USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 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= -0.802 K(o=-0.8,f=-1.7) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -133:sc= 1.09 (180deg=-1.2) USER MOD Single : A 26 LYS NZ :NH3+ -114:sc= 0.141 (180deg=-0.179) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.0961 F(o=-0.72,f=-0.096) USER MOD Single : A 31 HIS : no HD1:sc= -0.31 K(o=-0.31,f=-1) USER MOD ----------------------------------------------------------------- ATOM 213 N LEU A 14 4.493 -7.868 -3.248 1.00 0.00 N ATOM 214 CA LEU A 14 3.544 -8.709 -2.433 1.00 0.00 C ATOM 215 C LEU A 14 2.676 -9.589 -3.342 1.00 0.00 C ATOM 216 O LEU A 14 2.478 -9.279 -4.501 1.00 0.00 O ATOM 217 CB LEU A 14 2.605 -7.775 -1.628 1.00 0.00 C ATOM 218 CG LEU A 14 1.790 -6.863 -2.582 1.00 0.00 C ATOM 219 CD1 LEU A 14 0.283 -7.118 -2.447 1.00 0.00 C ATOM 220 CD2 LEU A 14 2.060 -5.370 -2.294 1.00 0.00 C ATOM 0 HA LEU A 14 4.130 -9.344 -1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.926 -8.371 -1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.192 -7.162 -0.944 1.00 0.00 H new ATOM 0 HG LEU A 14 2.111 -7.105 -3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.259 -6.463 -3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.066 -8.158 -2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.030 -6.915 -1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.475 -4.756 -2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.776 -5.140 -1.267 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.120 -5.159 -2.433 1.00 0.00 H new ATOM 232 N ASN A 15 2.103 -10.644 -2.801 1.00 0.00 N ATOM 233 CA ASN A 15 1.179 -11.504 -3.618 1.00 0.00 C ATOM 234 C ASN A 15 -0.182 -10.768 -3.709 1.00 0.00 C ATOM 235 O ASN A 15 -0.752 -10.665 -4.778 1.00 0.00 O ATOM 236 CB ASN A 15 1.027 -12.924 -3.008 1.00 0.00 C ATOM 237 CG ASN A 15 0.440 -12.889 -1.583 1.00 0.00 C ATOM 238 OD1 ASN A 15 -0.762 -12.863 -1.411 1.00 0.00 O ATOM 239 ND2 ASN A 15 1.236 -12.899 -0.551 1.00 0.00 N ATOM 0 H ASN A 15 2.234 -10.945 -1.835 1.00 0.00 H new ATOM 0 HA ASN A 15 1.590 -11.655 -4.616 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.383 -13.525 -3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.001 -13.413 -2.986 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.848 -12.885 0.392 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.247 -12.921 -0.687 1.00 0.00 H new ATOM 246 N SER A 16 -0.641 -10.220 -2.577 1.00 0.00 N ATOM 247 CA SER A 16 -1.919 -9.414 -2.453 1.00 0.00 C ATOM 248 C SER A 16 -2.451 -9.606 -1.043 1.00 0.00 C ATOM 249 O SER A 16 -2.538 -8.655 -0.348 1.00 0.00 O ATOM 250 CB SER A 16 -3.003 -9.782 -3.489 1.00 0.00 C ATOM 251 OG SER A 16 -4.203 -9.063 -3.209 1.00 0.00 O ATOM 0 H SER A 16 -0.145 -10.311 -1.690 1.00 0.00 H new ATOM 0 HA SER A 16 -1.676 -8.371 -2.657 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.653 -9.547 -4.494 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.196 -10.854 -3.462 1.00 0.00 H new ATOM 0 HG SER A 16 -4.887 -9.299 -3.870 1.00 0.00 H new ATOM 257 N MET A 17 -2.730 -10.815 -0.568 1.00 0.00 N ATOM 258 CA MET A 17 -3.158 -10.952 0.890 1.00 0.00 C ATOM 259 C MET A 17 -2.026 -10.378 1.776 1.00 0.00 C ATOM 260 O MET A 17 -2.272 -9.778 2.809 1.00 0.00 O ATOM 261 CB MET A 17 -3.430 -12.420 1.249 1.00 0.00 C ATOM 262 CG MET A 17 -4.903 -12.755 0.993 1.00 0.00 C ATOM 263 SD MET A 17 -5.897 -12.259 2.423 1.00 0.00 S ATOM 264 CE MET A 17 -7.343 -13.290 2.071 1.00 0.00 C ATOM 0 H MET A 17 -2.684 -11.684 -1.100 1.00 0.00 H new ATOM 0 HA MET A 17 -4.084 -10.402 1.056 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.791 -13.073 0.655 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.184 -12.599 2.296 1.00 0.00 H new ATOM 0 HG2 MET A 17 -5.253 -12.240 0.098 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.017 -13.824 0.811 1.00 0.00 H new ATOM 0 HE1 MET A 17 -8.096 -13.137 2.844 1.00 0.00 H new ATOM 0 HE2 MET A 17 -7.758 -13.015 1.101 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.047 -14.339 2.055 1.00 0.00 H new ATOM 274 N GLU A 18 -0.804 -10.489 1.287 1.00 0.00 N ATOM 275 CA GLU A 18 0.411 -9.893 1.942 1.00 0.00 C ATOM 276 C GLU A 18 0.198 -8.384 2.134 1.00 0.00 C ATOM 277 O GLU A 18 0.494 -7.809 3.167 1.00 0.00 O ATOM 278 CB GLU A 18 1.604 -10.035 0.960 1.00 0.00 C ATOM 279 CG GLU A 18 2.737 -10.861 1.569 1.00 0.00 C ATOM 280 CD GLU A 18 3.959 -10.763 0.649 1.00 0.00 C ATOM 281 OE1 GLU A 18 4.039 -11.547 -0.285 1.00 0.00 O ATOM 282 OE2 GLU A 18 4.778 -9.890 0.876 1.00 0.00 O ATOM 0 H GLU A 18 -0.595 -10.991 0.424 1.00 0.00 H new ATOM 0 HA GLU A 18 0.591 -10.392 2.894 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.263 -10.507 0.038 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.976 -9.046 0.693 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.982 -10.492 2.565 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.430 -11.901 1.681 1.00 0.00 H new ATOM 289 N ARG A 19 -0.267 -7.776 1.077 1.00 0.00 N ATOM 290 CA ARG A 19 -0.486 -6.310 0.988 1.00 0.00 C ATOM 291 C ARG A 19 -1.755 -6.036 0.194 1.00 0.00 C ATOM 292 O ARG A 19 -1.756 -5.523 -0.914 1.00 0.00 O ATOM 293 CB ARG A 19 0.695 -5.766 0.264 1.00 0.00 C ATOM 294 CG ARG A 19 1.789 -5.341 1.244 1.00 0.00 C ATOM 295 CD ARG A 19 2.718 -6.537 1.463 1.00 0.00 C ATOM 296 NE ARG A 19 4.146 -6.088 1.469 1.00 0.00 N ATOM 297 CZ ARG A 19 4.834 -6.051 0.353 1.00 0.00 C ATOM 298 NH1 ARG A 19 5.491 -7.114 -0.044 1.00 0.00 N ATOM 299 NH2 ARG A 19 4.856 -4.955 -0.364 1.00 0.00 N ATOM 0 H ARG A 19 -0.517 -8.273 0.222 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.597 -5.852 1.971 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.086 -6.520 -0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.393 -4.912 -0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.347 -4.493 0.848 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.351 -5.021 2.189 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.478 -7.025 2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.564 -7.275 0.676 1.00 0.00 H new ATOM 0 HE ARG A 19 4.586 -5.809 2.346 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.466 -7.967 0.515 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.027 -7.088 -0.912 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.339 -4.132 -0.054 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.390 -4.924 -1.232 1.00 0.00 H new ATOM 313 N VAL A 20 -2.835 -6.396 0.773 1.00 0.00 N ATOM 314 CA VAL A 20 -4.161 -6.172 0.124 1.00 0.00 C ATOM 315 C VAL A 20 -4.631 -4.807 0.599 1.00 0.00 C ATOM 316 O VAL A 20 -5.057 -3.976 -0.177 1.00 0.00 O ATOM 317 CB VAL A 20 -5.130 -7.315 0.486 1.00 0.00 C ATOM 318 CG1 VAL A 20 -5.498 -7.334 1.975 1.00 0.00 C ATOM 319 CG2 VAL A 20 -6.399 -7.225 -0.368 1.00 0.00 C ATOM 0 H VAL A 20 -2.876 -6.847 1.687 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.106 -6.179 -0.965 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.609 -8.249 0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.182 -8.160 2.170 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.595 -7.463 2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.979 -6.393 2.243 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.075 -8.038 -0.102 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.892 -6.270 -0.188 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.134 -7.303 -1.422 1.00 0.00 H new ATOM 329 N GLU A 21 -4.420 -4.569 1.869 1.00 0.00 N ATOM 330 CA GLU A 21 -4.681 -3.211 2.477 1.00 0.00 C ATOM 331 C GLU A 21 -3.816 -2.188 1.684 1.00 0.00 C ATOM 332 O GLU A 21 -4.238 -1.089 1.434 1.00 0.00 O ATOM 333 CB GLU A 21 -4.281 -3.196 3.964 1.00 0.00 C ATOM 334 CG GLU A 21 -5.528 -2.986 4.835 1.00 0.00 C ATOM 335 CD GLU A 21 -6.031 -1.540 4.695 1.00 0.00 C ATOM 336 OE1 GLU A 21 -5.571 -0.698 5.446 1.00 0.00 O ATOM 337 OE2 GLU A 21 -6.867 -1.304 3.837 1.00 0.00 O ATOM 0 H GLU A 21 -4.072 -5.265 2.528 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.741 -2.962 2.419 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.795 -4.135 4.229 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.559 -2.400 4.148 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.311 -3.683 4.537 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.293 -3.198 5.878 1.00 0.00 H new ATOM 344 N TRP A 22 -2.636 -2.624 1.226 1.00 0.00 N ATOM 345 CA TRP A 22 -1.709 -1.808 0.341 1.00 0.00 C ATOM 346 C TRP A 22 -2.520 -1.333 -0.863 1.00 0.00 C ATOM 347 O TRP A 22 -2.662 -0.152 -1.113 1.00 0.00 O ATOM 348 CB TRP A 22 -0.638 -2.819 -0.124 1.00 0.00 C ATOM 349 CG TRP A 22 0.476 -2.297 -1.023 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.778 -2.511 -0.758 1.00 0.00 C ATOM 351 CD2 TRP A 22 0.456 -1.616 -2.337 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.556 -1.938 -1.737 1.00 0.00 N ATOM 353 CE2 TRP A 22 1.798 -1.382 -2.733 1.00 0.00 C ATOM 354 CE3 TRP A 22 -0.554 -1.151 -3.199 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.117 -0.727 -3.920 1.00 0.00 C ATOM 356 CZ3 TRP A 22 -0.235 -0.499 -4.398 1.00 0.00 C ATOM 357 CH2 TRP A 22 1.098 -0.285 -4.756 1.00 0.00 C ATOM 0 H TRP A 22 -2.271 -3.551 1.443 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.270 -0.943 0.839 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -0.178 -3.255 0.763 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -1.145 -3.628 -0.651 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.156 -3.052 0.097 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.576 -1.928 -1.723 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.590 -1.299 -2.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.150 -0.563 -4.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.026 -0.159 -5.050 1.00 0.00 H new ATOM 0 HH2 TRP A 22 1.336 0.222 -5.679 1.00 0.00 H new ATOM 368 N LEU A 23 -3.066 -2.300 -1.578 1.00 0.00 N ATOM 369 CA LEU A 23 -3.931 -2.047 -2.790 1.00 0.00 C ATOM 370 C LEU A 23 -5.095 -1.135 -2.398 1.00 0.00 C ATOM 371 O LEU A 23 -5.430 -0.195 -3.099 1.00 0.00 O ATOM 372 CB LEU A 23 -4.523 -3.388 -3.265 1.00 0.00 C ATOM 373 CG LEU A 23 -3.418 -4.393 -3.581 1.00 0.00 C ATOM 374 CD1 LEU A 23 -3.982 -5.804 -3.426 1.00 0.00 C ATOM 375 CD2 LEU A 23 -2.930 -4.163 -5.009 1.00 0.00 C ATOM 0 H LEU A 23 -2.943 -3.289 -1.363 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.332 -1.585 -3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.179 -3.793 -2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.136 -3.225 -4.152 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.577 -4.268 -2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.203 -6.534 -3.649 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.331 -5.946 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.815 -5.941 -4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.140 -4.877 -5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.759 -4.299 -5.703 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.541 -3.149 -5.102 1.00 0.00 H new ATOM 387 N ARG A 24 -5.699 -1.440 -1.275 1.00 0.00 N ATOM 388 CA ARG A 24 -6.876 -0.637 -0.766 1.00 0.00 C ATOM 389 C ARG A 24 -6.461 0.818 -0.437 1.00 0.00 C ATOM 390 O ARG A 24 -7.123 1.758 -0.852 1.00 0.00 O ATOM 391 CB ARG A 24 -7.453 -1.304 0.493 1.00 0.00 C ATOM 392 CG ARG A 24 -8.985 -1.306 0.418 1.00 0.00 C ATOM 393 CD ARG A 24 -9.578 -1.646 1.790 1.00 0.00 C ATOM 394 NE ARG A 24 -9.628 -3.131 1.964 1.00 0.00 N ATOM 395 CZ ARG A 24 -8.768 -3.736 2.744 1.00 0.00 C ATOM 396 NH1 ARG A 24 -8.946 -3.730 4.042 1.00 0.00 N ATOM 397 NH2 ARG A 24 -7.732 -4.345 2.223 1.00 0.00 N ATOM 0 H ARG A 24 -5.429 -2.220 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.633 -0.609 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.082 -2.325 0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.123 -0.769 1.384 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.342 -0.330 0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.320 -2.033 -0.322 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.974 -1.198 2.579 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.580 -1.226 1.878 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.336 -3.675 1.472 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.754 -3.254 4.444 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.277 -4.201 4.651 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.597 -4.347 1.212 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.060 -4.817 2.828 1.00 0.00 H new ATOM 411 N LYS A 25 -5.380 0.999 0.303 1.00 0.00 N ATOM 412 CA LYS A 25 -4.897 2.373 0.684 1.00 0.00 C ATOM 413 C LYS A 25 -4.414 3.143 -0.547 1.00 0.00 C ATOM 414 O LYS A 25 -4.667 4.325 -0.669 1.00 0.00 O ATOM 415 CB LYS A 25 -3.754 2.255 1.712 1.00 0.00 C ATOM 416 CG LYS A 25 -3.781 3.457 2.671 1.00 0.00 C ATOM 417 CD LYS A 25 -2.826 4.551 2.166 1.00 0.00 C ATOM 418 CE LYS A 25 -3.425 5.946 2.418 1.00 0.00 C ATOM 419 NZ LYS A 25 -4.547 6.221 1.461 1.00 0.00 N ATOM 0 H LYS A 25 -4.805 0.237 0.663 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.729 2.922 1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.855 1.328 2.276 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.794 2.212 1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.794 3.852 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.489 3.141 3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.864 4.465 2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.639 4.416 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.790 6.011 3.443 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.651 6.705 2.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.430 7.170 1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.535 5.513 0.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.455 6.171 1.966 1.00 0.00 H new ATOM 433 N LYS A 26 -3.744 2.473 -1.451 1.00 0.00 N ATOM 434 CA LYS A 26 -3.237 3.135 -2.713 1.00 0.00 C ATOM 435 C LYS A 26 -4.408 3.668 -3.550 1.00 0.00 C ATOM 436 O LYS A 26 -4.310 4.720 -4.161 1.00 0.00 O ATOM 437 CB LYS A 26 -2.381 2.152 -3.526 1.00 0.00 C ATOM 438 CG LYS A 26 -0.896 2.491 -3.323 1.00 0.00 C ATOM 439 CD LYS A 26 -0.434 2.022 -1.930 1.00 0.00 C ATOM 440 CE LYS A 26 0.883 2.707 -1.547 1.00 0.00 C ATOM 441 NZ LYS A 26 0.633 4.137 -1.184 1.00 0.00 N ATOM 0 H LYS A 26 -3.519 1.481 -1.375 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.610 3.982 -2.434 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.580 1.128 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.640 2.213 -4.583 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.296 2.010 -4.095 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.743 3.565 -3.423 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.200 2.251 -1.189 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.303 0.940 -1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.342 2.186 -0.707 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.585 2.652 -2.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.088 4.757 -1.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.391 4.319 -1.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.027 4.330 -0.241 1.00 0.00 H new ATOM 455 N LEU A 27 -5.523 2.981 -3.517 1.00 0.00 N ATOM 456 CA LEU A 27 -6.753 3.456 -4.236 1.00 0.00 C ATOM 457 C LEU A 27 -7.283 4.698 -3.488 1.00 0.00 C ATOM 458 O LEU A 27 -7.626 5.694 -4.097 1.00 0.00 O ATOM 459 CB LEU A 27 -7.826 2.350 -4.237 1.00 0.00 C ATOM 460 CG LEU A 27 -7.934 1.730 -5.638 1.00 0.00 C ATOM 461 CD1 LEU A 27 -6.901 0.606 -5.790 1.00 0.00 C ATOM 462 CD2 LEU A 27 -9.341 1.158 -5.831 1.00 0.00 C ATOM 0 H LEU A 27 -5.638 2.100 -3.017 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.516 3.703 -5.271 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.569 1.581 -3.508 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.789 2.764 -3.938 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.743 2.497 -6.388 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.982 0.170 -6.786 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.899 1.012 -5.652 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.087 -0.163 -5.040 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.421 0.717 -6.825 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.529 0.393 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.076 1.957 -5.728 1.00 0.00 H new ATOM 474 N GLN A 28 -7.304 4.640 -2.159 1.00 0.00 N ATOM 475 CA GLN A 28 -7.762 5.804 -1.324 1.00 0.00 C ATOM 476 C GLN A 28 -6.794 7.003 -1.454 1.00 0.00 C ATOM 477 O GLN A 28 -7.194 8.142 -1.271 1.00 0.00 O ATOM 478 CB GLN A 28 -7.867 5.346 0.149 1.00 0.00 C ATOM 479 CG GLN A 28 -8.427 6.467 1.044 1.00 0.00 C ATOM 480 CD GLN A 28 -9.894 6.755 0.686 1.00 0.00 C ATOM 481 OE1 GLN A 28 -10.175 7.628 -0.245 1.00 0.00 O flip ATOM 482 NE2 GLN A 28 -10.794 6.181 1.260 1.00 0.00 N flip ATOM 0 H GLN A 28 -7.018 3.822 -1.620 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.737 6.137 -1.678 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.511 4.469 0.215 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.883 5.046 0.510 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.352 6.176 2.092 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -7.831 7.372 0.921 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.581 5.498 1.988 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.764 6.380 1.015 1.00 0.00 H new ATOM 491 N ASP A 29 -5.545 6.749 -1.783 1.00 0.00 N ATOM 492 CA ASP A 29 -4.524 7.846 -1.951 1.00 0.00 C ATOM 493 C ASP A 29 -4.944 8.778 -3.092 1.00 0.00 C ATOM 494 O ASP A 29 -5.087 9.974 -2.905 1.00 0.00 O ATOM 495 CB ASP A 29 -3.133 7.247 -2.260 1.00 0.00 C ATOM 496 CG ASP A 29 -2.408 6.847 -0.967 1.00 0.00 C ATOM 497 OD1 ASP A 29 -2.184 7.710 -0.133 1.00 0.00 O ATOM 498 OD2 ASP A 29 -2.075 5.682 -0.839 1.00 0.00 O ATOM 0 H ASP A 29 -5.181 5.810 -1.946 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.467 8.411 -1.021 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.243 6.375 -2.904 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.533 7.974 -2.808 1.00 0.00 H new ATOM 503 N VAL A 30 -5.155 8.216 -4.253 1.00 0.00 N ATOM 504 CA VAL A 30 -5.588 9.025 -5.463 1.00 0.00 C ATOM 505 C VAL A 30 -6.989 9.642 -5.263 1.00 0.00 C ATOM 506 O VAL A 30 -7.302 10.671 -5.840 1.00 0.00 O ATOM 507 CB VAL A 30 -5.565 8.162 -6.752 1.00 0.00 C ATOM 508 CG1 VAL A 30 -4.127 7.728 -7.058 1.00 0.00 C ATOM 509 CG2 VAL A 30 -6.445 6.910 -6.597 1.00 0.00 C ATOM 0 H VAL A 30 -5.048 7.217 -4.430 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.871 9.838 -5.576 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.957 8.766 -7.570 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.115 7.122 -7.964 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.504 8.610 -7.203 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.739 7.143 -6.225 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.410 6.324 -7.516 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.076 6.307 -5.768 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.474 7.211 -6.398 1.00 0.00 H new ATOM 519 N HIS A 31 -7.807 9.031 -4.441 1.00 0.00 N ATOM 520 CA HIS A 31 -9.191 9.562 -4.161 1.00 0.00 C ATOM 521 C HIS A 31 -9.147 10.683 -3.089 1.00 0.00 C ATOM 522 O HIS A 31 -10.097 11.438 -2.959 1.00 0.00 O ATOM 523 CB HIS A 31 -10.099 8.421 -3.658 1.00 0.00 C ATOM 524 CG HIS A 31 -10.238 7.321 -4.693 1.00 0.00 C ATOM 525 ND1 HIS A 31 -9.991 7.510 -6.050 1.00 0.00 N ATOM 526 CD2 HIS A 31 -10.594 6.001 -4.565 1.00 0.00 C ATOM 527 CE1 HIS A 31 -10.197 6.333 -6.668 1.00 0.00 C ATOM 528 NE2 HIS A 31 -10.567 5.381 -5.810 1.00 0.00 N ATOM 0 H HIS A 31 -7.576 8.172 -3.941 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.589 9.974 -5.088 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.687 8.006 -2.738 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -11.084 8.819 -3.415 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.856 5.516 -3.636 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.077 6.178 -7.730 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -10.784 4.407 -6.022 1.00 0.00 H new