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 -133:sc= 0.229 USER MOD Set 1.2: A 23 CYS SG : rot 150:sc= 0.29 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.602 K(o=-0.56,f=-1.1) USER MOD Set 1.4: A 39 HIS :FLIP no HD1:sc= -0.478 F(o=-1.3,f=-0.56) USER MOD Single : A 16 GLN : amide:sc= -0.73 X(o=-0.73,f=-0.32) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0115) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 38 ASN : amide:sc= -0.213 X(o=-0.21,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.824 -8.090 -3.444 1.00 0.00 N ATOM 238 CA GLN A 16 5.414 -8.392 -3.489 1.00 0.00 C ATOM 239 C GLN A 16 4.559 -7.166 -3.294 1.00 0.00 C ATOM 240 O GLN A 16 4.955 -6.217 -2.604 1.00 0.00 O ATOM 241 CB GLN A 16 5.058 -9.526 -2.535 1.00 0.00 C ATOM 242 CG GLN A 16 5.711 -10.848 -2.929 1.00 0.00 C ATOM 243 CD GLN A 16 5.289 -11.313 -4.321 1.00 0.00 C ATOM 244 OE1 GLN A 16 4.316 -12.034 -4.469 1.00 0.00 O ATOM 245 NE2 GLN A 16 6.003 -10.883 -5.341 1.00 0.00 N ATOM 0 HA GLN A 16 5.188 -8.748 -4.494 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.368 -9.258 -1.525 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.975 -9.652 -2.513 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.795 -10.738 -2.899 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.448 -11.612 -2.198 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.811 -10.281 -5.180 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.748 -11.152 -6.291 1.00 0.00 H new ATOM 254 N TYR A 17 3.404 -7.185 -3.921 1.00 0.00 N ATOM 255 CA TYR A 17 2.503 -6.058 -3.933 1.00 0.00 C ATOM 256 C TYR A 17 1.217 -6.387 -3.226 1.00 0.00 C ATOM 257 O TYR A 17 0.657 -7.476 -3.402 1.00 0.00 O ATOM 258 CB TYR A 17 2.164 -5.640 -5.371 1.00 0.00 C ATOM 259 CG TYR A 17 3.330 -5.173 -6.207 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.203 -6.082 -6.783 1.00 0.00 C ATOM 261 CD2 TYR A 17 3.538 -3.823 -6.448 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.247 -5.666 -7.570 1.00 0.00 C ATOM 263 CE2 TYR A 17 4.586 -3.395 -7.233 1.00 0.00 C ATOM 264 CZ TYR A 17 5.440 -4.322 -7.793 1.00 0.00 C ATOM 265 OH TYR A 17 6.477 -3.905 -8.592 1.00 0.00 O ATOM 0 H TYR A 17 3.062 -7.992 -4.442 1.00 0.00 H new ATOM 0 HA TYR A 17 3.010 -5.241 -3.419 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.694 -6.485 -5.875 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.424 -4.840 -5.333 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.059 -7.138 -6.609 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.868 -3.096 -6.013 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.915 -6.390 -8.013 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.738 -2.340 -7.409 1.00 0.00 H new ATOM 0 HH TYR A 17 6.474 -2.927 -8.648 1.00 0.00 H new ATOM 275 N ARG A 18 0.754 -5.459 -2.460 1.00 0.00 N ATOM 276 CA ARG A 18 -0.501 -5.565 -1.780 1.00 0.00 C ATOM 277 C ARG A 18 -1.411 -4.497 -2.321 1.00 0.00 C ATOM 278 O ARG A 18 -0.978 -3.353 -2.478 1.00 0.00 O ATOM 279 CB ARG A 18 -0.325 -5.345 -0.265 1.00 0.00 C ATOM 280 CG ARG A 18 -1.649 -5.309 0.510 1.00 0.00 C ATOM 281 CD ARG A 18 -1.450 -4.971 1.981 1.00 0.00 C ATOM 282 NE ARG A 18 -0.632 -5.965 2.669 1.00 0.00 N ATOM 283 CZ ARG A 18 -0.458 -6.057 3.994 1.00 0.00 C ATOM 284 NH1 ARG A 18 -1.046 -5.189 4.825 1.00 0.00 N ATOM 285 NH2 ARG A 18 0.294 -7.038 4.483 1.00 0.00 N ATOM 0 H ARG A 18 1.246 -4.583 -2.282 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.915 -6.560 -1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.301 -6.141 0.139 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.207 -4.408 -0.102 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.312 -4.572 0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.143 -6.277 0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.978 -3.992 2.067 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.421 -4.900 2.471 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.150 -6.651 2.089 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.636 -4.445 4.452 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.905 -5.271 5.832 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.730 -7.709 3.851 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.435 -7.119 5.490 1.00 0.00 H new ATOM 299 N VAL A 19 -2.624 -4.839 -2.655 1.00 0.00 N ATOM 300 CA VAL A 19 -3.555 -3.817 -3.015 1.00 0.00 C ATOM 301 C VAL A 19 -4.192 -3.275 -1.763 1.00 0.00 C ATOM 302 O VAL A 19 -4.743 -4.023 -0.948 1.00 0.00 O ATOM 303 CB VAL A 19 -4.648 -4.216 -4.075 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.028 -4.565 -5.409 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.568 -5.333 -3.598 1.00 0.00 C ATOM 0 H VAL A 19 -2.981 -5.794 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.971 -3.054 -3.529 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.271 -3.331 -4.205 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.813 -4.835 -6.115 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.477 -3.705 -5.790 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.346 -5.407 -5.284 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.298 -5.560 -4.375 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.978 -6.224 -3.383 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.087 -5.015 -2.694 1.00 0.00 H new ATOM 315 N CYS A 20 -4.023 -2.006 -1.554 1.00 0.00 N ATOM 316 CA CYS A 20 -4.656 -1.345 -0.449 1.00 0.00 C ATOM 317 C CYS A 20 -6.140 -1.374 -0.703 1.00 0.00 C ATOM 318 O CYS A 20 -6.586 -0.840 -1.693 1.00 0.00 O ATOM 319 CB CYS A 20 -4.171 0.090 -0.339 1.00 0.00 C ATOM 320 SG CYS A 20 -5.003 1.039 0.965 1.00 0.00 S ATOM 0 H CYS A 20 -3.447 -1.400 -2.139 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.413 -1.847 0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.098 0.089 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.324 0.591 -1.295 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.367 2.195 0.495 1.00 0.00 H new ATOM 325 N GLU A 21 -6.869 -2.000 0.179 1.00 0.00 N ATOM 326 CA GLU A 21 -8.302 -2.253 0.028 1.00 0.00 C ATOM 327 C GLU A 21 -9.125 -1.005 -0.311 1.00 0.00 C ATOM 328 O GLU A 21 -9.889 -1.010 -1.282 1.00 0.00 O ATOM 329 CB GLU A 21 -8.812 -2.936 1.277 1.00 0.00 C ATOM 330 CG GLU A 21 -8.155 -4.284 1.503 1.00 0.00 C ATOM 331 CD GLU A 21 -8.327 -4.795 2.902 1.00 0.00 C ATOM 332 OE1 GLU A 21 -9.381 -5.373 3.219 1.00 0.00 O ATOM 333 OE2 GLU A 21 -7.391 -4.653 3.703 1.00 0.00 O ATOM 0 H GLU A 21 -6.486 -2.364 1.051 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.430 -2.906 -0.835 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.629 -2.295 2.140 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.891 -3.068 1.202 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.574 -5.008 0.804 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.091 -4.205 1.280 1.00 0.00 H new ATOM 340 N LYS A 22 -8.950 0.072 0.438 1.00 0.00 N ATOM 341 CA LYS A 22 -9.739 1.274 0.171 1.00 0.00 C ATOM 342 C LYS A 22 -9.289 2.023 -1.080 1.00 0.00 C ATOM 343 O LYS A 22 -10.105 2.596 -1.783 1.00 0.00 O ATOM 344 CB LYS A 22 -9.830 2.227 1.366 1.00 0.00 C ATOM 345 CG LYS A 22 -8.506 2.742 1.910 1.00 0.00 C ATOM 346 CD LYS A 22 -8.716 3.870 2.932 1.00 0.00 C ATOM 347 CE LYS A 22 -9.646 3.465 4.085 1.00 0.00 C ATOM 348 NZ LYS A 22 -9.171 2.280 4.822 1.00 0.00 N ATOM 0 H LYS A 22 -8.291 0.145 1.213 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.744 0.896 -0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.439 3.083 1.077 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.358 1.718 2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.961 1.923 2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.890 3.105 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.750 4.170 3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.132 4.740 2.425 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.742 4.301 4.777 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.641 3.264 3.