USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.0434 F(o=-1.8!,f=-0.043) USER MOD Single : A 19 GLN : amide:sc= -0.36 X(o=-0.36,f=-0.66) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0156 F(o=-1.1,f=-0.016) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 197 N ALA A 15 -4.682 3.759 1.312 1.00 0.00 N ATOM 198 CA ALA A 15 -3.895 3.030 0.323 1.00 0.00 C ATOM 199 C ALA A 15 -2.924 3.967 -0.378 1.00 0.00 C ATOM 200 O ALA A 15 -1.747 3.654 -0.545 1.00 0.00 O ATOM 201 CB ALA A 15 -4.807 2.352 -0.688 1.00 0.00 C ATOM 0 HA ALA A 15 -3.320 2.260 0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.204 1.813 -1.418 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.464 1.652 -0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.408 3.105 -1.199 1.00 0.00 H new ATOM 207 N SER A 16 -3.433 5.113 -0.800 1.00 0.00 N ATOM 208 CA SER A 16 -2.614 6.113 -1.466 1.00 0.00 C ATOM 209 C SER A 16 -1.535 6.632 -0.521 1.00 0.00 C ATOM 210 O SER A 16 -0.419 6.939 -0.939 1.00 0.00 O ATOM 211 CB SER A 16 -3.482 7.269 -1.966 1.00 0.00 C ATOM 212 OG SER A 16 -2.699 8.242 -2.636 1.00 0.00 O ATOM 0 H SER A 16 -4.413 5.375 -0.693 1.00 0.00 H new ATOM 0 HA SER A 16 -2.130 5.646 -2.324 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.248 6.887 -2.640 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.999 7.730 -1.124 1.00 0.00 H new ATOM 0 HG SER A 16 -3.277 8.969 -2.947 1.00 0.00 H new ATOM 218 N ASN A 17 -1.886 6.724 0.759 1.00 0.00 N ATOM 219 CA ASN A 17 -0.970 7.221 1.781 1.00 0.00 C ATOM 220 C ASN A 17 0.186 6.254 2.014 1.00 0.00 C ATOM 221 O ASN A 17 1.340 6.667 2.098 1.00 0.00 O ATOM 222 CB ASN A 17 -1.728 7.457 3.088 1.00 0.00 C ATOM 223 CG ASN A 17 -2.544 8.737 3.067 1.00 0.00 C ATOM 224 OD1 ASN A 17 -3.148 9.040 1.923 1.00 0.00 O flip ATOM 225 ND2 ASN A 17 -2.641 9.439 4.072 1.00 0.00 N flip ATOM 0 H ASN A 17 -2.805 6.459 1.114 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.551 8.163 1.428 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.390 6.612 3.278 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.017 7.497 3.914 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.161 9.170 4.931 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.202 10.291 4.047 1.00 0.00 H new ATOM 232 N VAL A 18 -0.122 4.970 2.131 1.00 0.00 N ATOM 233 CA VAL A 18 0.909 3.967 2.346 1.00 0.00 C ATOM 234 C VAL A 18 1.801 3.829 1.115 1.00 0.00 C ATOM 235 O VAL A 18 2.996 3.561 1.229 1.00 0.00 O ATOM 236 CB VAL A 18 0.302 2.597 2.705 1.00 0.00 C ATOM 237 CG1 VAL A 18 -0.521 2.697 3.979 1.00 0.00 C ATOM 238 CG2 VAL A 18 -0.542 2.060 1.562 1.00 0.00 C ATOM 0 H VAL A 18 -1.071 4.601 2.081 1.00 0.00 H new ATOM 0 HA VAL A 18 1.514 4.305 3.187 1.00 0.00 H new ATOM 0 HB VAL A 18 1.120 1.897 2.876 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.942 1.720 4.218 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.117 3.027 4.799 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.328 3.415 3.835 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.959 1.092 1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.353 2.757 1.350 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.079 1.945 0.674 1.00 0.00 H new ATOM 248 N GLN A 19 1.207 4.016 -0.063 1.00 0.00 N ATOM 249 CA GLN A 19 1.936 3.912 -1.320 1.00 0.00 C ATOM 250 C GLN A 19 3.140 4.852 -1.356 1.00 0.00 C ATOM 251 O GLN A 19 4.255 4.431 -1.668 1.00 0.00 O ATOM 252 CB GLN A 19 1.005 4.221 -2.492 1.00 