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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.0291 K(o=-0.029,f=-1.2) 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= -0.662 F(o=-3.2,f=-0.66) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-0.86,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.367) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 197 N ALA A 15 -4.183 4.083 1.554 1.00 0.00 N ATOM 198 CA ALA A 15 -3.259 3.432 0.631 1.00 0.00 C ATOM 199 C ALA A 15 -2.459 4.463 -0.156 1.00 0.00 C ATOM 200 O ALA A 15 -1.235 4.401 -0.218 1.00 0.00 O ATOM 201 CB ALA A 15 -4.018 2.514 -0.315 1.00 0.00 C ATOM 0 HA ALA A 15 -2.559 2.834 1.214 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.316 2.035 -0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.542 1.751 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.740 3.097 -0.887 1.00 0.00 H new ATOM 207 N SER A 16 -3.165 5.408 -0.758 1.00 0.00 N ATOM 208 CA SER A 16 -2.527 6.462 -1.537 1.00 0.00 C ATOM 209 C SER A 16 -1.569 7.275 -0.671 1.00 0.00 C ATOM 210 O SER A 16 -0.523 7.725 -1.137 1.00 0.00 O ATOM 211 CB SER A 16 -3.582 7.382 -2.153 1.00 0.00 C ATOM 212 OG SER A 16 -2.979 8.401 -2.932 1.00 0.00 O ATOM 0 H SER A 16 -4.183 5.468 -0.723 1.00 0.00 H new ATOM 0 HA SER A 16 -1.955 5.991 -2.337 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.260 6.798 -2.775 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.183 7.832 -1.363 1.00 0.00 H new ATOM 0 HG SER A 16 -3.675 8.974 -3.316 1.00 0.00 H new ATOM 218 N ASN A 17 -1.938 7.459 0.593 1.00 0.00 N ATOM 219 CA ASN A 17 -1.130 8.234 1.529 1.00 0.00 C ATOM 220 C ASN A 17 0.162 7.510 1.907 1.00 0.00 C ATOM 221 O ASN A 17 1.235 8.114 1.919 1.00 0.00 O ATOM 222 CB ASN A 17 -1.945 8.541 2.787 1.00 0.00 C ATOM 223 CG ASN A 17 -2.594 9.911 2.735 1.00 0.00 C ATOM 224 OD1 ASN A 17 -2.013 10.904 3.172 1.00 0.00 O ATOM 225 ND2 ASN A 17 -3.806 9.970 2.196 1.00 0.00 N ATOM 0 H ASN A 17 -2.796 7.080 0.994 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.851 9.164 1.034 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.716 7.781 2.911 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.296 8.482 3.661 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.293 10.864 2.132 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.250 9.121 1.846 1.00 0.00 H new ATOM 232 N VAL A 18 0.061 6.224 2.226 1.00 0.00 N ATOM 233 CA VAL A 18 1.234 5.444 2.599 1.00 0.00 C ATOM 234 C VAL A 18 2.200 5.322 1.425 1.00 0.00 C ATOM 235 O VAL A 18 3.408 5.214 1.621 1.00 0.00 O ATOM 236 CB VAL A 18 0.853 4.043 3.111 1.00 0.00 C ATOM 237 CG1 VAL A 18 -0.014 4.149 4.356 1.00 0.00 C ATOM 238 CG2 VAL A 18 0.145 3.243 2.031 1.00 0.00 C ATOM 0 H VAL A 18 -0.816 5.703 2.234 1.00 0.00 H new ATOM 0 HA VAL A 18 1.726 5.978 3.412 1.00 0.00 H new ATOM 0 HB VAL A 18 1.770 3.516 3.373 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.274 3.149 4.704 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.535 4.674 5.138 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.925 4.699 4.119 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.113 2.257 2.419 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.764 3.764 1.729 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.803 3.133 1.169 1.00 0.00 H new ATOM 248 N GLN A 19 1.658 5.327 0.208 1.00 0.00 N ATOM 249 CA GLN A 19 2.480 5.242 -0.994 1.00 0.00 C ATOM 250 C GLN A 19 3.514 6.354 -1.006 1.00 0.00 C ATOM 251 O GLN A 19 4.677 6.130 -1.339 1.00 0.00 O ATOM 252 CB GLN A 19 1.611 5.351 -2.243 1.00 0.00 C ATOM 253 CG GLN A 19 0.736 4.134 -2.495 1.00 0.00 C ATOM 254 