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.812 2.086 5.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.153 1.459 4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.213 2.458 5.185 1.00 0.00 H new ATOM 362 N CYS A 23 -8.017 2.000 -1.379 1.00 0.00 N ATOM 363 CA CYS A 23 -7.518 2.746 -2.531 1.00 0.00 C ATOM 364 C CYS A 23 -7.559 1.904 -3.821 1.00 0.00 C ATOM 365 O CYS A 23 -7.728 2.431 -4.912 1.00 0.00 O ATOM 366 CB CYS A 23 -6.092 3.262 -2.274 1.00 0.00 C ATOM 367 SG CYS A 23 -5.912 4.329 -0.790 1.00 0.00 S ATOM 0 H CYS A 23 -7.308 1.485 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.180 3.601 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.425 2.406 -2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.761 3.822 -3.149 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.718 4.188 -0.296 1.00 0.00 H new ATOM 372 N GLY A 24 -7.422 0.595 -3.675 1.00 0.00 N ATOM 373 CA GLY A 24 -7.358 -0.329 -4.808 1.00 0.00 C ATOM 374 C GLY A 24 -6.062 -0.167 -5.565 1.00 0.00 C ATOM 375 O GLY A 24 -5.978 -0.424 -6.768 1.00 0.00 O ATOM 0 H GLY A 24 -7.351 0.137 -2.766 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.449 -1.355 -4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.199 -0.149 -5.477 1.00 0.00 H new ATOM 379 N LYS A 25 -5.053 0.254 -4.850 1.00 0.00 N ATOM 380 CA LYS A 25 -3.761 0.502 -5.421 1.00 0.00 C ATOM 381 C LYS A 25 -2.789 -0.568 -4.976 1.00 0.00 C ATOM 382 O LYS A 25 -2.713 -0.861 -3.778 1.00 0.00 O ATOM 383 CB LYS A 25 -3.260 1.871 -4.987 1.00 0.00 C ATOM 384 CG LYS A 25 -1.927 2.242 -5.600 1.00 0.00 C ATOM 385 CD LYS A 25 -1.590 3.666 -5.311 1.00 0.00 C ATOM 386 CE LYS A 25 -0.331 4.087 -6.046 1.00 0.00 C ATOM 387 NZ LYS A 25 -0.018 5.502 -5.820 1.00 0.00 N ATOM 0 H LYS A 25 -5.107 0.435 -3.848 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.840 0.480 -6.508 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.000 2.624 -5.259 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.171 1.890 -3.901 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.146 1.591 -5.206 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.960 2.083 -6.678 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.420 4.307 -5.608 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.451 3.800 -4.238 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.506 3.472 -5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.456 3.908 -7.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.848 5.753 -6.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.806 6.090 -6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.126 5.668 -4.803 1.00 0.00 H new ATOM 401 N PRO A 26 -2.069 -1.191 -5.915 1.00 0.00 N ATOM 402 CA PRO A 26 -1.071 -2.189 -5.597 1.00 0.00 C ATOM 403 C PRO A 26 0.265 -1.541 -5.273 1.00 0.00 C ATOM 404 O PRO A 26 0.878 -0.878 -6.115 1.00 0.00 O ATOM 405 CB PRO A 26 -0.970 -3.020 -6.876 1.00 0.00 C ATOM 406 CG PRO A 26 -1.360 -2.094 -7.983 1.00 0.00 C ATOM 407 CD PRO A 26 -2.175 -0.974 -7.374 1.00 0.00 C ATOM 0 HA PRO A 26 -1.336 -2.783 -4.722 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.042 -3.399 -7.019 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.632 -3.885 -6.836 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.475 -1.697 -8.481 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.940 -2.623 -8.739 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.784 0.002 -7.660 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.212 -1.011 -7.707 1.00 0.00 H new ATOM 415 N LEU A 27 0.690 -1.691 -4.070 1.00 0.00 N ATOM 416 CA LEU A 27 1.935 -1.122 -3.650 1.00 0.00 C ATOM 417 C LEU A 27 2.849 -2.199 -3.146 1.00 0.00 C ATOM 418 O LEU A 27 2.390 -3.246 -2.681 1.00 0.00 O ATOM 419 CB LEU A 27 1.749 -0.043 -2.582 1.00 0.00 C ATOM 420 CG LEU A 27 0.974 -0.446 -1.324 