0.00 C ATOM 253 CG GLN A 19 1.290 3.380 -3.724 1.00 0.00 C ATOM 254 CD GLN A 19 2.722 3.517 -4.206 1.00 0.00 C ATOM 255 OE1 GLN A 19 3.601 2.759 -3.796 1.00 0.00 O ATOM 256 NE2 GLN A 19 2.963 4.487 -5.079 1.00 0.00 N ATOM 0 H GLN A 19 0.218 4.241 -0.170 1.00 0.00 H new ATOM 0 HA GLN A 19 2.306 2.890 -1.403 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.027 4.058 -2.180 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.097 5.276 -2.751 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.085 2.333 -3.500 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.611 3.674 -4.525 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.204 5.092 -5.392 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.908 4.627 -5.437 1.00 0.00 H new ATOM 265 N LYS A 20 2.914 6.125 -1.036 1.00 0.00 N ATOM 266 CA LYS A 20 3.989 7.111 -1.050 1.00 0.00 C ATOM 267 C LYS A 20 5.032 6.815 0.024 1.00 0.00 C ATOM 268 O LYS A 20 6.189 7.217 -0.098 1.00 0.00 O ATOM 269 CB LYS A 20 3.426 8.535 -0.930 1.00 0.00 C ATOM 270 CG LYS A 20 2.488 8.737 0.241 1.00 0.00 C ATOM 271 CD LYS A 20 3.268 8.832 1.528 1.00 0.00 C ATOM 272 CE LYS A 20 3.613 10.273 1.871 1.00 0.00 C ATOM 273 NZ LYS A 20 4.388 10.370 3.138 1.00 0.00 N ATOM 0 H LYS A 20 2.002 6.494 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 20 4.499 7.042 -2.011 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.257 9.235 -0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.898 8.783 -1.851 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.903 9.645 0.095 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.782 7.909 0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.687 8.394 2.339 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.185 8.249 1.442 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.190 10.712 1.057 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.696 10.855 1.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.604 11.368 3.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.827 9.974 3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.275 9.836 3.044 1.00 0.00 H new ATOM 287 N LYS A 21 4.624 6.119 1.081 1.00 0.00 N ATOM 288 CA LYS A 21 5.539 5.756 2.150 1.00 0.00 C ATOM 289 C LYS A 21 6.517 4.685 1.677 1.00 0.00 C ATOM 290 O LYS A 21 7.660 4.626 2.128 1.00 0.00 O ATOM 291 CB LYS A 21 4.756 5.261 3.361 1.00 0.00 C ATOM 292 CG LYS A 21 4.120 6.381 4.166 1.00 0.00 C ATOM 293 CD LYS A 21 2.930 5.881 4.965 1.00 0.00 C ATOM 294 CE LYS A 21 2.366 6.971 5.863 1.00 0.00 C ATOM 295 NZ LYS A 21 1.202 6.487 6.655 1.00 0.00 N ATOM 0 H LYS A 21 3.666 5.797 1.217 1.00 0.00 H new ATOM 0 HA LYS A 21 6.110 6.639 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.977 4.577 3.026 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.423 4.692 4.008 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.859 6.811 4.842 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.801 7.178 3.494 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.154 5.531 4.284 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.230 5.027 5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.145 7.324 6.539 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.063 7.823 5.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.845 7.258 7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.449 6.174 6.