USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 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 -149:sc= 1.56 USER MOD Set 1.2: A 23 CYS SG : rot 131:sc= 0.298 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.674 X(o=1,f=1.1) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.155 X(o=1,f=1.2) USER MOD Single : A 16 GLN : amide:sc= -0.297 X(o=-0.3,f=-0.052) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= -0.0741 (180deg=-0.304) USER MOD Single : A 25 LYS NZ :NH3+ -170:sc=-0.00811 (180deg=-0.144) USER MOD Single : A 30 THR OG1 : rot -26:sc= 0.0808 USER MOD Single : A 38 ASN : amide:sc= -0.265 X(o=-0.27,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.499 -8.330 -3.151 1.00 0.00 N ATOM 238 CA GLN A 16 5.148 -8.630 -3.508 1.00 0.00 C ATOM 239 C GLN A 16 4.371 -7.339 -3.557 1.00 0.00 C ATOM 240 O GLN A 16 4.729 -6.353 -2.867 1.00 0.00 O ATOM 241 CB GLN A 16 4.550 -9.601 -2.493 1.00 0.00 C ATOM 242 CG GLN A 16 5.321 -10.916 -2.397 1.00 0.00 C ATOM 243 CD GLN A 16 5.304 -11.688 -3.703 1.00 0.00 C ATOM 244 OE1 GLN A 16 4.434 -12.521 -3.933 1.00 0.00 O ATOM 245 NE2 GLN A 16 6.235 -11.399 -4.569 1.00 0.00 N ATOM 0 HA GLN A 16 5.106 -9.107 -4.487 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.530 -9.126 -1.512 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.516 -9.812 -2.766 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.353 -10.710 -2.112 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.889 -11.531 -1.608 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.943 -10.700 -4.343 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.256 -11.872 -5.473 1.00 0.00 H new ATOM 254 N TYR A 17 3.352 -7.319 -4.360 1.00 0.00 N ATOM 255 CA TYR A 17 2.591 -6.130 -4.579 1.00 0.00 C ATOM 256 C TYR A 17 1.264 -6.230 -3.897 1.00 0.00 C ATOM 257 O TYR A 17 0.430 -7.058 -4.229 1.00 0.00 O ATOM 258 CB TYR A 17 2.483 -5.839 -6.082 1.00 0.00 C ATOM 259 CG TYR A 17 3.863 -5.683 -6.686 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.527 -4.469 -6.628 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.532 -6.773 -7.235 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.809 -4.333 -7.112 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.819 -6.653 -7.707 1.00 0.00 C ATOM 264 CZ TYR A 17 6.453 -5.428 -7.645 1.00 0.00 C ATOM 265 OH TYR A 17 7.748 -5.302 -8.092 1.00 0.00 O ATOM 0 H TYR A 17 3.024 -8.131 -4.884 1.00 0.00 H new ATOM 0 HA TYR A 17 3.102 -5.276 -4.134 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.950 -6.650 -6.579 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.903 -4.930 -6.243 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.030 -3.613 -6.195 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.033 -7.729 -7.292 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.306 -3.375 -7.074 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.329 -7.510 -8.122 1.00 0.00 H new ATOM 0 HH TYR A 17 8.060 -6.164 -8.438 1.00 0.00 H new ATOM 275 N ARG A 18 1.084 -5.385 -2.949 1.00 0.00 N ATOM 276 CA ARG A 18 -0.064 -5.391 -2.115 1.00 0.00 C ATOM 277 C ARG A 18 -1.014 -4.321 -2.569 1.00 0.00 C ATOM 278 O ARG A 18 -0.622 -3.161 -2.727 1.00 0.00 O ATOM 279 CB ARG A 18 0.377 -5.133 -0.658 1.00 0.00 C ATOM 280 CG ARG A 18 -0.754 -5.046 0.368 1.00 0.00 C ATOM 281 CD ARG A 18 -1.600 -6.316 0.414 1.00 0.00 C ATOM 282 NE ARG A 18 -2.659 -6.223 1.428 1.00 0.00 N ATOM 283 CZ ARG A 18 -3.939 -6.608 1.269 1.00 0.00 C ATOM 284 NH1 ARG A 18 -4.336 -7.203 0.139 1.00 0.00 N ATOM 285 NH2 ARG A 18 -4.805 -6.437 2.256 1.00 0.00 N ATOM 0 H ARG A 18 1.751 -4.647 -2.724 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.568 -6.356 -2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.057 -5.930 -0.356 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.943 -4.202 -0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.331 -4.859 1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.393 -4.196 0.129 