CD GLN A 19 1.514 2.963 -3.061 1.00 0.00 C ATOM 255 OE1 GLN A 19 2.508 3.144 -3.766 1.00 0.00 O ATOM 256 NE2 GLN A 19 1.064 1.752 -2.756 1.00 0.00 N ATOM 0 H GLN A 19 0.655 5.389 0.030 1.00 0.00 H new ATOM 0 HA GLN A 19 2.986 4.277 -0.991 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.974 6.231 -2.155 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.255 5.509 -3.108 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.262 3.833 -1.561 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.063 4.403 -3.186 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.237 1.648 -2.169 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.546 0.925 -3.109 1.00 0.00 H new ATOM 265 N LYS A 20 3.078 7.562 -0.650 1.00 0.00 N ATOM 266 CA LYS A 20 3.972 8.712 -0.615 1.00 0.00 C ATOM 267 C LYS A 20 5.139 8.426 0.319 1.00 0.00 C ATOM 268 O LYS A 20 6.292 8.722 0.011 1.00 0.00 O ATOM 269 CB LYS A 20 3.236 9.975 -0.142 1.00 0.00 C ATOM 270 CG LYS A 20 1.746 9.998 -0.460 1.00 0.00 C ATOM 271 CD LYS A 20 1.472 9.882 -1.951 1.00 0.00 C ATOM 272 CE LYS A 20 1.989 11.091 -2.715 1.00 0.00 C ATOM 273 NZ LYS A 20 1.760 10.960 -4.181 1.00 0.00 N ATOM 0 H LYS A 20 2.115 7.766 -0.383 1.00 0.00 H new ATOM 0 HA LYS A 20 4.339 8.887 -1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.366 10.073 0.936 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.705 10.846 -0.600 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.253 9.179 0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.311 10.924 -0.084 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.943 8.979 -2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.400 9.778 -2.117 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.494 11.991 -2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.055 11.213 -2.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.126 11.804 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.253 10.116 -4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.741 10.869 -4.366 1.00 0.00 H new ATOM 287 N LYS A 21 4.816 7.850 1.469 1.00 0.00 N ATOM 288 CA LYS A 21 5.810 7.496 2.470 1.00 0.00 C ATOM 289 C LYS A 21 6.661 6.320 2.002 1.00 0.00 C ATOM 290 O LYS A 21 7.836 6.205 2.351 1.00 0.00 O ATOM 291 CB LYS A 21 5.112 7.138 3.782 1.00 0.00 C ATOM 292 CG LYS A 21 4.768 8.338 4.649 1.00 0.00 C ATOM 293 CD LYS A 21 3.583 9.109 4.091 1.00 0.00 C ATOM 294 CE LYS A 21 3.134 10.201 5.047 1.00 0.00 C ATOM 295 NZ LYS A 21 1.924 10.913 4.549 1.00 0.00 N ATOM 0 H LYS A 21 3.859 7.616 1.733 1.00 0.00 H new ATOM 0 HA LYS A 21 6.465 8.353 2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.196 6.592 3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.753 6.464 4.350 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.541 8.003 5.661 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.633 8.998 4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.853 9.551 3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.756 8.424 3.904 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.922 9.764 6.023 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.944 10.917 5.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.650 11.650 5.