USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 164 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 Single : A 15 ASN : amide:sc= -0.611 X(o=-0.61,f=-1.1) USER MOD Single : A 16 SER OG : rot 62:sc= -0.04 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= 0.0013 (180deg=-0.388) USER MOD Single : A 26 LYS NZ :NH3+ 144:sc= -0.68 (180deg=-2.6!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 213 N LEU A 14 3.324 -4.639 -3.860 1.00 0.00 N ATOM 214 CA LEU A 14 3.115 -6.132 -3.842 1.00 0.00 C ATOM 215 C LEU A 14 1.914 -6.539 -4.712 1.00 0.00 C ATOM 216 O LEU A 14 1.288 -5.702 -5.344 1.00 0.00 O ATOM 217 CB LEU A 14 3.011 -6.693 -2.384 1.00 0.00 C ATOM 218 CG LEU A 14 1.960 -6.028 -1.438 1.00 0.00 C ATOM 219 CD1 LEU A 14 2.406 -4.638 -0.956 1.00 0.00 C ATOM 220 CD2 LEU A 14 0.548 -5.930 -2.047 1.00 0.00 C ATOM 0 HA LEU A 14 4.000 -6.591 -4.283 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.784 -7.757 -2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.991 -6.603 -1.916 1.00 0.00 H new ATOM 0 HG LEU A 14 1.902 -6.702 -0.584 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.642 -4.217 -0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.344 -4.727 -0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.548 -3.983 -1.816 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.125 -5.458 -1.331 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.585 -5.333 -2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.183 -6.930 -2.283 1.00 0.00 H new ATOM 232 N ASN A 15 1.593 -7.826 -4.759 1.00 0.00 N ATOM 233 CA ASN A 15 0.432 -8.293 -5.598 1.00 0.00 C ATOM 234 C ASN A 15 -0.867 -7.842 -4.904 1.00 0.00 C ATOM 235 O ASN A 15 -1.687 -7.178 -5.508 1.00 0.00 O ATOM 236 CB ASN A 15 0.524 -9.841 -5.828 1.00 0.00 C ATOM 237 CG ASN A 15 -0.572 -10.652 -5.096 1.00 0.00 C ATOM 238 OD1 ASN A 15 -1.737 -10.567 -5.429 1.00 0.00 O ATOM 239 ND2 ASN A 15 -0.239 -11.455 -4.122 1.00 0.00 N ATOM 0 H ASN A 15 2.084 -8.564 -4.254 1.00 0.00 H new ATOM 0 HA ASN A 15 0.448 -7.848 -6.593 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.459 -10.044 -6.897 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.502 -10.190 -5.497 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.955 -12.005 -3.647 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.737 -11.532 -3.836 1.00 0.00 H new ATOM 246 N SER A 16 -1.008 -8.178 -3.631 1.00 0.00 N ATOM 247 CA SER A 16 -2.190 -7.790 -2.794 1.00 0.00 C ATOM 248 C SER A 16 -2.087 -8.534 -1.462 1.00 0.00 C ATOM 249 O SER A 16 -1.418 -8.040 -0.633 1.00 0.00 O ATOM 250 CB SER A 16 -3.518 -8.090 -3.522 1.00 0.00 C ATOM 251 OG SER A 16 -3.984 -6.904 -4.150 1.00 0.00 O ATOM 0 H SER A 16 -0.316 -8.730 -3.124 1.00 0.00 H new ATOM 0 HA SER A 16 -2.185 -6.715 -2.612 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.371 -8.875 -4.264 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.261 -8.456 -2.813 1.00 0.00 H new ATOM 0 HG SER A 16 -3.327 -6.605 -4.813 1.00 0.00 H new ATOM 257 N MET A 17 -2.731 -9.683 -1.252 1.00 0.00 N ATOM 258 CA MET A 17 -2.694 -10.439 0.088 1.00 0.00 C ATOM 259 C MET A 17 -1.469 -10.168 0.993 1.00 0.00 C ATOM 260 O MET A 17 -1.641 -9.960 2.182 1.00 0.00 O ATOM 261 CB MET A 17 -2.841 -11.949 -0.158 1.00 0.00 C ATOM 262 CG MET A 17 -3.668 -12.579 0.968 1.00 0.00 C ATOM 263 SD MET A 17 -3.607 -14.385 0.823 1.00 0.00 S ATOM 264 CE MET A 17 -5.336 -14.646 0.354 1.00 0.00 C ATOM 0 H MET A 17 -3.295 -10.144 -1.966 1.00 0.00 H new ATOM 0 HA MET A 17 -3.540 -10.041 0.649 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.324 -12.125 -1.119 1.00 0.00 H new ATOM 0 HB3 MET A 17 -1.858 -12.417 -0.205 1.00 0.00 H new ATOM 0 HG2 MET A 17 -3.279 -12.268 1.938 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.700 -12.233 0.913 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.518 -15.711 0.212 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.988 -14.268 1.142 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.545 -14.116 -0.575 1.00 0.00 H new ATOM 274 N GLU A 18 -0.278 -10.119 0.442 1.00 0.00 N ATOM 275 CA GLU A 18 0.977 -9.786 1.259 1.00 0.00 C ATOM 276 C GLU A 18 0.721 -8.478 2.056 1.00 0.00 C ATOM 277 O GLU A 18 1.036 -8.353 3.225 1.00 0.00 O ATOM 278 CB GLU A 18 2.196 -9.565 0.331 1.00 0.00 C ATOM 279 CG GLU A 18 2.332 -10.706 -0.697 1.00 0.00 C ATOM 280 CD GLU A 18 2.103 -10.151 -2.108 1.00 0.00 C ATOM 281 OE1 GLU A 18 1.053 -9.577 -2.334 1.00 0.00 O ATOM 282 OE2 GLU A 18 2.978 -10.308 -2.941 1.00 0.00 O ATOM 0 H GLU A 18 -0.101 -10.294 -0.547 1.00 0.00 H new ATOM 0 HA GLU A 18 1.189 -10.619 1.930 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.091 -8.614 -0.190 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.105 -9.502 0.930 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.322 -11.156 -0.628 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.608 -11.492 -0.482 1.00 0.00 H new ATOM 289 N ARG A 19 0.095 -7.554 1.382 1.00 0.00 N ATOM 290 CA ARG A 19 -0.323 -6.236 1.919 1.00 0.00 C ATOM 291 C ARG A 19 -1.855 -6.152 1.849 1.00 0.00 C ATOM 292 O ARG A 19 -2.505 -6.179 2.872 1.00 0.00 O ATOM 293 CB ARG A 19 0.435 -5.169 1.178 1.00 0.00 C ATOM 294 CG ARG A 19 0.839 -4.053 2.165 1.00 0.00 C ATOM 295 CD ARG A 19 -0.401 -3.618 2.945 1.00 0.00 C ATOM 296 NE ARG A 19 -0.106 -2.452 3.826 1.00 0.00 N ATOM 297 CZ ARG A 19 -1.066 -1.623 4.146 1.00 0.00 C ATOM 298 NH1 ARG A 19 -1.794 -1.850 5.212 1.00 0.00 N ATOM 299 NH2 ARG A 19 -1.296 -0.573 3.396 1.00 0.00 N ATOM 0 H ARG A 19 -0.160 -7.678 0.402 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.076 -6.091 2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.322 -5.595 0.710 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.181 -4.758 0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.608 -4.413 2.848 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.263 -3.206 1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.198 -3.358 2.249 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.764 -4.450 3.549 1.00 0.00 H new ATOM 0 HE ARG A 19 0.840 -2.301 4.177 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.611 -2.671 5.789 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.543 -1.206 5.465 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.727 -0.405 2.566 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.044 0.076 3.642 1.00 0.00 H new ATOM 313 N VAL A 20 -2.397 -6.157 0.659 1.00 0.00 N ATOM 314 CA VAL A 20 -3.878 -6.179 0.325 1.00 0.00 C ATOM 315 C VAL A 20 -4.598 -4.948 0.843 1.00 0.00 C ATOM 316 O VAL A 20 -5.130 -4.184 0.077 1.00 0.00 O ATOM 317 CB VAL A 20 -4.494 -7.532 0.768 1.00 0.00 C ATOM 318 CG1 VAL A 20 -5.212 -7.486 2.119 1.00 