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.418 0.405 -0.192 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.520 -0.242 -1.524 1.00 0.00 C ATOM 0 H LEU A 27 0.192 -2.208 -3.346 1.00 0.00 H new ATOM 0 HA LEU A 27 2.383 -0.641 -4.519 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.735 0.307 -2.277 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.238 0.804 -3.040 1.00 0.00 H new ATOM 0 HG LEU A 27 1.166 -1.499 -1.118 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.872 0.126 0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.486 0.263 -0.027 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.223 1.452 -0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.052 -0.534 -0.618 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.718 0.808 -1.738 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.862 -0.853 -2.359 1.00 0.00 H new ATOM 434 N ALA A 28 4.122 -1.948 -3.232 1.00 0.00 N ATOM 435 CA ALA A 28 5.116 -2.893 -2.829 1.00 0.00 C ATOM 436 C ALA A 28 5.244 -2.919 -1.312 1.00 0.00 C ATOM 437 O ALA A 28 5.100 -1.880 -0.645 1.00 0.00 O ATOM 438 CB ALA A 28 6.436 -2.539 -3.476 1.00 0.00 C ATOM 0 H ALA A 28 4.502 -1.071 -3.588 1.00 0.00 H new ATOM 0 HA ALA A 28 4.819 -3.890 -3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.196 -3.258 -3.170 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.328 -2.564 -4.560 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.737 -1.539 -3.165 1.00 0.00 H new ATOM 444 N LEU A 29 5.529 -4.096 -0.770 1.00 0.00 N ATOM 445 CA LEU A 29 5.670 -4.299 0.680 1.00 0.00 C ATOM 446 C LEU A 29 6.803 -3.466 1.297 1.00 0.00 C ATOM 447 O LEU A 29 6.854 -3.274 2.506 1.00 0.00 O ATOM 448 CB LEU A 29 5.847 -5.782 1.021 1.00 0.00 C ATOM 449 CG LEU A 29 4.679 -6.710 0.659 1.00 0.00 C ATOM 450 CD1 LEU A 29 4.986 -8.140 1.078 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.384 -6.234 1.306 1.00 0.00 C ATOM 0 H LEU A 29 5.671 -4.944 -1.319 1.00 0.00 H new ATOM 0 HA LEU A 29 4.739 -3.946 1.124 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.741 -6.145 0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.031 -5.867 2.092 1.00 0.00 H new ATOM 0 HG LEU A 29 4.549 -6.683 -0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.148 -8.784 0.814 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.884 -8.485 0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.147 -8.177 2.155 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.572 -6.908 1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.501 -6.225 2.390 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.152 -5.228 0.958 1.00 0.00 H new ATOM 463 N THR A 30 7.673 -2.956 0.475 1.00 0.00 N ATOM 464 CA THR A 30 8.752 -2.122 0.917 1.00 0.00 C ATOM 465 C THR A 30 8.242 -0.726 1.340 1.00 0.00 C ATOM 466 O THR A 30 8.869 -0.036 2.155 1.00 0.00 O ATOM 467 CB THR A 30 9.758 -1.999 -0.225 1.00 0.00 C ATOM 468 OG1 THR A 30 9.013 -1.888 -1.449 1.00 0.00 O ATOM 469 CG2 THR A 30 10.665 -3.221 -0.287 1.00 0.00 C ATOM 0 H THR A 30 7.653 -3.109 -0.533 1.00 0.00 H new ATOM 0 HA THR A 30 9.225 -2.571 1.790 1.00 0.00 H new ATOM 0 HB THR A 30 10.389 -1.124 -0.068 1.00 0.00 H new ATOM 0 HG1 THR A 30 9.633 -1.806 -2.203 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.372 -3.108 -1.109 1.00 0.00 H new ATOM 0 HG22 THR A 30 11.212 -3.316 0.651 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.061 -4.114 -0.448 1.00 0.00 H new ATOM 477 N ALA A 31 7.089 -0.333 0.812 1.00 0.00 N ATOM 478 CA ALA A 31 6.519 0.980 1.083 1.00 0.00 C ATOM 479 C ALA A 31 5.124 0.871 1.693 1.00 0.00 C ATOM 480 O ALA A 31 4.440 1.893 1.885 1.00 0.00 O ATOM 481 CB ALA A 31 6.478 1.805 -0.193 1.00 0.00 C ATOM 0 H ALA A 31 6.526 -0.911 0.188 1.00 0.00 H new ATOM 0 HA ALA A 31 7.158 1.480 1.811 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.050 2.785 0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.490 1.927 -0.580 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.865 