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.497 5.690 7.255 1.00 0.00 H new ATOM 309 N LEU A 22 6.050 3.837 0.764 1.00 0.00 N ATOM 310 CA LEU A 22 6.866 2.761 0.218 1.00 0.00 C ATOM 311 C LEU A 22 7.720 3.267 -0.933 1.00 0.00 C ATOM 312 O LEU A 22 8.682 2.615 -1.339 1.00 0.00 O ATOM 313 CB LEU A 22 5.977 1.611 -0.257 1.00 0.00 C ATOM 314 CG LEU A 22 5.048 1.037 0.809 1.00 0.00 C ATOM 315 CD1 LEU A 22 4.114 0.002 0.203 1.00 0.00 C ATOM 316 CD2 LEU A 22 5.855 0.429 1.947 1.00 0.00 C ATOM 0 H LEU A 22 5.104 3.877 0.386 1.00 0.00 H new ATOM 0 HA LEU A 22 7.525 2.398 1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.374 1.959 -1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.613 0.810 -0.634 1.00 0.00 H new ATOM 0 HG LEU A 22 4.443 1.849 1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.459 -0.396 0.979 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.511 0.468 -0.577 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.701 -0.809 -0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.177 0.024 2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.486 -0.371 1.559 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.481 1.197 2.400 1.00 0.00 H new ATOM 328 N THR A 23 7.362 4.434 -1.461 1.00 0.00 N ATOM 329 CA THR A 23 8.115 5.024 -2.558 1.00 0.00 C ATOM 330 C THR A 23 9.520 5.361 -2.083 1.00 0.00 C ATOM 331 O THR A 23 10.481 5.305 -2.850 1.00 0.00 O ATOM 332 CB THR A 23 7.428 6.289 -3.125 1.00 0.00 C ATOM 333 OG1 THR A 23 7.639 6.361 -4.540 1.00 0.00 O ATOM 334 CG2 THR A 23 7.963 7.558 -2.475 1.00 0.00 C ATOM 0 H THR A 23 6.562 4.984 -1.149 1.00 0.00 H new ATOM 0 HA THR A 23 8.158 4.293 -3.365 1.00 0.00 H new ATOM 0 HB THR A 23 6.363 6.215 -2.905 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.201 7.162 -4.896 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.457 8.425 -2.899 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.781 7.521 -1.401 1.00 0.00 H new ATOM 0 HG23 THR A 23 9.034 7.637 -2.659 1.00 0.00 H new ATOM 342 N ARG A 24 9.628 5.716 -0.804 1.00 0.00 N ATOM 343 CA ARG A 24 10.913 6.039 -0.209 1.00 0.00 C ATOM 344 C ARG A 24 11.785 4.792 -0.189 1.00 0.00 C ATOM 345 O ARG A 24 12.998 4.862 -0.386 1.00 0.00 O ATOM 346 CB ARG A 24 10.731 6.571 1.214 1.00 0.00 C ATOM 347 CG ARG A 24 9.794 7.764 1.310 1.00 0.00 C ATOM 348 CD ARG A 24 9.659 8.249 2.744 1.00 0.00 C ATOM 349 NE ARG A 24 8.701 9.346 2.867 1.00 0.00 N ATOM 350 CZ ARG A 24 8.510 10.037 3.987 1.00 0.00 C ATOM 351 NH1 ARG A 24 9.211 9.751 5.076 1.00 0.00 N ATOM 352 NH2 ARG A 24 7.615 11.016 4.019 1.00 0.00 N ATOM 0 H ARG A 24 8.837 5.786 -0.163 1.00 0.00 H new ATOM 0 HA ARG A 24 11.394 6.814 -0.805 1.00 0.00 H new ATOM 0 HB2 ARG A 24 10.348 5.769 1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.705 6.853 1.613 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.168 8.574 0.684 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.813 7.490 0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.344 7.420 3.378 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.633 8.576 3.108 1.00 0.00 H new ATOM 0 HE ARG A 24 8.148 9.596 2.047 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.900 8.999 5.056 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.062 10.283 5.933 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.073 11.239 3.184 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.469 11.546 4.878 1.00 0.00 H new ATOM 366 N ALA A 25 11.146 3.650 0.053 1.00 0.00 N ATOM 367 CA ALA A 25 11.846 2.372 0.087 1.00 0.00 C ATOM 368 C ALA A 25 12.515 2.095 -1.252 1.00 0.00 C ATOM 369 O ALA A 25 13.638 1.596 -1.306 1.00 0.00 O ATOM 370 CB ALA A 25 10.881 1.250 0.443 1.00 0.00 C ATOM 0 H ALA A 25 10.143 3.585 0.228 1.00 0.00 H new ATOM 0 HA ALA A 25 12.619 2.420 0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.418 0.302 0.465 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.445 1.443 1.423 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.088 1.201 -0.304 1.00 0.00 H new ATOM 376 N GLN A 26 11.810 2.424 -2.331 1.00 0.00 N ATOM 377 CA GLN A 26 12.329 2.224 -3.679 1.00 0.00 C ATOM 378 C GLN A 26 13.603 3.029 -3.894 1.00 0.00 C ATOM 379 O GLN A 26 14.578 2.533 -4.450 1.00 0.00 O ATOM 380 CB GLN A 26 11.280 2.619 -4.718 1.00 0.00 C ATOM 381 CG GLN A 26 10.124 1.637 -4.813 1.00 0.00 C ATOM 382 CD GLN A 26 9.202 1.919 -5.985 1.00 0.00 C ATOM 383 OE1 GLN A 26 9.086 3.189 -6.361 1.00 0.00 O flip ATOM 384 NE2 GLN A 26 8.597 1.006 -6.546 1.00 0.00 N flip ATOM 0 H GLN A 26 10.875 2.831 -2.297 1.00 0.00 H new ATOM 0 HA GLN A 26 12.564 1.166 -3.797 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.889 3.606 -4.471 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.759 2.700 -5.694 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.520 0.626 -4.904 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.548 1.671 -3.888 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.714 0.045 -6.226 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.979 1.211 -7.331 1.00 0.00 H new ATOM 393 N GLU A 27 13.582 4.287 -3.479 1.00 0.00 N ATOM 394 CA GLU A 27 14.749 5.142 -3.621 1.00 0.00 C ATOM 395 C GLU A 27 15.882 4.668 -2.717 1.00 0.00 C ATOM 396 O GLU A 27 17.059 4.851 -3.030 1.00 0.00 O ATOM 397 CB GLU A 27 14.397 6.593 -3.302 1.00 0.00 C ATOM 398 CG GLU A 27 13.199 7.114 -4.078 1.00 0.00 C ATOM 399 CD GLU A 27 12.816 8.527 -3.682 1.00 0.00 C ATOM 400 OE1 GLU A 27 13.407 9.479 -4.234 1.00 0.00 O ATOM 401 OE2 GLU A 27 11.925 8.681 -2.820 1.00 0.00 O ATOM 0 H GLU A 27 12.775 4.735 -3.044 1.00 0.00 H new ATOM 0 HA GLU A 27 15.083 5.083 -4.657 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.195 6.683 -2.235 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.260 7.223 -3.517 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.422 7.088 -5.145 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.349 6.452 -3.914 1.00 0.00 H new ATOM 408 N LYS A 28 15.516 4.057 -1.592 1.00 0.00 N ATOM 409 CA LYS A 28 16.499 3.566 -0.630 1.00 0.00 C ATOM 410 C LYS A 28 17.240 2.338 -1.149 1.00 0.00 C ATOM 411 O LYS A 28 18.457 2.236 -0.998 1.00 0.00 O ATOM 412 CB LYS A 28 15.830 3.232 0.695 1.00 0.00 C ATOM 413 CG LYS A 28 16.810 3.193 1.852 1.00 0.00 C ATOM 414 CD LYS A 28 16.269 2.381 3.010 1.00 0.00 C ATOM 415 CE LYS A 28 15.077 3.061 3.666 1.00 0.00 C ATOM 416 NZ LYS A 28 14.535 2.262 4.798 1.00 0.00 N ATOM 0 H LYS A 28 14.546 3.890 -1.325 1.00 0.00 H new ATOM 0 HA LYS A 28 17.226 4.364 -0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.057 3.972 0.904 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.333 2.266 0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.754 2.765 1.516 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.021 4.209 2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.975 1.393 2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.056 2.233 3.750 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.374 4.046 4.027 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.294 3.216 2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.724 2.760 5.