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 Set 1.1: A 25 LYS NZ :NH3+ -175:sc= 0.391 (180deg=0.332) USER MOD Set 1.2: A 28 GLN : amide:sc= -0.026 K(o=0.37,f=-3.7!) USER MOD Single : A 15 ASN : amide:sc= -2.27 X(o=-2.3,f=-2.2) 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 26 LYS NZ :NH3+ 147:sc= 0.0627 (180deg=-0.61) USER MOD Single : A 31 HIS : no HE2:sc= 0.181 K(o=0.18,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 213 N LEU A 14 4.741 -7.005 1.453 1.00 0.00 N ATOM 214 CA LEU A 14 3.344 -7.413 1.090 1.00 0.00 C ATOM 215 C LEU A 14 3.140 -8.943 1.104 1.00 0.00 C ATOM 216 O LEU A 14 3.060 -9.525 2.162 1.00 0.00 O ATOM 217 CB LEU A 14 2.949 -6.787 -0.279 1.00 0.00 C ATOM 218 CG LEU A 14 2.601 -5.299 -0.167 1.00 0.00 C ATOM 219 CD1 LEU A 14 2.011 -4.815 -1.516 1.00 0.00 C ATOM 220 CD2 LEU A 14 1.557 -5.030 0.921 1.00 0.00 C ATOM 0 HA LEU A 14 2.676 -7.025 1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.772 -6.912 -0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.095 -7.326 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 14 3.518 -4.768 0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.761 -3.757 -1.445 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.746 -4.962 -2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.111 -5.386 -1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.342 -3.962 0.963 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.642 -5.575 0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.943 -5.361 1.885 1.00 0.00 H new ATOM 232 N ASN A 15 2.999 -9.551 -0.063 1.00 0.00 N ATOM 233 CA ASN A 15 2.723 -11.033 -0.246 1.00 0.00 C ATOM 234 C ASN A 15 1.434 -11.474 0.500 1.00 0.00 C ATOM 235 O ASN A 15 1.385 -11.528 1.716 1.00 0.00 O ATOM 236 CB ASN A 15 3.924 -11.963 0.108 1.00 0.00 C ATOM 237 CG ASN A 15 4.771 -11.464 1.290 1.00 0.00 C ATOM 238 OD1 ASN A 15 5.695 -10.696 1.109 1.00 0.00 O ATOM 239 ND2 ASN A 15 4.497 -11.876 2.501 1.00 0.00 N ATOM 0 H ASN A 15 3.068 -9.050 -0.949 1.00 0.00 H new ATOM 0 HA ASN A 15 2.565 -11.157 -1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.544 -12.958 0.340 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.564 -12.063 -0.769 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.058 -11.553 3.289 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.722 -12.521 2.657 1.00 0.00 H new ATOM 246 N SER A 16 0.393 -11.802 -0.272 1.00 0.00 N ATOM 247 CA SER A 16 -0.950 -12.275 0.273 1.00 0.00 C ATOM 248 C SER A 16 -1.827 -11.076 0.757 1.00 0.00 C ATOM 249 O SER A 16 -1.831 -10.036 0.122 1.00 0.00 O ATOM 250 CB SER A 16 -0.736 -13.324 1.389 1.00 0.00 C ATOM 251 OG SER A 16 -1.888 -14.153 1.485 1.00 0.00 O ATOM 0 H SER A 16 0.424 -11.758 -1.291 1.00 0.00 H new ATOM 0 HA SER A 16 -1.500 -12.755 -0.537 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.144 -13.929 1.171 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.552 -12.826 2.341 1.00 0.00 H new ATOM 0 HG SER A 16 -1.753 -14.820 2.191 1.00 0.00 H new ATOM 257 N MET A 17 -2.593 -11.219 1.853 1.00 0.00 N ATOM 258 CA MET A 17 -3.491 -10.096 2.359 1.00 0.00 C ATOM 259 C MET A 17 -2.702 -8.832 2.767 1.00 0.00 C ATOM 260 O MET A 17 -3.283 -7.765 2.912 1.00 0.00 O ATOM 261 CB MET A 17 -4.317 -10.590 3.552 1.00 0.00 C ATOM 262 CG MET A 17 -5.565 -11.333 3.057 1.00 0.00 C ATOM 263 SD MET A 17 -6.991 -10.215 3.083 1.00 0.00 S ATOM 264 CE MET A 17 -7.602 -10.651 4.730 1.00 0.00 C ATOM 0 H MET A 17 -2.629 -12.070 2.414 1.00 0.00 H new ATOM 0 HA MET A 17 -4.144 -9.816 1.532 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.713 -11.251 4.174 1.00 0.00 H new ATOM 0 HB3 MET A 17 -4.610 -9.746 4.176 1.00 0.00 H new ATOM 0 HG2 MET A 17 -5.401 -11.706 2.046 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.759 -12.200 3.689 1.00 0.00 H new ATOM 0 HE1 MET A 17 -8.495 -10.067 4.953 1.00 0.00 H new ATOM 0 HE2 MET A 17 -7.847 -11.713 4.758 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.833 -10.436 5.472 1.00 0.00 H new ATOM 274 N GLU A 18 -1.398 -8.909 2.865 1.00 0.00 N ATOM 275 CA GLU A 18 -0.595 -7.667 3.131 1.00 0.00 C ATOM 276 C GLU A 18 -0.621 -6.926 1.804 1.00 0.00 C ATOM 277 O GLU A 18 -1.072 -5.796 1.708 1.00 0.00 O ATOM 278 CB GLU A 18 0.875 -7.964 3.493 1.00 0.00 C ATOM 279 CG GLU A 18 0.986 -9.078 4.554 1.00 0.00 C ATOM 280 CD GLU A 18 0.285 -8.654 5.853 1.00 0.00 C ATOM 281 OE1 GLU A 18 0.901 -7.945 6.633 1.00 0.00 O ATOM 282 OE2 GLU A 18 -0.856 -9.046 6.043 1.00 0.00 O ATOM 0 H GLU A 18 -0.855 -9.768 2.774 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.011 -7.117 3.975 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.418 -8.260 2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.348 -7.056 3.867 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.537 -9.996 4.174 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.035 -9.295 4.754 1.00 0.00 H new ATOM 289 N ARG A 19 -0.188 -7.642 0.776 1.00 0.00 N ATOM 290 CA ARG A 19 -0.167 -7.159 -0.651 1.00 0.00 C ATOM 291 C ARG A 19 -1.482 -6.571 -1.089 1.00 0.00 C ATOM 292 O ARG A 19 -1.518 -5.728 -1.979 1.00 0.00 O ATOM 293 CB ARG A 19 0.194 -8.346 -1.571 1.00 0.00 C ATOM 294 CG ARG A 19 0.697 -7.844 -2.929 1.00 0.00 C ATOM 295 CD ARG A 19 -0.400 -8.033 -3.973 1.00 0.00 C ATOM 296 NE ARG A 19 0.008 -7.378 -5.251 1.00 0.00 N ATOM 297 CZ ARG A 19 -0.413 -7.841 -6.397 1.00 0.00 C ATOM 298 NH1 ARG A 19 -1.530 -7.387 -6.912 1.00 0.00 N ATOM 299 NH2 ARG A 19 0.292 -8.747 -7.032 1.00 0.00 N ATOM 0 H ARG A 19 0.169 -8.592 0.882 1.00 0.00 H new ATOM 0 HA ARG A 19 0.576 -6.365 -0.720 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.960 -8.960 -1.098 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.680 -8.981 -1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.973 -6.792 -2.861 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.593 -8.391 -3.223 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.580 -9.095 -4.138 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.335 -7.603 -3.615 1.00 0.00 H new ATOM 0 HE ARG A 19 0.620 -6.563 -5.229 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.067 -6.674 -6.418 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.862 -7.746 -7.807 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.166 -9.087 -6.630 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.034 -9.111 -7.927 1.00 0.00 H new ATOM 313 N VAL A 20 -2.544 -7.012 -0.505 1.00 0.00 N ATOM 314 CA VAL A 20 -3.860 -6.503 -0.916 1.00 0.00 C ATOM 315 C VAL A 20 -4.248 -5.263 -0.134 1.00 0.00 C ATOM 316 O VAL A 20 -4.627 -4.270 -0.717 1.00 0.00 O ATOM 317 CB VAL A 20 -4.912 -7.623 -0.812 1.00 0.00 C ATOM 318 CG1 VAL A 20 -4.487 -8.811 -1.674 1.00 0.00 C ATOM 319 CG2 VAL A 20 -5.099 -8.085 0.616 1.00 0.00 C ATOM 0 H VAL A 20 -2.556 -7.706 0.242 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.807 -6.193 -1.960 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.861 -7.220 -1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.234 -9.601 -1.598 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.399 -8.494 -2.713 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.524 -9.187 -1.327 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.849 -8.875 0.647 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.154 -8.466 1.002 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.430 -7.247 1.229 1.00 0.00 H new ATOM 329 N GLU A 21 -4.096 -5.307 1.155 1.00 0.00 N ATOM 330 CA GLU A 21 -4.369 -4.096 2.028 1.00 0.00 C ATOM 331 C GLU A 21 -3.571 -2.900 1.433 1.00 0.00 C ATOM 332 O GLU A 21 -4.038 -1.785 1.418 1.00 0.00 O ATOM 333 CB GLU A 21 -3.920 -4.377 3.478 1.00 0.00 C ATOM 334 CG GLU A 21 -4.098 -3.129 4.383 1.00 0.00 C ATOM 335 CD GLU A 21 -5.480 -2.466 4.190 1.00 0.00 C ATOM 336 OE1 GLU A 21 -6.483 -3.132 4.401 1.00 0.00 O ATOM 337 OE2 GLU A 21 -5.505 -1.297 3.841 1.00 0.00 O ATOM 0 H GLU A 21 -3.790 -6.135 1.665 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.434 -3.867 2.048 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.498 -5.207 3.884 