 C ATOM 386 CE LYS A 25 0.664 3.199 -5.386 1.00 0.00 C ATOM 387 NZ LYS A 25 0.688 3.455 -6.844 1.00 0.00 N ATOM 0 H LYS A 25 -5.027 1.064 -3.733 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.546 1.119 -6.266 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.945 3.063 -4.619 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.884 2.220 -3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.020 3.181 -6.270 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.809 4.112 -4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.468 2.173 -3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.558 1.424 -5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.673 4.152 -4.857 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.573 2.669 -5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.535 4.009 -7.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.709 2.550 -7.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.163 3.987 -7.117 1.00 0.00 H new ATOM 401 N PRO A 26 -1.835 -0.652 -5.784 1.00 0.00 N ATOM 402 CA PRO A 26 -0.838 -1.682 -5.524 1.00 0.00 C ATOM 403 C PRO A 26 0.413 -1.100 -4.857 1.00 0.00 C ATOM 404 O PRO A 26 1.136 -0.273 -5.437 1.00 0.00 O ATOM 405 CB PRO A 26 -0.509 -2.237 -6.915 1.00 0.00 C ATOM 406 CG PRO A 26 -0.829 -1.129 -7.861 1.00 0.00 C ATOM 407 CD PRO A 26 -1.940 -0.333 -7.232 1.00 0.00 C ATOM 0 HA PRO A 26 -1.203 -2.446 -4.838 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.540 -2.526 -6.986 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.100 -3.126 -7.135 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.046 -0.503 -8.034 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.136 -1.523 -8.830 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.819 0.735 -7.415 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.912 -0.618 -7.634 1.00 0.00 H new ATOM 415 N LEU A 27 0.648 -1.507 -3.651 1.00 0.00 N ATOM 416 CA LEU A 27 1.778 -1.049 -2.906 1.00 0.00 C ATOM 417 C LEU A 27 2.724 -2.199 -2.690 1.00 0.00 C ATOM 418 O LEU A 27 2.291 -3.364 -2.622 1.00 0.00 O ATOM 419 CB LEU A 27 1.393 -0.414 -1.541 1.00 0.00 C ATOM 420 CG LEU A 27 0.730 -1.323 -0.478 1.00 0.00 C ATOM 421 CD1 LEU A 27 0.868 -0.689 0.879 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.746 -1.519 -0.761 1.00 0.00 C ATOM 0 H LEU A 27 0.057 -2.171 -3.151 1.00 0.00 H new ATOM 0 HA LEU A 27 2.255 -0.261 -3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.297 0.008 -1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.716 0.417 -1.738 1.00 0.00 H new ATOM 0 HG LEU A 27 1.230 -2.291 -0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.401 -1.328 1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.924 -0.563 1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.378 0.285 0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.181 -2.162 0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.250 -0.552 -0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.870 -1.984 -1.739 1.00 0.00 H new ATOM 434 N ALA A 28 3.994 -1.898 -2.621 1.00 0.00 N ATOM 435 CA ALA A 28 4.995 -2.903 -2.369 1.00 0.00 C ATOM 436 C ALA A 28 4.856 -3.381 -0.945 1.00 0.00 C ATOM 437 O ALA A 28 4.466 -2.603 -0.064 1.00 0.00 O ATOM 438 CB ALA A 28 6.390 -2.343 -2.612 1.00 0.00 C ATOM 0 H ALA A 28 4.363 -0.954 -2.737 1.00 0.00 H new ATOM 0 HA ALA A 28 4.850 -3.741 -3.051 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.132 -3.117 -2.416 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.474 -2.013 -3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.564 -1.497 -1.946 1.00 0.00 H new ATOM 444 N LEU A 29 5.166 -4.639 -0.713 1.00 0.00 N ATOM 445 CA LEU A 29 5.057 -5.249 0.622 1.00 0.00 C ATOM 446 C LEU A 29 5.845 -4.458 1.682 1.00 0.00 C ATOM 447 O LEU A 29 5.436 -4.364 2.837 1.00 0.00 O ATOM 448 CB LEU A 29 5.531 -6.711 0.590 1.00 0.00 C ATOM 449 CG LEU A 29 4.804 -7.648 -0.386 1.00 0.00 C ATOM 450 CD1 LEU A 29 5.409 -9.038 -0.340 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.311 -7.704 -0.087 1.00 0.00 C ATOM 0 H LEU A 29 5.501 -5.278 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 29 4.004 -5.222 0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.593 -6.720 0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.433 -7.123 1.594 1.00 0.00 H new ATOM 0 HG LEU A 29 4.930 -7.248 -1.392 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.881 -9.688 -1.038 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.462 -8.986 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.320 -9.441 0.669 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.823 -8.375 -0.794 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.157 -8.071 0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.884 -6.706 -0.180 1.00 0.00 H new ATOM 463 N THR A 30 6.938 -3.873 1.269 1.00 0.00 N ATOM 464 CA THR A 30 7.798 -3.101 2.124 1.00 0.00 C ATOM 465 C THR A 30 7.349 -1.630 2.226 1.00 0.00 C ATOM 466 O THR A 30 7.785 -0.901 3.102 1.00 0.00 O ATOM 467 CB THR A 30 9.205 -3.173 1.539 1.00 0.00 C ATOM 468 OG1 THR A 30 9.079 -3.100 0.102 1.00 0.00 O ATOM 469 CG2 THR A 30 9.891 -4.475 1.927 1.00 0.00 C ATOM 0 H THR A 30 7.263 -3.922 0.303 1.00 0.00 H new ATOM 0 HA THR A 30 7.762 -3.511 3.133 1.00 0.00 H new ATOM 0 HB THR A 30 9.810 -2.353 1.925 1.00 0.00 H new ATOM 0 HG1 THR A 30 9.969 -3.142 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.892 -4.501 1.497 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.960 -4.540 3.013 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.312 -5.318 1.549 1.00 0.00 H new ATOM 477 N ALA A 31 6.437 -1.225 1.365 1.00 0.00 N ATOM 478 CA ALA A 31 6.011 0.168 1.290 1.00 0.00 C ATOM 479 C ALA A 31 4.749 0.411 2.099 1.00 0.00 C ATOM 480 O ALA A 31 4.172 1.516 2.064 1.00 0.00 O ATOM 481 CB ALA A 31 5.799 0.572 -0.150 1.00 0.00 C ATOM 0 H ALA A 31 5.970 -1.842 0.700 1.00 0.00 H new ATOM 0 HA ALA A 31 6.802 0.782 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.481 1.614 -0.193 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.731 0.454 -0.702 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.031 -0.060 -0.596 1.00 0.00 H new ATOM 487 N ILE A 32 4.325 -0.618 2.833 1.00 0.00 N ATOM 488 CA ILE A 32 3.121 -0.561 3.662 1.00 0.00 C ATOM 489 C ILE A 32 3.120 0.654 4.601 1.00 0.00 C ATOM 490 O ILE A 32 2.119 1.366 4.683 1.00 0.00 O ATOM 491 CB ILE A 32 2.879 -1.901 4.447 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.649 -1.813 5.377 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.116 -2.335 5.220 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.332 -1.554 4.660 1.00 0.00 C ATOM 0 H ILE A 32 4.808 -1.516 2.869 1.00 0.00 H new ATOM 0 HA ILE A 32 2.281 -0.435 2.978 1.00 0.00 H new ATOM 0 HB ILE A 32 2.670 -2.666 3.699 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.566 -2.744 5.937 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.815 -1.018 6.104 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.907 -3.265 5.749 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.943 -2.490 4.527 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.386 -1.562 5.939 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.476 -1.508 5.390 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.390 -0.608 4.122 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.137 -2.361 3.954 1.00 0.00 H new ATOM 506 N VAL A 33 4.256 0.924 5.235 1.00 0.00 N ATOM 507 CA VAL A 33 4.370 2.048 6.155 1.00 0.00 C ATOM 508 C VAL A 33 4.079 3.388 5.448 1.00 0.00 C ATOM 509 O VAL A 33 3.244 4.160 5.908 1.00 0.00 O ATOM 510 CB VAL A 33 5.754 2.076 6.891 1.00 0.00 C ATOM 511 CG1 VAL A 33 6.929 2.124 5.916 1.00 0.00 C ATOM 512 CG2 VAL A 33 5.826 3.239 7.878 1.00 0.00 C ATOM 0 H VAL A 33 5.111 0.379 5.128 1.00 0.00 H new ATOM 0 HA VAL A 33 3.609 1.906 6.922 1.00 0.00 H new ATOM 0 HB VAL A 33 5.834 1.142 7.447 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.865 2.142 6.475 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.906 1.243 5.275 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.856 3.022 5.302 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.796 3.235 8.375 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.696 4.179 7.342 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.037 3.134 8.622 1.00 0.00 H new ATOM 522 N ASP A 34 4.699 3.590 4.286 1.00 0.00 N ATOM 523 CA ASP A 34 4.569 4.832 3.511 1.00 0.00 C ATOM 524 C ASP A 34 3.144 5.050 3.070 1.00 0.00 C ATOM 525 O ASP A 34 2.518 6.100 3.375 1.00 0.00 O ATOM 526 CB ASP A 34 5.480 4.794 2.277 1.00 0.00 C ATOM 527 CG ASP A 34 5.330 6.021 1.386 1.00 0.00 C ATOM 528 OD1 ASP A 34 5.937 7.068 1.699 1.00 0.00 O ATOM 529 OD2 ASP A 34 4.624 5.948 0.344 1.00 0.00 O ATOM 0 H ASP A 34 5.308 2.897 3.851 1.00 0.00 H new ATOM 0 HA ASP A 34 4.868 5.656 4.158 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.518 4.712 2.601 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.256 3.900 1.695 1.00 0.00 H new ATOM 534 N HIS A 35 2.603 4.056 2.398 1.00 0.00 N ATOM 535 CA HIS A 35 1.269 4.165 1.884 1.00 0.00 C ATOM 536 C HIS A 35 0.245 4.333 3.006 1.00 0.00 C ATOM 537 O HIS A 35 -0.612 5.186 2.923 1.00 0.00 O ATOM 538 CB HIS A 35 0.897 2.993 0.955 1.00 0.00 C ATOM 539 CG HIS A 35 -0.528 3.072 0.490 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.928 3.800 -0.590 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.641 2.619 1.066 1.00 0.00 C ATOM 542 CE1 HIS A 35 -2.233 3.810 -0.670 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.706 3.099 0.354 1.00 0.00 N ATOM 0 H HIS A 35 3.069 3.171 2.200 1.00 0.00 H new ATOM 0 HA HIS A 35 1.245 5.069 1.275 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.561 2.992 0.090 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.055 2.051 1.480 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.300 4.270 -1.242 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.693 1.986 1.939 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.821 4.305 -1.428 1.00 0.00 H new ATOM 551 N LEU A 36 0.348 3.538 4.050 1.00 0.00 N ATOM 552 CA LEU A 36 -0.621 3.604 5.137 1.00 0.00 C ATOM 553 C LEU A 36 -0.511 4.950 5.869 1.00 0.00 C ATOM 554 O LEU A 36 -1.506 5.491 6.355 1.00 0.00 O ATOM 555 CB LEU A 36 -0.461 2.372 6.065 1.00 0.00 C ATOM 556 CG LEU A 36 -1.454 2.184 7.235 1.00 0.00 C ATOM 557 CD1 LEU A 36 -1.443 0.733 7.676 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.086 3.054 8.433 