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.227 1.331 4.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.274 2.135 5.519 1.00 0.00 H new ATOM 430 N VAL A 29 16.510 1.406 -1.757 1.00 0.00 N ATOM 431 CA VAL A 29 17.126 0.193 -2.280 1.00 0.00 C ATOM 432 C VAL A 29 18.188 0.525 -3.320 1.00 0.00 C ATOM 433 O VAL A 29 19.175 -0.195 -3.460 1.00 0.00 O ATOM 434 CB VAL A 29 16.094 -0.781 -2.885 1.00 0.00 C ATOM 435 CG1 VAL A 29 15.171 -1.320 -1.801 1.00 0.00 C ATOM 436 CG2 VAL A 29 15.290 -0.115 -3.985 1.00 0.00 C ATOM 0 H VAL A 29 15.502 1.467 -1.898 1.00 0.00 H new ATOM 0 HA VAL A 29 17.594 -0.304 -1.430 1.00 0.00 H new ATOM 0 HB VAL A 29 16.639 -1.616 -3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 29 14.449 -2.005 -2.245 1.00 0.00 H new ATOM 0 HG12 VAL A 29 15.760 -1.849 -1.052 1.00 0.00 H new ATOM 0 HG13 VAL A 29 14.642 -0.492 -1.329 1.00 0.00 H new ATOM 0 HG21 VAL A 29 14.571 -0.826 -4.392 1.00 0.00 H new ATOM 0 HG22 VAL A 29 14.759 0.745 -3.578 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.962 0.216 -4.777 1.00 0.00 H new ATOM 446 N LEU A 30 17.977 1.616 -4.054 1.00 0.00 N ATOM 447 CA LEU A 30 18.934 2.041 -5.068 1.00 0.00 C ATOM 448 C LEU A 30 20.299 2.280 -4.433 1.00 0.00 C ATOM 449 O LEU A 30 21.335 2.044 -5.051 1.00 0.00 O ATOM 450 CB LEU A 30 18.462 3.324 -5.757 1.00 0.00 C ATOM 451 CG LEU A 30 17.064 3.259 -6.367 1.00 0.00 C ATOM 452 CD1 LEU A 30 16.554 4.659 -6.679 1.00 0.00 C ATOM 453 CD2 LEU A 30 17.065 2.400 -7.622 1.00 0.00 C ATOM 0 H LEU A 30 17.157 2.217 -3.965 1.00 0.00 H new ATOM 0 HA LEU A 30 19.012 1.249 -5.813 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.487 4.137 -5.031 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.173 3.577 -6.544 1.00 0.00 H new ATOM 0 HG LEU A 30 16.394 2.801 -5.640 1.00 0.00 H new ATOM 0 HD11 LEU A 30 15.556 4.594 -7.113 1.00 0.00 H new ATOM 0 HD12 LEU A 30 16.513 5.244 -5.760 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.227 5.142 -7.387 1.00 0.00 H new ATOM 0 HD21 LEU A 30 16.059 2.367 -8.041 1.00 0.00 H new ATOM 0 HD22 LEU A 30 17.749 2.827 -8.355 1.00 0.00 H new ATOM 0 HD23 LEU A 30 17.387 1.389 -7.371 1.00 0.00 H new ATOM 465 N GLN A 31 20.284 2.755 -3.191 1.00 0.00 N ATOM 466 CA GLN A 31 21.513 3.027 -2.456 1.00 0.00 C ATOM 467 C GLN A 31 22.297 1.739 -2.224 1.00 0.00 C ATOM 468 O GLN A 31 23.521 1.760 -2.094 1.00 0.00 O ATOM 469 CB GLN A 31 21.191 3.694 -1.117 1.00 0.00 C ATOM 470 CG GLN A 31 20.537 5.060 -1.261 1.00 0.00 C ATOM 471 CD GLN A 31 20.181 5.683 0.075 1.00 0.00 C ATOM 472 OE1 GLN A 31 19.861 4.846 1.057 1.00 0.00 O flip ATOM 473 NE2 GLN A 31 20.191 6.906 0.223 1.00 0.00 N flip ATOM 0 H GLN A 31 19.430 2.960 -2.672 1.00 0.00 H new ATOM 0 HA GLN A 31 22.127 3.704 -3.051 1.00 0.00 H new ATOM 0 HB2 GLN A 31 20.531 3.042 -0.545 1.00 0.00 H new ATOM 0 HB3 GLN A 31 22.111 3.799 -0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 31 21.211 5.726 -1.799 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.634 4.964 -1.864 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.443 7.512 -0.558 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.947 7.312 1.126 1.00 0.00 H new ATOM 482 N LYS A 32 21.580 0.620 -2.173 1.00 0.00 N ATOM 483 CA LYS A 32 22.204 -0.681 -1.964 1.00 0.00 C ATOM 484 C LYS A 32 22.942 -1.128 -3.220 1.00 0.00 C ATOM 485 O LYS A 32 24.076 -1.603 -3.153 1.00 0.00 