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.874 -4.684 3.483 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.977 -3.418 5.427 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.314 -2.405 4.160 1.00 0.00 H new ATOM 344 N TRP A 22 -2.398 -3.182 0.876 1.00 0.00 N ATOM 345 CA TRP A 22 -1.557 -2.150 0.186 1.00 0.00 C ATOM 346 C TRP A 22 -2.344 -1.589 -1.005 1.00 0.00 C ATOM 347 O TRP A 22 -2.642 -0.413 -1.059 1.00 0.00 O ATOM 348 CB TRP A 22 -0.316 -2.871 -0.328 1.00 0.00 C ATOM 349 CG TRP A 22 0.802 -1.922 -0.593 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.658 -1.439 0.334 1.00 0.00 C ATOM 351 CD2 TRP A 22 1.211 -1.356 -1.867 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.555 -0.591 -0.289 1.00 0.00 N ATOM 353 CE2 TRP A 22 2.321 -0.510 -1.648 1.00 0.00 C ATOM 354 CE3 TRP A 22 0.722 -1.491 -3.177 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.928 0.181 -2.696 1.00 0.00 C ATOM 356 CZ3 TRP A 22 1.332 -0.799 -4.236 1.00 0.00 C ATOM 357 CH2 TRP A 22 2.431 0.036 -3.995 1.00 0.00 C ATOM 0 H TRP A 22 -1.987 -4.115 0.877 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.290 -1.333 0.857 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.003 -3.614 0.403 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.561 -3.410 -1.243 1.00 0.00 H new ATOM 0 HD1 TRP A 22 1.644 -1.676 1.388 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.298 -0.087 0.195 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -0.127 -2.130 -3.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.775 0.823 -2.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.952 -0.911 -5.241 1.00 0.00 H new ATOM 0 HH2 TRP A 22 2.894 0.568 -4.813 1.00 0.00 H new ATOM 368 N LEU A 23 -2.695 -2.463 -1.939 1.00 0.00 N ATOM 369 CA LEU A 23 -3.496 -2.064 -3.151 1.00 0.00 C ATOM 370 C LEU A 23 -4.822 -1.370 -2.725 1.00 0.00 C ATOM 371 O LEU A 23 -5.312 -0.493 -3.418 1.00 0.00 O ATOM 372 CB LEU A 23 -3.747 -3.335 -4.026 1.00 0.00 C ATOM 373 CG LEU A 23 -5.123 -3.998 -3.782 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.168 -3.415 -4.742 1.00 0.00 C ATOM 375 CD2 LEU A 23 -5.006 -5.509 -4.026 1.00 0.00 C ATOM 0 H LEU A 23 -2.453 -3.453 -1.906 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.943 -1.338 -3.747 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.667 -3.062 -5.078 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.962 -4.064 -3.825 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.433 -3.807 -2.755 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.133 -3.889 -4.561 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.255 -2.341 -4.577 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.860 -3.600 -5.771 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.973 -5.981 -3.855 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.691 -5.688 -5.054 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.270 -5.932 -3.342 1.00 0.00 H new ATOM 387 N ARG A 24 -5.379 -1.751 -1.581 1.00 0.00 N ATOM 388 CA ARG A 24 -6.650 -1.124 -1.082 1.00 0.00 C ATOM 389 C ARG A 24 -6.344 0.254 -0.467 1.00 0.00 C ATOM 390 O ARG A 24 -7.045 1.216 -0.725 1.00 0.00 O ATOM 391 CB ARG A 24 -7.288 -2.034 -0.017 1.00 0.00 C ATOM 392 CG ARG A 24 -8.780 -1.701 0.128 1.00 0.00 C ATOM 393 CD ARG A 24 -9.248 -1.995 1.561 1.00 0.00 C ATOM 394 NE ARG A 24 -9.429 -0.709 2.306 1.00 0.00 N ATOM 395 CZ ARG A 24 -8.487 -0.271 3.102 1.00 0.00 C ATOM 396 NH1 ARG A 24 -8.431 -0.694 4.340 1.00 0.00 N ATOM 397 NH2 ARG A 24 -7.617 0.600 2.659 1.00 0.00 N ATOM 0 H ARG A 24 -4.998 -2.476 -0.973 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.342 -0.999 -1.915 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.165 -3.080 -0.299 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.782 -1.900 0.939 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.952 -0.651 -0.111 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.363 -2.289 -0.581 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.186 -2.550 1.541 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.517 -2.622 2.071 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.289 -0.173 2.193 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.121 -1.363 4.682 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.698 -0.354 4.962 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.675 0.935 1.697 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.881 0.944 3.275 1.00 0.00 H new ATOM 411 N LYS A 25 -5.304 0.341 0.347 1.00 0.00 N ATOM 412 CA LYS A 25 -4.917 1.636 1.003 1.00 0.00 C ATOM 413 C LYS A 25 -4.423 2.653 -0.033 1.00 0.00 C ATOM 414 O LYS A 25 -4.666 3.827 0.114 1.00 0.00 O ATOM 415 CB LYS A 25 -3.828 1.365 2.062 1.00 0.00 C ATOM 416 CG LYS A 25 -3.452 2.652 2.815 1.00 0.00 C ATOM 417 CD LYS A 25 -4.617 3.113 3.705 1.00 0.00 C ATOM 418 CE LYS A 25 -4.621 4.645 3.800 1.00 0.00 C ATOM 419 NZ LYS A 25 -5.510 5.215 2.746 1.00 0.00 N ATOM 0 H LYS A 25 -4.701 -0.447 0.585 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.795 2.063 1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.184 0.617 2.770 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.943 0.951 1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.566 2.478 3.426 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.198 3.437 2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.563 2.762 3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.522 2.678 4.700 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.965 4.956 4.786 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.608 5.028 3.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.444 6.253 2.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.214 4.861 1.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.493 4.929 2.929 1.00 0.00 H new ATOM 433 N LYS A 26 -3.765 2.202 -1.074 1.00 0.00 N ATOM 434 CA LYS A 26 -3.265 3.133 -2.157 1.00 0.00 C ATOM 435 C LYS A 26 -4.453 3.814 -2.844 1.00 0.00 C ATOM 436 O LYS A 26 -4.462 5.019 -3.036 1.00 0.00 O ATOM 437 CB LYS A 26 -2.426 2.352 -3.185 1.00 0.00 C ATOM 438 CG LYS A 26 -0.935 2.674 -2.993 1.00 0.00 C ATOM 439 CD LYS A 26 -0.320 1.709 -1.967 1.00 0.00 C ATOM 440 CE LYS A 26 0.341 2.489 -0.821 1.00 0.00 C ATOM 441 NZ LYS A 26 -0.698 2.965 0.148 1.00 0.00 N ATOM 0 H LYS A 26 -3.546 1.218 -1.229 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.633 3.897 -1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.594 1.282 -3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.737 2.614 -4.196 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.410 2.590 -3.945 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.817 3.703 -2.654 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.093 1.052 -1.569 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.419 1.073 -2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.063 1.854 -0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.892 3.340 -1.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.300 2.971 1.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.998 3.927 -0.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.519 2.327 0.118 1.00 0.00 H new ATOM 455 N LEU A 27 -5.467 3.046 -3.151 1.00 0.00 N ATOM 456 CA LEU A 27 -6.722 3.605 -3.769 1.00 0.00 C ATOM 457 C LEU A 27 -7.446 4.451 -2.699 1.00 0.00 C ATOM 458 O LEU A 27 -7.925 5.535 -2.975 1.00 0.00 O ATOM 459 CB LEU A 27 -7.638 2.446 -4.229 1.00 0.00 C ATOM 460 CG LEU A 27 -7.997 2.562 -5.727 1.00 0.00 C ATOM 461 CD1 LEU A 27 -8.806 3.839 -5.984 1.00 0.00 C ATOM 462 CD2 LEU A 27 -6.722 2.580 -6.586 1.00 0.00 C ATOM 0 H LEU A 27 -5.485 2.037 -2.999 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.477 4.220 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.140 1.494 -4.047 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.552 2.446 -3.635 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.599 1.695 -6.001 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.052 3.907 -7.044 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.726 3.811 -5.399 