1.00 0.00 C ATOM 0 H LEU A 36 1.084 2.843 4.174 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.635 3.560 4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.515 1.480 5.441 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.543 2.406 6.487 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.442 2.478 6.881 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.143 0.598 8.501 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.739 0.097 6.842 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.440 0.460 8.003 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.807 2.894 9.234 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.089 2.788 8.784 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.099 4.103 8.138 1.00 0.00 H new ATOM 570 N GLU A 37 0.684 5.501 5.883 1.00 0.00 N ATOM 571 CA GLU A 37 0.936 6.786 6.499 1.00 0.00 C ATOM 572 C GLU A 37 0.422 7.933 5.605 1.00 0.00 C ATOM 573 O GLU A 37 0.043 8.996 6.109 1.00 0.00 O ATOM 574 CB GLU A 37 2.443 6.948 6.743 1.00 0.00 C ATOM 575 CG GLU A 37 2.847 8.161 7.557 1.00 0.00 C ATOM 576 CD GLU A 37 2.254 8.141 8.939 1.00 0.00 C ATOM 577 OE1 GLU A 37 2.647 7.286 9.755 1.00 0.00 O ATOM 578 OE2 GLU A 37 1.370 8.964 9.234 1.00 0.00 O ATOM 0 H GLU A 37 1.509 5.070 5.467 1.00 0.00 H new ATOM 0 HA GLU A 37 0.404 6.830 7.449 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.809 6.055 7.249 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.946 6.996 5.777 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.934 8.202 7.630 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.528 9.066 7.040 1.00 0.00 H new ATOM 585 N ASN A 38 0.363 7.717 4.289 1.00 0.00 N ATOM 586 CA ASN A 38 -0.004 8.776 3.393 1.00 0.00 C ATOM 587 C ASN A 38 -1.463 8.680 3.135 1.00 0.00 C ATOM 588 O ASN A 38 -2.124 9.673 2.821 1.00 0.00 O ATOM 589 CB ASN A 38 0.802 8.673 2.078 1.00 0.00 C ATOM 590 CG ASN A 38 0.753 9.926 1.190 1.00 0.00 C ATOM 591 OD1 ASN A 38 -0.214 10.684 1.176 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.803 10.143 0.442 1.00 0.00 N ATOM 0 H ASN A 38 0.565 6.824 3.840 1.00 0.00 H new ATOM 0 HA ASN A 38 0.225 9.744 3.839 1.00 0.00 H new ATOM 0 HB2 ASN A 38 1.842 8.459 2.322 1.00 0.00 H new ATOM 0 HB3 ASN A 38 0.428 7.824 1.505 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.832 10.957 -0.172 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.593 9.498 0.472 1.00 0.00 H new ATOM 599 N HIS A 39 -2.004 7.501 3.312 1.00 0.00 N ATOM 600 CA HIS A 39 -3.360 7.363 3.026 1.00 0.00 C ATOM 601 C HIS A 39 -4.206 7.865 4.194 1.00 0.00 C ATOM 602 O HIS A 39 -3.773 7.786 5.350 1.00 0.00 O ATOM 603 CB HIS A 39 -3.762 5.963 2.461 1.00 0.00 C ATOM 604 CG HIS A 39 -4.192 4.844 3.432 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.233 4.780 4.776 1.00 0.00 N flip ATOM 606 CD2 HIS A 39 -4.704 3.609 2.977 1.00 0.00 C flip ATOM 607 CE1 HIS A 39 -4.758 3.578 5.125 1.00 0.00 C flip ATOM 608 NE2 HIS A 39 -5.053 2.882 4.052 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.524 6.664 3.643 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.585 8.013 2.181 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.581 6.118 1.759 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.915 5.588 1.886 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -3.923 5.508 5.420 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.799 3.302 1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.911 3.242 6.140 1.00 0.00 H new