0.00 C ATOM 319 CG2 VAL A 20 -5.465 -8.040 -0.300 1.00 0.00 C ATOM 0 H VAL A 20 -1.820 -6.146 -0.182 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.010 -6.120 -0.755 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.651 -8.212 0.888 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.613 -8.473 2.352 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.508 -7.188 2.895 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.028 -6.765 2.073 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.893 -8.990 0.020 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.264 -7.312 -0.441 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.931 -8.180 -1.240 1.00 0.00 H new ATOM 329 N GLU A 21 -4.458 -4.685 2.101 1.00 0.00 N ATOM 330 CA GLU A 21 -4.943 -3.361 2.680 1.00 0.00 C ATOM 331 C GLU A 21 -4.211 -2.260 1.834 1.00 0.00 C ATOM 332 O GLU A 21 -4.723 -1.193 1.586 1.00 0.00 O ATOM 333 CB GLU A 21 -4.551 -3.242 4.163 1.00 0.00 C ATOM 334 CG GLU A 21 -5.714 -3.705 5.061 1.00 0.00 C ATOM 335 CD GLU A 21 -6.111 -5.153 4.726 1.00 0.00 C ATOM 336 OE1 GLU A 21 -5.405 -6.056 5.145 1.00 0.00 O ATOM 337 OE2 GLU A 21 -7.110 -5.328 4.048 1.00 0.00 O ATOM 0 H GLU A 21 -4.030 -5.317 2.777 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.028 -3.267 2.633 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.666 -3.846 4.362 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.291 -2.209 4.396 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.422 -3.635 6.109 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.571 -3.046 4.924 1.00 0.00 H new ATOM 344 N TRP A 22 -3.043 -2.651 1.308 1.00 0.00 N ATOM 345 CA TRP A 22 -2.194 -1.887 0.358 1.00 0.00 C ATOM 346 C TRP A 22 -3.046 -1.519 -0.860 1.00 0.00 C ATOM 347 O TRP A 22 -3.206 -0.366 -1.194 1.00 0.00 O ATOM 348 CB TRP A 22 -1.102 -2.910 -0.046 1.00 0.00 C ATOM 349 CG TRP A 22 -0.384 -2.572 -1.329 1.00 0.00 C ATOM 350 CD1 TRP A 22 0.708 -1.795 -1.403 1.00 0.00 C ATOM 351 CD2 TRP A 22 -0.657 -3.008 -2.701 1.00 0.00 C ATOM 352 NE1 TRP A 22 1.097 -1.683 -2.720 1.00 0.00 N ATOM 353 CE2 TRP A 22 0.293 -2.411 -3.556 1.00 0.00 C ATOM 354 CE3 TRP A 22 -1.629 -3.838 -3.284 1.00 0.00 C ATOM 355 CZ2 TRP A 22 0.282 -2.623 -4.932 1.00 0.00 C ATOM 356 CZ3 TRP A 22 -1.645 -4.058 -4.668 1.00 0.00 C ATOM 357 CH2 TRP A 22 -0.692 -3.448 -5.492 1.00 0.00 C ATOM 0 H TRP A 22 -2.635 -3.556 1.540 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.777 -0.967 0.768 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -0.371 -2.981 0.759 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -1.561 -3.894 -0.147 1.00 0.00 H new ATOM 0 HD1 TRP A 22 1.203 -1.331 -0.563 1.00 0.00 H new ATOM 0 HE1 TRP A 22 1.890 -1.124 -3.035 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.372 -4.312 -2.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 1.023 -2.152 -5.