1.295 -0.936 1.00 0.00 H new ATOM 487 N ILE A 32 4.710 -0.363 2.012 1.00 0.00 N ATOM 488 CA ILE A 32 3.362 -0.640 2.534 1.00 0.00 C ATOM 489 C ILE A 32 3.031 0.242 3.748 1.00 0.00 C ATOM 490 O ILE A 32 1.984 0.895 3.772 1.00 0.00 O ATOM 491 CB ILE A 32 3.139 -2.196 2.806 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.646 -2.592 3.078 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.048 -2.732 3.911 1.00 0.00 C ATOM 494 CD1 ILE A 32 1.062 -2.189 4.426 1.00 0.00 C ATOM 0 H ILE A 32 5.295 -1.193 1.917 1.00 0.00 H new ATOM 0 HA ILE A 32 2.645 -0.367 1.759 1.00 0.00 H new ATOM 0 HB ILE A 32 3.419 -2.676 1.869 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.030 -2.150 2.295 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.558 -3.674 2.980 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.856 -3.795 4.056 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.090 -2.587 3.627 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.847 -2.197 4.839 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.026 -2.521 4.487 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.640 -2.652 5.226 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.102 -1.105 4.531 1.00 0.00 H new ATOM 506 N VAL A 33 3.952 0.323 4.695 1.00 0.00 N ATOM 507 CA VAL A 33 3.732 1.092 5.903 1.00 0.00 C ATOM 508 C VAL A 33 3.650 2.602 5.599 1.00 0.00 C ATOM 509 O VAL A 33 2.801 3.284 6.125 1.00 0.00 O ATOM 510 CB VAL A 33 4.799 0.774 7.004 1.00 0.00 C ATOM 511 CG1 VAL A 33 6.214 1.140 6.564 1.00 0.00 C ATOM 512 CG2 VAL A 33 4.441 1.435 8.333 1.00 0.00 C ATOM 0 H VAL A 33 4.861 -0.137 4.647 1.00 0.00 H new ATOM 0 HA VAL A 33 2.767 0.789 6.309 1.00 0.00 H new ATOM 0 HB VAL A 33 4.785 -0.306 7.153 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.917 0.900 7.362 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.474 0.575 5.669 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.263 2.207 6.346 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.202 1.194 9.076 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.392 2.516 8.200 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.473 1.067 8.673 1.00 0.00 H new ATOM 522 N ASP A 34 4.482 3.069 4.679 1.00 0.00 N ATOM 523 CA ASP A 34 4.529 4.490 4.290 1.00 0.00 C ATOM 524 C ASP A 34 3.190 4.930 3.751 1.00 0.00 C ATOM 525 O ASP A 34 2.584 5.914 4.227 1.00 0.00 O ATOM 526 CB ASP A 34 5.599 4.696 3.222 1.00 0.00 C ATOM 527 CG ASP A 34 5.656 6.110 2.697 1.00 0.00 C ATOM 528 OD1 ASP A 34 6.082 7.010 3.436 1.00 0.00 O ATOM 529 OD2 ASP A 34 5.302 6.333 1.519 1.00 0.00 O ATOM 0 H ASP A 34 5.147 2.482 4.176 1.00 0.00 H new ATOM 0 HA ASP A 34 4.771 5.086 5.170 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.572 4.430 3.636 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.410 4.015 2.392 1.00 0.00 H new ATOM 534 N HIS A 35 2.707 4.176 2.791 1.00 0.00 N ATOM 535 CA HIS A 35 1.417 4.444 2.216 1.00 0.00 C ATOM 536 C HIS A 35 0.339 4.340 3.284 1.00 0.00 C ATOM 537 O HIS A 35 -0.484 5.207 3.395 1.00 0.00 O ATOM 538 CB HIS A 35 1.127 3.502 1.027 1.00 0.00 C ATOM 539 CG HIS A 35 -0.286 3.593 0.484 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.638 4.285 -0.642 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.422 3.096 0.981 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.949 4.226 -0.823 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.462 3.503 0.194 1.00 0.00 N ATOM 0 H HIS A 35 3.192 3.371 2.394 1.00 0.00 H new ATOM 0 HA HIS A 35 1.416 5.461 1.825 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.827 3.727 0.222 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.318 2.475 1.338 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.014 4.775 -1.254 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.505 2.475 1.860 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.504 4.674 -1.634 1.00 0.00 H new ATOM 551 N LEU A 36 0.380 3.289 