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.047 -6.492 -0.565 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.961 -7.172 0.631 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.401 -5.832 2.334 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.666 -7.369 -0.612 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.308 -7.491 0.029 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.501 -6.015 3.133 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.776 -6.728 2.139 1.00 0.00 H new ATOM 299 N VAL A 19 -2.230 -4.704 -2.846 1.00 0.00 N ATOM 300 CA VAL A 19 -3.237 -3.737 -3.143 1.00 0.00 C ATOM 301 C VAL A 19 -3.734 -3.161 -1.845 1.00 0.00 C ATOM 302 O VAL A 19 -3.983 -3.893 -0.878 1.00 0.00 O ATOM 303 CB VAL A 19 -4.422 -4.292 -3.996 1.00 0.00 C ATOM 304 CG1 VAL A 19 -3.946 -4.711 -5.369 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.123 -5.454 -3.308 1.00 0.00 C ATOM 0 H VAL A 19 -2.542 -5.675 -2.871 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.782 -2.966 -3.765 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.145 -3.483 -4.103 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.788 -5.094 -5.945 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.516 -3.851 -5.883 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.190 -5.490 -5.270 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.940 -5.809 -3.936 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.412 -6.264 -3.146 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.520 -5.123 -2.348 1.00 0.00 H new ATOM 315 N CYS A 20 -3.762 -1.873 -1.778 1.00 0.00 N ATOM 316 CA CYS A 20 -4.254 -1.208 -0.613 1.00 0.00 C ATOM 317 C CYS A 20 -5.731 -1.489 -0.414 1.00 0.00 C ATOM 318 O CYS A 20 -6.519 -1.365 -1.350 1.00 0.00 O ATOM 319 CB CYS A 20 -4.029 0.275 -0.701 1.00 0.00 C ATOM 320 SG CYS A 20 -4.856 1.188 0.635 1.00 0.00 S ATOM 0 H CYS A 20 -3.447 -1.252 -2.523 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.701 -1.595 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.959 0.479 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.392 0.637 -1.663 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.194 2.369 0.209 1.00 0.00 H new ATOM 325 N GLU A 21 -6.089 -1.857 0.790 1.00 0.00 N ATOM 326 CA GLU A 21 -7.455 -2.156 1.178 1.00 0.00 C ATOM 327 C GLU A 21 -8.399 -0.959 0.915 1.00 0.00 C ATOM 328 O GLU A 21 -9.527 -1.138 0.483 1.00 0.00 O ATOM 329 CB GLU A 21 -7.461 -2.564 2.656 1.00 0.00 C ATOM 330 CG GLU A 21 -8.814 -2.922 3.226 1.00 0.00 C ATOM 331 CD GLU A 21 -8.726 -3.334 4.669 1.00 0.00 C ATOM 332 OE1 GLU A 21 -8.569 -2.461 5.544 1.00 0.00 O ATOM 333 OE2 GLU A 21 -8.828 -4.543 4.967 1.00 0.00 O ATOM 0 H GLU A 21 -5.422 -1.962 1.555 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.832 -2.979 0.571 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.795 -3.418 2.782 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.044 -1.746 3.243 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.484 -2.067 3.133 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.250 -3.734 2.643 1.00 0.00 H new ATOM 340 N LYS A 22 -7.909 0.249 1.135 1.00 0.00 N ATOM 341 CA LYS A 22 -8.722 1.451 0.939 1.00 0.00 C ATOM 342 C LYS A 22 -8.722 1.908 -0.531 1.00 0.00 C ATOM 343 O LYS A 22 -9.766 2.201 -1.109 1.00 0.00 O ATOM 344 CB LYS A 22 -8.182 2.602 1.797 1.00 0.00 C ATOM 345 CG LYS A 22 -9.034 3.866 1.743 1.00 0.00 C ATOM 346 CD LYS A 22 -8.324 5.068 2.356 1.00 0.00 C ATOM 347 CE LYS A 22 -9.221 6.297 2.404 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.457 6.082 3.190 1.00 0.00 N ATOM 0 H LYS A 22 -6.955 0.430 1.449 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.740 1.197 1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.110 2.268 2.832 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.171 2.843 1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.288 4.086 0.706 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.972 3.692 2.271 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.996 4.819 3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.429 5.295 1.776 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.664 7.130 2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.489 6.584 1.