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -2.397 -4.702 -5.101 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -0.711 -3.616 -6.559 1.00 0.00 H new ATOM 368 N LEU A 23 -3.593 -2.540 -1.495 1.00 0.00 N ATOM 369 CA LEU A 23 -4.486 -2.357 -2.700 1.00 0.00 C ATOM 370 C LEU A 23 -5.713 -1.495 -2.316 1.00 0.00 C ATOM 371 O LEU A 23 -6.236 -0.766 -3.143 1.00 0.00 O ATOM 372 CB LEU A 23 -4.907 -3.754 -3.274 1.00 0.00 C ATOM 373 CG LEU A 23 -6.228 -4.296 -2.674 1.00 0.00 C ATOM 374 CD1 LEU A 23 -7.442 -3.710 -3.412 1.00 0.00 C ATOM 375 CD2 LEU A 23 -6.261 -5.819 -2.809 1.00 0.00 C ATOM 0 H LEU A 23 -3.455 -3.513 -1.223 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.943 -1.831 -3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.014 -3.676 -4.356 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.109 -4.472 -3.083 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.273 -4.005 -1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.359 -4.104 -2.974 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.434 -2.624 -3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.395 -3.986 -4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.190 -6.202 -2.387 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.201 -6.092 -3.862 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.415 -6.250 -2.274 1.00 0.00 H new ATOM 387 N ARG A 24 -6.137 -1.547 -1.059 1.00 0.00 N ATOM 388 CA ARG A 24 -7.300 -0.703 -0.601 1.00 0.00 C ATOM 389 C ARG A 24 -6.815 0.752 -0.435 1.00 0.00 C ATOM 390 O ARG A 24 -7.502 1.688 -0.807 1.00 0.00 O ATOM 391 CB ARG A 24 -7.844 -1.234 0.737 1.00 0.00 C ATOM 392 CG ARG A 24 -8.997 -2.216 0.473 1.00 0.00 C ATOM 393 CD ARG A 24 -8.865 -3.434 1.395 1.00 0.00 C ATOM 394 NE ARG A 24 -7.955 -4.434 0.762 1.00 0.00 N ATOM 395 CZ ARG A 24 -8.340 -5.672 0.597 1.00 0.00 C ATOM 396 NH1 ARG A 24 -8.262 -6.520 1.591 1.00 0.00 N ATOM 397 NH2 ARG A 24 -8.811 -6.054 -0.564 1.00 0.00 N ATOM 0 H ARG A 24 -5.726 -2.138 -0.336 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.102 -0.745 -1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.049 -1.732 1.292 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.193 -0.406 1.354 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.954 -1.722 0.643 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.984 -2.535 -0.569 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.472 -3.130 2.365 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.844 -3.878 1.573 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.025 -4.149 0.456 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.901 -6.215 2.495 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.563 -7.486 1.462 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.876 -5.387 -1.333 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.113 -7.019 -0.699 1.00 0.00 H new ATOM 411 N LYS A 25 -5.613 0.928 0.094 1.00 0.00 N ATOM 412 CA LYS A 25 -5.014 2.288 0.276 1.00 0.00 C ATOM 413 C LYS A 25 -4.341 2.793 -1.021 1.00 0.00 C ATOM 414 O LYS A 25 -3.875 3.909 -1.063 1.00 0.00 O ATOM 415 CB LYS A 25 -3.964 2.206 1.381 1.00 0.00 C ATOM 416 CG LYS A 25 -3.745 3.587 2.002 1.00 0.00 C ATOM 417 CD LYS A 25 -2.871 3.458 3.256 1.00 0.00 C ATOM 418 CE LYS A 25 -1.710 4.471 3.235 1.00 0.00 C ATOM 419 NZ LYS A 25 -2.209 5.861 2.959 1.00 0.00 N ATOM 0 H LYS A 25 -5.017 0.163 0.411 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.809 2.987 0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.286 1.501 2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.026 1.829 0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.267 4.249 1.280 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.704 4.036 2.260 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.481 3.619 4.145 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.472 2.446 3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.189 4.452 4.192 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.986 4.183 2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.532 6.554 3.