O ATOM 486 CB LYS A 32 21.149 -1.718 -1.581 1.00 0.00 C ATOM 487 CG LYS A 32 20.347 -1.339 -0.346 1.00 0.00 C ATOM 488 CD LYS A 32 19.256 -2.356 -0.045 1.00 0.00 C ATOM 489 CE LYS A 32 19.839 -3.709 0.333 1.00 0.00 C ATOM 490 NZ LYS A 32 18.786 -4.667 0.767 1.00 0.00 N ATOM 0 H LYS A 32 20.565 0.589 -2.274 1.00 0.00 H new ATOM 0 HA LYS A 32 22.924 -0.591 -1.150 1.00 0.00 H new ATOM 0 HB2 LYS A 32 20.466 -1.857 -2.419 1.00 0.00 H new ATOM 0 HB3 LYS A 32 21.639 -2.676 -1.407 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.016 -1.259 0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 32 19.898 -0.357 -0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 32 18.630 -1.989 0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 32 18.612 -2.468 -0.917 1.00 0.00 H new ATOM 0 HE2 LYS A 32 20.377 -4.123 -0.520 1.00 0.00 H new ATOM 0 HE3 LYS A 32 20.565 -3.580 1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 19.225 -5.576 1.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 18.289 -4.284 1.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 18.107 -4.811 -0.008 1.00 0.00 H new ATOM 504 N LEU A 33 22.288 -0.971 -4.367 1.00 0.00 N ATOM 505 CA LEU A 33 22.876 -1.351 -5.645 1.00 0.00 C ATOM 506 C LEU A 33 23.827 -0.267 -6.139 1.00 0.00 C ATOM 507 O LEU A 33 25.041 -0.461 -6.187 1.00 0.00 O ATOM 508 CB LEU A 33 21.778 -1.581 -6.687 1.00 0.00 C ATOM 509 CG LEU A 33 20.497 -2.226 -6.158 1.00 0.00 C ATOM 510 CD1 LEU A 33 19.462 -2.337 -7.265 1.00 0.00 C ATOM 511 CD2 LEU A 33 20.790 -3.595 -5.560 1.00 0.00 C ATOM 0 H LEU A 33 21.348 -0.582 -4.436 1.00 0.00 H new ATOM 0 HA LEU A 33 23.435 -2.276 -5.501 1.00 0.00 H new ATOM 0 HB2 LEU A 33 21.522 -0.622 -7.138 1.00 0.00 H new ATOM 0 HB3 LEU A 33 22.180 -2.210 -7.481 1.00 0.00 H new ATOM 0 HG LEU A 33 20.093 -1.590 -5.370 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.556 -2.798 -6.871 1.00 0.00 H new ATOM 0 HD12 LEU A 33 19.227 -1.343 -7.645 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.859 -2.950 -8.074 1.00 0.00 H new ATOM 0 HD21 LEU A 33 19.865 -4.036 -5.190 1.00 0.00 H new ATOM 0 HD22 LEU A 33 21.219 -4.242 -6.325 1.00 0.00 H new ATOM 0 HD23 LEU A 33 21.496 -3.489 -4.737 1.00 0.00 H new ATOM 523 N TYR A 34 23.255 0.876 -6.501 1.00 0.00 N ATOM 524 CA TYR A 34 24.029 2.008 -6.993 1.00 0.00 C ATOM 525 C TYR A 34 24.927 2.576 -5.897 1.00 0.00 C ATOM 526 O TYR A 34 24.452 3.443 -5.135 1.00 0.00 O ATOM 527 CB TYR A 34 23.087 3.094 -7.517 1.00 0.00 C ATOM 528 CG TYR A 34 22.164 2.615 -8.615 1.00 0.00 C ATOM 529 CD1 TYR A 34 22.586 2.594 -9.938 1.00 0.00 C ATOM 530 CD2 TYR A 34 20.870 2.182 -8.331 1.00 0.00 C ATOM 531 CE1 TYR A 34 21.751 2.156 -10.948 1.00 0.00 C ATOM 532 CE2 TYR A 34 20.030 1.743 -9.337 1.00 0.00 C ATOM 533 CZ TYR A 34 20.475 1.732 -10.643 1.00 0.00 C ATOM 534 OH TYR A 34 19.641 1.295 -11.647 1.00 0.00 O ATOM 535 OXT TYR A 34 26.096 2.146 -5.811 1.00 0.00 O ATOM 0 H TYR A 34 22.249 1.043 -6.462 1.00 0.00 H new ATOM 0 HA TYR A 34 24.666 1.660 -7.806 1.00 0.00 H new ATOM 0 HB2 TYR A 34 22.488 3.474 -6.690 1.00 0.00 H new ATOM 0 HB3 TYR A 34 23.680 3.929 -7.890 1.00 0.00 H new ATOM 0 HD1 TYR A 34 23.584 2.926 -10.182 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.518 2.190 -7.310 1.00 0.00 H new ATOM 0 HE1 TYR A 34 22.096 2.146 -11.971 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.030 1.410 -9.102 1.00 0.00 H new ATOM 0 HH TYR A 34 18.779 1.031 -11.264 1.00 0.00 H new