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.906 6.999 3.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.113 5.484 2.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.221 5.612 4.087 1.00 0.00 H new ATOM 362 N CYS A 23 -7.548 1.970 -1.117 1.00 0.00 N ATOM 363 CA CYS A 23 -7.394 2.578 -2.435 1.00 0.00 C ATOM 364 C CYS A 23 -7.554 1.585 -3.605 1.00 0.00 C ATOM 365 O CYS A 23 -7.838 1.999 -4.727 1.00 0.00 O ATOM 366 CB CYS A 23 -6.025 3.275 -2.524 1.00 0.00 C ATOM 367 SG CYS A 23 -5.662 4.462 -1.165 1.00 0.00 S ATOM 0 H CYS A 23 -6.684 1.611 -0.710 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.204 3.300 -2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.247 2.512 -2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.966 3.806 -3.474 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.478 4.222 -0.684 1.00 0.00 H new ATOM 372 N GLY A 24 -7.377 0.282 -3.345 1.00 0.00 N ATOM 373 CA GLY A 24 -7.381 -0.717 -4.432 1.00 0.00 C ATOM 374 C GLY A 24 -6.239 -0.443 -5.402 1.00 0.00 C ATOM 375 O GLY A 24 -6.340 -0.662 -6.610 1.00 0.00 O ATOM 0 H GLY A 24 -7.232 -0.103 -2.412 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.281 -1.719 -4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.333 -0.685 -4.962 1.00 0.00 H new ATOM 379 N LYS A 25 -5.163 0.040 -4.838 1.00 0.00 N ATOM 380 CA LYS A 25 -4.003 0.491 -5.559 1.00 0.00 C ATOM 381 C LYS A 25 -2.831 -0.395 -5.115 1.00 0.00 C ATOM 382 O LYS A 25 -2.568 -0.483 -3.909 1.00 0.00 O ATOM 383 CB LYS A 25 -3.785 1.968 -5.137 1.00 0.00 C ATOM 384 CG LYS A 25 -2.909 2.859 -6.027 1.00 0.00 C ATOM 385 CD LYS A 25 -1.439 2.484 -6.039 1.00 0.00 C ATOM 386 CE LYS A 25 -0.630 3.541 -6.784 1.00 0.00 C ATOM 387 NZ LYS A 25 -1.074 3.705 -8.184 1.00 0.00 N ATOM 0 H LYS A 25 -5.068 0.133 -3.827 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.103 0.429 -6.643 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.765 2.439 -5.058 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.350 1.967 -4.138 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.290 2.818 -7.047 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.005 3.892 -5.692 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.072 2.389 -5.017 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.308 1.513 -6.516 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.717 4.495 -6.264 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.424 3.265 -6.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.395 4.303 -8.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.129 2.773 -8.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.012 4.154 -8.200 1.00 0.00 H new ATOM 401 N PRO A 26 -2.173 -1.115 -6.043 1.00 0.00 N ATOM 402 CA PRO A 26 -1.051 -1.992 -5.722 1.00 0.00 C ATOM 403 C PRO A 26 0.285 -1.263 -5.611 1.00 0.00 C ATOM 404 O PRO A 26 0.627 -0.400 -6.443 1.00 0.00 O ATOM 405 CB PRO A 26 -1.003 -2.997 -6.883 1.00 0.00 C ATOM 406 CG PRO A 26 -2.011 -2.527 -7.895 1.00 0.00 C ATOM 407 CD PRO A 26 -2.478 -1.157 -7.474 1.00 0.00 C ATOM 0 HA PRO A 26 -1.201 -2.451 -4.745 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.005 -3.038 -7.320 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.241 -4.003 -6.536 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.566 -2.491 -8.889 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.852 -3.219 -7.947 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.956 -0.370 -8.019 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.543 -1.021 -7.661 1.00 0.00 H new ATOM 415 N LEU A 27 1.020 -1.614 -4.590 1.00 0.00 N ATOM 416 CA LEU A 27 2.339 -1.081 -4.333 1.00 0.00 C ATOM 417 C LEU A 27 3.186 -2.164 -3.687 