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.307 5.997 1.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.134 5.995 3.416 1.00 0.00 H new ATOM 433 N LYS A 26 -4.288 1.985 -2.063 1.00 0.00 N ATOM 434 CA LYS A 26 -3.648 2.409 -3.366 1.00 0.00 C ATOM 435 C LYS A 26 -4.343 3.661 -3.901 1.00 0.00 C ATOM 436 O LYS A 26 -3.701 4.644 -4.239 1.00 0.00 O ATOM 437 CB LYS A 26 -3.725 1.269 -4.396 1.00 0.00 C ATOM 438 CG LYS A 26 -2.384 1.154 -5.131 1.00 0.00 C ATOM 439 CD LYS A 26 -1.390 0.345 -4.282 1.00 0.00 C ATOM 440 CE LYS A 26 -0.103 1.153 -4.043 1.00 0.00 C ATOM 441 NZ LYS A 26 -0.251 2.035 -2.838 1.00 0.00 N ATOM 0 H LYS A 26 -4.665 1.037 -2.068 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.597 2.638 -3.187 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.960 0.329 -3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.527 1.461 -5.108 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.529 0.670 -6.097 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.982 2.147 -5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.846 0.085 -3.327 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.150 -0.591 -4.786 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.738 0.474 -3.903 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.120 1.760 -4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.656 2.086 -2.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.534 2.989 -3.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.978 1.641 -2.207 1.00 0.00 H new ATOM 455 N LEU A 27 -5.647 3.633 -3.917 1.00 0.00 N ATOM 456 CA LEU A 27 -6.454 4.833 -4.354 1.00 0.00 C ATOM 457 C LEU A 27 -6.268 5.958 -3.310 1.00 0.00 C ATOM 458 O LEU A 27 -6.156 7.120 -3.665 1.00 0.00 O ATOM 459 CB LEU A 27 -7.956 4.475 -4.500 1.00 0.00 C ATOM 460 CG LEU A 27 -8.523 3.867 -3.195 1.00 0.00 C ATOM 461 CD1 LEU A 27 -9.344 4.916 -2.436 1.00 0.00 C ATOM 462 CD2 LEU A 27 -9.421 2.674 -3.533 1.00 0.00 C ATOM 0 H LEU A 27 -6.205 2.824 -3.644 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.102 5.167 -5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.521 5.370 -4.761 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.085 3.767 -5.319 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.693 3.540 -2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.738 4.476 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.708 5.765 -2.187 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.171 5.253 -3.061 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.820 2.247 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.244 3.006 -4.166 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -8.839 1.919 -4.061 1.00 0.00 H new ATOM 474 N GLN A 28 -6.179 5.601 -2.033 1.00 0.00 N ATOM 475 CA GLN A 28 -5.940 6.605 -0.952 1.00 0.00 C ATOM 476 C GLN A 28 -4.406 6.681 -0.717 1.00 0.00 C ATOM 477 O GLN A 28 -3.915 6.519 0.392 1.00 0.00 O ATOM 478 CB GLN A 28 -6.684 6.144 0.320 1.00 0.00 C ATOM 479 CG GLN A 28 -6.617 7.233 1.401 1.00 0.00 C ATOM 480 CD GLN A 28 -7.972 7.946 1.531 1.00 0.00 C ATOM 481 OE1 GLN A 28 -8.548 8.370 0.548 