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.133 11.352 3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.143 10.235 4.440 1.00 0.00 H new ATOM 309 N LEU A 22 6.047 5.456 1.206 1.00 0.00 N ATOM 310 CA LEU A 22 6.696 4.263 0.692 1.00 0.00 C ATOM 311 C LEU A 22 7.552 4.578 -0.532 1.00 0.00 C ATOM 312 O LEU A 22 8.466 3.825 -0.864 1.00 0.00 O ATOM 313 CB LEU A 22 5.623 3.220 0.355 1.00 0.00 C ATOM 314 CG LEU A 22 6.029 2.146 -0.653 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.138 1.269 -0.092 1.00 0.00 C ATOM 316 CD2 LEU A 22 4.825 1.301 -1.041 1.00 0.00 C ATOM 0 H LEU A 22 5.081 5.565 0.899 1.00 0.00 H new ATOM 0 HA LEU A 22 7.365 3.865 1.455 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.320 2.728 1.279 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.747 3.741 -0.031 1.00 0.00 H new ATOM 0 HG LEU A 22 6.408 2.642 -1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.410 0.512 -0.827 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.009 1.884 0.135 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.791 0.782 0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.131 0.541 -1.760 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.418 0.818 -0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.063 1.938 -1.489 1.00 0.00 H new ATOM 328 N THR A 23 7.273 5.698 -1.193 1.00 0.00 N ATOM 329 CA THR A 23 8.036 6.075 -2.374 1.00 0.00 C ATOM 330 C THR A 23 9.479 6.376 -1.989 1.00 0.00 C ATOM 331 O THR A 23 10.403 6.133 -2.766 1.00 0.00 O ATOM 332 CB THR A 23 7.415 7.285 -3.112 1.00 0.00 C ATOM 333 OG1 THR A 23 7.723 7.212 -4.509 1.00 0.00 O ATOM 334 CG2 THR A 23 7.930 8.604 -2.555 1.00 0.00 C ATOM 0 H THR A 23 6.534 6.351 -0.934 1.00 0.00 H new ATOM 0 HA THR A 23 8.011 5.230 -3.062 1.00 0.00 H new ATOM 0 HB THR A 23 6.336 7.247 -2.963 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.326 7.979 -4.972 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.472 9.431 -3.097 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.674 8.677 -1.498 1.00 0.00 H new ATOM 0 HG23 THR A 23 9.013 8.650 -2.670 1.00 0.00 H new ATOM 342 N ARG A 24 9.667 6.906 -0.781 1.00 0.00 N ATOM 343 CA ARG A 24 11.001 7.206 -0.285 1.00 0.00 C ATOM 344 C ARG A 24 11.764 5.909 -0.067 1.00 0.00 C ATOM 345 O ARG A 24 12.912 5.767 -0.487 1.00 0.00 O ATOM 346 CB ARG A 24 10.930 7.995 1.024 1.00 0.00 C ATOM 347 CG ARG A 24 10.875 9.501 0.825 1.00 0.00 C ATOM 348 CD ARG A 24 9.539 9.947 0.256 1.00 0.00 C ATOM 349 NE ARG A 24 9.591 11.318 -0.249 1.00 0.00 N ATOM 350 CZ ARG A 24 8.566 11.929 -0.834 1.00 0.00 C ATOM 351 NH1 ARG A 24 7.407 11.300 -0.975 1.00 0.00 N ATOM 352 NH2 ARG A 24 8.699 13.171 -1.278 1.00 0.00 N ATOM 0 H ARG A 24 8.913 7.134 -0.133 1.00 0.00 H new ATOM 0 HA ARG A 24 11.520 7.817 -1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 24 10.049 7.678 1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.799 7.749 1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.049 10.000 1.778 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.677 9.808 0.154 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.245 9.274 -0.550 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.773 9.873 1.028 1.00 0.00 H new ATOM 0 HE ARG A 24 10.464 11.835 -0.146 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.300 10.345 -0.634 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.622 11.772 -1.424 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.589 13.658 -1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.912 13.639 -1.727 1.00 0.00 H new ATOM 366 N ALA A 25 11.107 4.965 0.600 1.00 0.00 N ATOM 367 CA ALA A 25 11.702 3.663 0.869 1.00 0.00 C ATOM 368 C ALA A 25 12.012 2.945 -0.438 1.00 0.00 C ATOM 369 O ALA A 25 13.020 2.251 -0.555 1.00 0.00 O ATOM 370 CB ALA A 25 10.775 2.822 1.732 1.00 0.00 C ATOM 0 H ALA A 25 10.161 5.079 0.964 1.00 0.00 H new ATOM 0 HA ALA A 25 12.635 3.813 1.413 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.235 1.853 1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.597 3.332 2.679 