1.00 0.00 C ATOM 418 O LEU A 27 2.657 -3.205 -3.286 1.00 0.00 O ATOM 419 CB LEU A 27 2.297 0.155 -3.413 1.00 0.00 C ATOM 420 CG LEU A 27 1.719 -0.039 -1.999 1.00 0.00 C ATOM 421 CD1 LEU A 27 2.194 1.068 -1.115 1.00 0.00 C ATOM 422 CD2 LEU A 27 0.195 -0.035 -2.010 1.00 0.00 C ATOM 0 H LEU A 27 0.714 -2.295 -3.895 1.00 0.00 H new ATOM 0 HA LEU A 27 2.769 -0.766 -5.284 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.313 0.536 -3.313 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.714 0.929 -3.913 1.00 0.00 H new ATOM 0 HG LEU A 27 2.060 -1.006 -1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.787 0.934 -0.113 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.283 1.055 -1.069 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.859 2.024 -1.518 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.177 -0.174 -0.995 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.164 0.918 -2.400 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.166 -0.845 -2.643 1.00 0.00 H new ATOM 434 N ALA A 28 4.473 -1.935 -3.578 1.00 0.00 N ATOM 435 CA ALA A 28 5.360 -2.910 -2.986 1.00 0.00 C ATOM 436 C ALA A 28 5.175 -2.946 -1.473 1.00 0.00 C ATOM 437 O ALA A 28 5.083 -1.898 -0.819 1.00 0.00 O ATOM 438 CB ALA A 28 6.806 -2.614 -3.347 1.00 0.00 C ATOM 0 H ALA A 28 4.931 -1.080 -3.892 1.00 0.00 H new ATOM 0 HA ALA A 28 5.109 -3.892 -3.387 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.455 -3.361 -2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.924 -2.644 -4.430 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.077 -1.624 -2.980 1.00 0.00 H new ATOM 444 N LEU A 29 5.144 -4.148 -0.923 1.00 0.00 N ATOM 445 CA LEU A 29 4.933 -4.391 0.528 1.00 0.00 C ATOM 446 C LEU A 29 6.008 -3.713 1.420 1.00 0.00 C ATOM 447 O LEU A 29 5.820 -3.560 2.624 1.00 0.00 O ATOM 448 CB LEU A 29 4.885 -5.916 0.833 1.00 0.00 C ATOM 449 CG LEU A 29 6.225 -6.707 0.881 1.00 0.00 C ATOM 450 CD1 LEU A 29 5.962 -8.181 1.120 1.00 0.00 C ATOM 451 CD2 LEU A 29 7.062 -6.524 -0.376 1.00 0.00 C ATOM 0 H LEU A 29 5.264 -5.005 -1.463 1.00 0.00 H new ATOM 0 HA LEU A 29 3.973 -3.937 0.774 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.389 -6.046 1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.250 -6.385 0.081 1.00 0.00 H new ATOM 0 HG LEU A 29 6.800 -6.299 1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.909 -8.719 1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.441 -8.308 2.069 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.346 -8.576 0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.984 -7.098 -0.286 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.500 -6.874 -1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.303 -5.468 -0.502 1.00 0.00 H new ATOM 463 N THR A 30 7.090 -3.288 0.818 1.00 0.00 N ATOM 464 CA THR A 30 8.194 -2.689 1.534 1.00 0.00 C ATOM 465 C THR A 30 7.921 -1.188 1.812 1.00 0.00 C ATOM 466 O THR A 30 8.649 -0.537 2.564 1.00 0.00 O ATOM 467 CB THR A 30 9.531 -2.897 0.736 1.00 0.00 C ATOM 468 OG1 THR A 30 10.678 -2.480 1.494 1.00 0.00 O ATOM 469 CG2 THR A 30 9.501 -2.147 -0.590 1.00 0.00 C ATOM 0 H THR A 30 7.233 -3.347 -0.190 1.00 0.00 H new ATOM 0 HA THR A 30 8.298 -3.183 2.500 1.00 0.00 H new ATOM 0 HB THR A 30 9.616 -3.966 0.543 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.409 -1.801 2.147 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.439 -2.309 -1.121 1.00 0.00 H new ATOM 0 HG22 THR A 30 8.673 -2.513 -1.197 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.370 -1.081 -0.402 1.00 0.00 H new ATOM 477 N ALA A 31 6.859 -0.656 1.210 1.00 0.00 N ATOM 478 CA ALA A 31 6.493 0.743 1.400 1.00 0.00 C ATOM 479 C ALA A 31 5.018 0.869 1.776 1.00 0.00 C ATOM 480 O ALA A 31 4.479 1.985 1.901 1.00 0.00 O ATOM 481 CB ALA A 31 6.793 1.544 0.135 1.00 0.00 C ATOM 0 H ALA A 31 6.238 -1.173 0.587 1.00 0.00 H new ATOM 0 HA ALA A 31 7.088 1.148 2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.515 2.587 