1.00 0.00 O ATOM 482 NE2 GLN A 28 -8.503 8.107 2.711 1.00 0.00 N ATOM 0 H GLN A 28 -6.265 4.640 -1.703 1.00 0.00 H new ATOM 0 HA GLN A 28 -6.311 7.594 -1.222 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -7.724 5.923 0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.240 5.222 0.695 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -6.340 6.788 2.357 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -5.841 7.956 1.149 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -8.023 7.753 3.539 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -9.398 8.587 2.806 1.00 0.00 H new ATOM 491 N ASP A 29 -3.654 6.909 -1.784 1.00 0.00 N ATOM 492 CA ASP A 29 -2.157 6.983 -1.694 1.00 0.00 C ATOM 493 C ASP A 29 -1.628 8.061 -2.637 1.00 0.00 C ATOM 494 O ASP A 29 -0.873 8.931 -2.236 1.00 0.00 O ATOM 495 CB ASP A 29 -1.541 5.621 -2.080 1.00 0.00 C ATOM 496 CG ASP A 29 -0.684 5.068 -0.936 1.00 0.00 C ATOM 497 OD1 ASP A 29 -1.241 4.748 0.099 1.00 0.00 O ATOM 498 OD2 ASP A 29 0.515 4.962 -1.121 1.00 0.00 O ATOM 0 H ASP A 29 -4.026 7.048 -2.723 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.879 7.232 -0.670 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.334 4.913 -2.321 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.931 5.734 -2.976 1.00 0.00 H new ATOM 503 N VAL A 30 -2.041 8.002 -3.880 1.00 0.00 N ATOM 504 CA VAL A 30 -1.599 9.016 -4.910 1.00 0.00 C ATOM 505 C VAL A 30 -2.671 10.140 -5.027 1.00 0.00 C ATOM 506 O VAL A 30 -2.915 10.683 -6.095 1.00 0.00 O ATOM 507 CB VAL A 30 -1.404 8.316 -6.276 1.00 0.00 C ATOM 508 CG1 VAL A 30 -0.613 9.227 -7.226 1.00 0.00 C ATOM 509 CG2 VAL A 30 -0.629 6.995 -6.108 1.00 0.00 C ATOM 0 H VAL A 30 -2.675 7.287 -4.237 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.652 9.461 -4.604 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.391 8.108 -6.689 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.481 8.726 -8.185 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.159 10.158 -7.376 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.363 9.445 -6.793 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.504 6.520 -7.081 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.350 7.200 -5.676 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.185 6.329 -5.448 1.00 0.00 H new ATOM 519 N HIS A 31 -3.305 10.488 -3.922 1.00 0.00 N ATOM 520 CA HIS A 31 -4.357 11.561 -3.915 1.00 0.00 C ATOM 521 C HIS A 31 -4.618 12.021 -2.468 1.00 0.00 C ATOM 522 O HIS A 31 -4.611 13.205 -2.182 1.00 0.00 O ATOM 523 CB HIS A 31 -5.662 11.012 -4.521 1.00 0.00 C ATOM 524 CG HIS A 31 -6.512 12.153 -5.009 1.00 0.00 C ATOM 525 ND1 HIS A 31 -6.509 12.560 -6.333 1.00 0.00 N ATOM 526 CD2 HIS A 31 -7.387 12.989 -4.361 1.00 0.00 C ATOM 527 CE1 HIS A 31 -7.357 13.600 -6.439 1.00 0.00 C ATOM 528 NE2 HIS A 31 -7.920 13.902 -5.266 1.00 0.00 N ATOM 0 H HIS A 31 -3.132 10.064 -3.011 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.010 12.407 -4.508 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.436 10.336 -5.345 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.206 10.434 -3.774 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.626 12.945 -3.309 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.558 14.126 -7.360 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.595 14.642 -5.075 1.00 0.00 H new