4.078 1.00 0.00 N ATOM 552 CA LEU A 36 -0.630 3.059 5.104 1.00 0.00 C ATOM 553 C LEU A 36 -0.683 4.261 6.070 1.00 0.00 C ATOM 554 O LEU A 36 -1.762 4.717 6.444 1.00 0.00 O ATOM 555 CB LEU A 36 -0.318 1.726 5.826 1.00 0.00 C ATOM 556 CG LEU A 36 -1.388 1.100 6.752 1.00 0.00 C ATOM 557 CD1 LEU A 36 -0.993 -0.322 7.072 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.540 1.868 8.055 1.00 0.00 C ATOM 0 H LEU A 36 1.105 2.573 4.035 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.620 2.972 4.656 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.074 0.988 5.062 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.582 1.878 6.421 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.342 1.136 6.226 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.743 -0.770 7.724 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.925 -0.897 6.149 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.026 -0.327 7.574 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.302 1.391 8.672 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.590 1.870 8.589 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.837 2.894 7.840 1.00 0.00 H new ATOM 570 N GLU A 37 0.466 4.798 6.395 1.00 0.00 N ATOM 571 CA GLU A 37 0.556 5.926 7.290 1.00 0.00 C ATOM 572 C GLU A 37 0.172 7.259 6.614 1.00 0.00 C ATOM 573 O GLU A 37 -0.318 8.170 7.298 1.00 0.00 O ATOM 574 CB GLU A 37 1.971 6.059 7.869 1.00 0.00 C ATOM 575 CG GLU A 37 2.457 4.871 8.697 1.00 0.00 C ATOM 576 CD GLU A 37 1.583 4.565 9.881 1.00 0.00 C ATOM 577 OE1 GLU A 37 1.709 5.239 10.922 1.00 0.00 O ATOM 578 OE2 GLU A 37 0.777 3.627 9.819 1.00 0.00 O ATOM 0 H GLU A 37 1.366 4.466 6.047 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.160 5.728 8.088 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.668 6.215 7.046 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.007 6.953 8.492 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.509 3.990 8.057 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.470 5.072 9.046 1.00 0.00 H new ATOM 585 N ASN A 38 0.352 7.395 5.295 1.00 0.00 N ATOM 586 CA ASN A 38 0.173 8.709 4.678 1.00 0.00 C ATOM 587 C ASN A 38 -0.957 8.719 3.661 1.00 0.00 C ATOM 588 O ASN A 38 -1.200 9.717 2.991 1.00 0.00 O ATOM 589 CB ASN A 38 1.504 9.155 4.027 1.00 0.00 C ATOM 590 CG ASN A 38 1.523 10.613 3.581 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.904 11.475 4.203 1.00 0.00 O ATOM 592 ND2 ASN A 38 2.223 10.896 2.516 1.00 0.00 N ATOM 0 H ASN A 38 0.611 6.642 4.657 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.107 9.415 5.460 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.315 8.993 4.737 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.704 8.520 3.164 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.268 11.857 2.176 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.724 10.157 2.024 1.00 0.00 H new ATOM 599 N HIS A 39 -1.661 7.627 3.550 1.00 0.00 N ATOM 600 CA HIS A 39 -2.663 7.537 2.517 1.00 0.00 C ATOM 601 C HIS A 39 -3.924 8.380 2.773 1.00 0.00 C ATOM 602 O HIS A 39 -4.207 8.792 3.908 1.00 0.00 O ATOM 603 CB HIS A 39 -3.019 6.098 2.144 1.00 0.00 C ATOM 604 CG HIS A 39 -3.931 5.327 3.081 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.225 5.493 4.383 1.00 0.00 N flip ATOM 606 CD2 HIS A 39 -4.633 4.194 2.663 1.00 0.00 C flip ATOM 607 CE1 HIS A 39 -5.080 4.498 4.734 1.00 0.00 C flip ATOM 608 NE2 HIS A 39 -5.324 3.731 3.706 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.567 6.804 4.145 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.178 7.986 1.650 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.487 6.114 1.160 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.089 5.538 2.046 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.619 3.768 1.671 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.498 4.361 5.721 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.938 2.917 3.701 1.00 0.00 H new