0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.857 1.482 -0.091 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.221 1.136 -0.698 1.00 0.00 H new ATOM 487 N ILE A 32 4.372 -0.280 1.995 1.00 0.00 N ATOM 488 CA ILE A 32 2.930 -0.317 2.252 1.00 0.00 C ATOM 489 C ILE A 32 2.583 0.423 3.556 1.00 0.00 C ATOM 490 O ILE A 32 1.583 1.134 3.620 1.00 0.00 O ATOM 491 CB ILE A 32 2.363 -1.806 2.206 1.00 0.00 C ATOM 492 CG1 ILE A 32 0.804 -1.884 2.023 1.00 0.00 C ATOM 493 CG2 ILE A 32 2.806 -2.633 3.415 1.00 0.00 C ATOM 494 CD1 ILE A 32 -0.054 -1.487 3.217 1.00 0.00 C ATOM 0 H ILE A 32 4.824 -1.195 1.999 1.00 0.00 H new ATOM 0 HA ILE A 32 2.426 0.219 1.448 1.00 0.00 H new ATOM 0 HB ILE A 32 2.805 -2.244 1.311 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.530 -1.247 1.182 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.546 -2.906 1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.395 -3.639 3.338 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.894 -2.687 3.440 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.445 -2.163 4.330 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.108 -1.586 2.957 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.174 -2.138 4.061 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.157 -0.453 3.489 1.00 0.00 H new ATOM 506 N VAL A 33 3.463 0.323 4.546 1.00 0.00 N ATOM 507 CA VAL A 33 3.247 0.962 5.846 1.00 0.00 C ATOM 508 C VAL A 33 3.238 2.490 5.694 1.00 0.00 C ATOM 509 O VAL A 33 2.332 3.164 6.177 1.00 0.00 O ATOM 510 CB VAL A 33 4.330 0.542 6.878 1.00 0.00 C ATOM 511 CG1 VAL A 33 4.005 1.091 8.260 1.00 0.00 C ATOM 512 CG2 VAL A 33 4.470 -0.972 6.924 1.00 0.00 C ATOM 0 H VAL A 33 4.338 -0.196 4.476 1.00 0.00 H new ATOM 0 HA VAL A 33 2.278 0.629 6.218 1.00 0.00 H new ATOM 0 HB VAL A 33 5.282 0.966 6.559 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.778 0.783 8.965 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.964 2.179 8.219 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.040 0.704 8.588 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.233 -1.245 7.653 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.518 -1.417 7.212 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.760 -1.341 5.940 1.00 0.00 H new ATOM 522 N ASP A 34 4.229 3.011 4.965 1.00 0.00 N ATOM 523 CA ASP A 34 4.349 4.460 4.694 1.00 0.00 C ATOM 524 C ASP A 34 3.111 4.959 3.981 1.00 0.00 C ATOM 525 O ASP A 34 2.490 5.998 4.376 1.00 0.00 O ATOM 526 CB ASP A 34 5.588 4.749 3.836 1.00 0.00 C ATOM 527 CG ASP A 34 5.703 6.211 3.454 1.00 0.00 C ATOM 528 OD1 ASP A 34 6.129 7.028 4.295 1.00 0.00 O ATOM 529 OD2 ASP A 34 5.354 6.570 2.314 1.00 0.00 O ATOM 0 H ASP A 34 4.970 2.450 4.545 1.00 0.00 H new ATOM 0 HA ASP A 34 4.452 4.979 5.647 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.482 4.448 4.382 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.548 4.143 2.931 1.00 0.00 H new ATOM 534 N HIS A 35 2.732 4.213 2.945 1.00 0.00 N ATOM 535 CA HIS A 35 1.525 4.501 2.216 1.00 0.00 C ATOM 536 C HIS A 35 0.346 4.546 3.167 1.00 0.00 C ATOM 537 O HIS A 35 -0.299 5.538 3.253 1.00 0.00 O ATOM 538 CB HIS A 35 1.273 3.478 1.070 1.00 0.00 C ATOM 539 CG HIS A 35 -0.105 3.586 0.421 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.364 4.245 -0.745 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.287 3.152 0.863 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.662 4.230 -1.007 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.263 3.566 0.007 1.00 0.00 N ATOM 0 H HIS A 35 3.253 3.406 2.601 1.00 0.00 H new ATOM 0 HA HIS A 35 1.644 5.477 1.747 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.035 3.616 0.302 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.397 2.470 1.465 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.343 4.687 -1.333 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.445 2.566 1.756 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.149 4.665 -1.867 