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.217 4.708 -5.692 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.993 2.662 -7.638 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.105 3.433 -6.303 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.163 1.658 -6.426 1.00 0.00 H new ATOM 474 N GLN A 28 -7.483 3.958 -1.466 1.00 0.00 N ATOM 475 CA GLN A 28 -8.125 4.697 -0.324 1.00 0.00 C ATOM 476 C GLN A 28 -7.324 5.973 0.050 1.00 0.00 C ATOM 477 O GLN A 28 -7.845 6.869 0.689 1.00 0.00 O ATOM 478 CB GLN A 28 -8.198 3.739 0.879 1.00 0.00 C ATOM 479 CG GLN A 28 -9.039 4.337 2.010 1.00 0.00 C ATOM 480 CD GLN A 28 -8.949 3.436 3.245 1.00 0.00 C ATOM 481 OE1 GLN A 28 -7.948 3.436 3.935 1.00 0.00 O ATOM 482 NE2 GLN A 28 -9.951 2.659 3.556 1.00 0.00 N ATOM 0 H GLN A 28 -7.085 3.055 -1.207 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.123 5.022 -0.617 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.629 2.788 0.565 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.192 3.529 1.242 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.684 5.339 2.251 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.077 4.435 1.693 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.792 2.656 2.979 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -9.892 2.055 4.376 1.00 0.00 H new ATOM 491 N ASP A 29 -6.076 6.049 -0.351 1.00 0.00 N ATOM 492 CA ASP A 29 -5.209 7.238 -0.047 1.00 0.00 C ATOM 493 C ASP A 29 -5.625 8.428 -0.913 1.00 0.00 C ATOM 494 O ASP A 29 -5.765 9.540 -0.431 1.00 0.00 O ATOM 495 CB ASP A 29 -3.729 6.890 -0.327 1.00 0.00 C ATOM 496 CG ASP A 29 -3.014 6.430 0.956 1.00 0.00 C ATOM 497 OD1 ASP A 29 -3.076 7.138 1.950 1.00 0.00 O ATOM 498 OD2 ASP A 29 -2.405 5.373 0.919 1.00 0.00 O ATOM 0 H ASP A 29 -5.610 5.319 -0.890 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.329 7.502 1.004 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.674 6.103 -1.080 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.219 7.761 -0.738 1.00 0.00 H new ATOM 503 N VAL A 30 -5.827 8.179 -2.178 1.00 0.00 N ATOM 504 CA VAL A 30 -6.246 9.264 -3.143 1.00 0.00 C ATOM 505 C VAL A 30 -7.799 9.318 -3.281 1.00 0.00 C ATOM 506 O VAL A 30 -8.321 9.859 -4.246 1.00 0.00 O ATOM 507 CB VAL A 30 -5.591 9.018 -4.531 1.00 0.00 C ATOM 508 CG1 VAL A 30 -5.619 10.311 -5.357 1.00 0.00 C ATOM 509 CG2 VAL A 30 -4.125 8.572 -4.373 1.00 0.00 C ATOM 0 H VAL A 30 -5.720 7.257 -2.601 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.908 10.224 -2.752 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.156 8.234 -5.035 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.159 10.132 -6.329 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.652 10.630 -5.498 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.067 11.090 -4.832 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.687 8.406 -5.357 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.563 9.347 -3.852 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.086 7.647 -3.798 1.00 0.00 H new ATOM 519 N HIS A 31 -8.537 8.791 -2.313 1.00 0.00 N ATOM 520 CA HIS A 31 -10.044 8.827 -2.366 1.00 0.00 C ATOM 521 C HIS A 31 -10.598 9.141 -0.964 1.00 0.00 C ATOM 522 O HIS A 31 -11.384 10.059 -0.802 1.00 0.00 O ATOM 523 CB HIS A 31 -10.591 7.471 -2.849 1.00 0.00 C ATOM 524 CG HIS A 31 -10.499 7.390 -4.352 1.00 0.00 C ATOM 525 ND1 HIS A 31 -9.330 7.029 -5.002 1.00 0.00 N ATOM 526 CD2 HIS A 31 -11.418 7.630 -5.341 1.00 0.00 C ATOM 527 CE1 HIS A 31 -9.572 7.065 -6.323 1.00 0.00 C ATOM 528 NE2 HIS A 31 -10.831 7.426 -6.585 1.00 0.00 N ATOM 0 H HIS A 31 -8.153 8.336 -1.485 1.00 0.00 H new ATOM 0 HA HIS A 31 -10.358 9.602 -3.065 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.024 6.658 -2.396 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -11.627 7.352 -2.532 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -8.446 6.781 -4.558 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -12.442 7.932 -5.178 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.838 6.831 -7.080 1.00 0.00 H new