1.00 0.00 H new ATOM 551 N LEU A 36 0.118 3.472 3.906 1.00 0.00 N ATOM 552 CA LEU A 36 -1.057 3.367 4.779 1.00 0.00 C ATOM 553 C LEU A 36 -1.074 4.511 5.805 1.00 0.00 C ATOM 554 O LEU A 36 -2.127 5.055 6.123 1.00 0.00 O ATOM 555 CB LEU A 36 -1.088 1.970 5.446 1.00 0.00 C ATOM 556 CG LEU A 36 -2.405 1.505 6.116 1.00 0.00 C ATOM 557 CD1 LEU A 36 -2.336 0.022 6.381 1.00 0.00 C ATOM 558 CD2 LEU A 36 -2.672 2.222 7.433 1.00 0.00 C ATOM 0 H LEU A 36 0.728 2.655 3.924 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.965 3.469 4.185 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.823 1.234 4.687 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.303 1.945 6.202 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.218 1.745 5.430 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.262 -0.307 6.853 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.199 -0.510 5.439 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.496 -0.191 7.043 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.607 1.860 7.861 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.854 2.025 8.127 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.746 3.295 7.255 1.00 0.00 H new ATOM 570 N GLU A 37 0.088 4.897 6.257 1.00 0.00 N ATOM 571 CA GLU A 37 0.223 5.972 7.200 1.00 0.00 C ATOM 572 C GLU A 37 -0.190 7.336 6.594 1.00 0.00 C ATOM 573 O GLU A 37 -0.827 8.137 7.266 1.00 0.00 O ATOM 574 CB GLU A 37 1.663 6.014 7.731 1.00 0.00 C ATOM 575 CG GLU A 37 1.938 7.075 8.789 1.00 0.00 C ATOM 576 CD GLU A 37 1.051 6.943 9.998 1.00 0.00 C ATOM 577 OE1 GLU A 37 0.967 5.850 10.579 1.00 0.00 O ATOM 578 OE2 GLU A 37 0.452 7.948 10.419 1.00 0.00 O ATOM 0 H GLU A 37 0.973 4.472 5.979 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.459 5.783 8.029 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.907 5.037 8.148 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.337 6.179 6.891 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.980 7.008 9.101 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.800 8.063 8.350 1.00 0.00 H new ATOM 585 N ASN A 38 0.122 7.594 5.323 1.00 0.00 N ATOM 586 CA ASN A 38 -0.156 8.941 4.783 1.00 0.00 C ATOM 587 C ASN A 38 -1.169 8.933 3.630 1.00 0.00 C ATOM 588 O ASN A 38 -1.519 9.982 3.081 1.00 0.00 O ATOM 589 CB ASN A 38 1.194 9.622 4.406 1.00 0.00 C ATOM 590 CG ASN A 38 1.087 11.010 3.771 1.00 0.00 C ATOM 591 OD1 ASN A 38 1.017 12.033 4.467 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.129 11.061 2.464 1.00 0.00 N ATOM 0 H ASN A 38 0.545 6.933 4.672 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.643 9.533 5.558 1.00 0.00 H new ATOM 0 HB2 ASN A 38 1.803 9.702 5.307 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.729 8.968 3.717 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.104 11.963 1.988 1.00 0.00 H new ATOM 0 HD22 ASN A 38 1.187 10.199 1.922 1.00 0.00 H new ATOM 599 N HIS A 39 -1.707 7.781 3.355 1.00 0.00 N ATOM 600 CA HIS A 39 -2.512 7.561 2.162 1.00 0.00 C ATOM 601 C HIS A 39 -3.693 8.483 1.923 1.00 0.00 C ATOM 602 O HIS A 39 -4.670 8.517 2.690 1.00 0.00 O ATOM 603 CB HIS A 39 -2.865 6.111 1.919 1.00 0.00 C ATOM 604 CG HIS A 39 -3.895 5.456 2.793 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.578 4.332 2.366 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.290 5.690 4.057 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.362 3.915 3.373 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.192 4.727 4.391 1.00 0.00 N ATOM 0 H HIS A 39 -1.607 6.956 3.947 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.806 7.869 1.391 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.206 6.024 0.887 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.946 5.530 2.002 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.953 6.496 4.692 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.020 3.059 3.350 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.663 4.648 5.292 1.00 0.00 H new