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.827 2.677 1.214 1.00 0.00 H new ATOM 376 N GLN A 26 11.127 3.122 -1.416 1.00 0.00 N ATOM 377 CA GLN A 26 11.293 2.504 -2.724 1.00 0.00 C ATOM 378 C GLN A 26 12.590 2.963 -3.375 1.00 0.00 C ATOM 379 O GLN A 26 13.339 2.161 -3.923 1.00 0.00 O ATOM 380 CB GLN A 26 10.105 2.840 -3.627 1.00 0.00 C ATOM 381 CG GLN A 26 8.866 2.014 -3.331 1.00 0.00 C ATOM 382 CD GLN A 26 7.703 2.359 -4.240 1.00 0.00 C ATOM 383 OE1 GLN A 26 6.879 3.308 -3.811 1.00 0.00 O flip ATOM 384 NE2 GLN A 26 7.546 1.779 -5.314 1.00 0.00 N flip ATOM 0 H GLN A 26 10.285 3.691 -1.324 1.00 0.00 H new ATOM 0 HA GLN A 26 11.337 1.424 -2.587 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.862 3.897 -3.516 1.00 0.00 H new ATOM 0 HB3 GLN A 26 10.394 2.687 -4.667 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.105 0.956 -3.439 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.570 2.169 -2.294 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.204 1.056 -5.604 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.758 2.022 -5.914 1.00 0.00 H new ATOM 393 N GLU A 27 12.839 4.263 -3.338 1.00 0.00 N ATOM 394 CA GLU A 27 14.058 4.806 -3.916 1.00 0.00 C ATOM 395 C GLU A 27 15.285 4.353 -3.126 1.00 0.00 C ATOM 396 O GLU A 27 16.373 4.215 -3.685 1.00 0.00 O ATOM 397 CB GLU A 27 14.004 6.332 -3.974 1.00 0.00 C ATOM 398 CG GLU A 27 12.816 6.872 -4.754 1.00 0.00 C ATOM 399 CD GLU A 27 12.807 8.386 -4.832 1.00 0.00 C ATOM 400 OE1 GLU A 27 12.275 9.027 -3.901 1.00 0.00 O ATOM 401 OE2 GLU A 27 13.333 8.932 -5.825 1.00 0.00 O ATOM 0 H GLU A 27 12.219 4.956 -2.918 1.00 0.00 H new ATOM 0 HA GLU A 27 14.140 4.424 -4.934 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.969 6.724 -2.958 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.924 6.702 -4.427 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.832 6.460 -5.763 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.893 6.531 -4.285 1.00 0.00 H new ATOM 408 N LYS A 28 15.103 4.121 -1.825 1.00 0.00 N ATOM 409 CA LYS A 28 16.207 3.698 -0.968 1.00 0.00 C ATOM 410 C LYS A 28 16.612 2.248 -1.226 1.00 0.00 C ATOM 411 O LYS A 28 17.801 1.932 -1.264 1.00 0.00 O ATOM 412 CB LYS A 28 15.845 3.874 0.504 1.00 0.00 C ATOM 413 CG LYS A 28 16.987 3.518 1.438 1.00 0.00 C ATOM 414 CD LYS A 28 16.671 3.883 2.879 1.00 0.00 C ATOM 415 CE LYS A 28 15.588 2.986 3.458 1.00 0.00 C ATOM 416 NZ LYS A 28 15.327 3.284 4.893 1.00 0.00 N ATOM 0 H LYS A 28 14.208 4.218 -1.346 1.00 0.00 H new ATOM 0 HA LYS A 28 17.058 4.334 -1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.548 4.908 0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.982 3.250 0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.193 2.450 1.370 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.891 4.038 1.121 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.575 3.800 3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.349 4.923 2.929 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.668 3.114 2.888 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.886 1.943 3.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.583 2.651 5.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.198 3.138 5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.018 4.272 4.992 1.00 0.00 H new ATOM 430 N VAL A 29 15.631 1.365 -1.397 1.00 0.00 N ATOM 431 CA VAL A 29 15.921 -0.043 -1.642 1.00 0.00 C ATOM 432 C VAL A 29 16.766 -0.205 -2.897 1.00 0.00 C ATOM 433 O VAL A 29 17.576 -1.127 -2.996 1.00 0.00 O ATOM 434 CB VAL A 29 14.646 -0.902 -1.769 1.00 0.00 C ATOM 435 CG1 VAL A 29 13.884 -0.921 -0.453 1.00 0.00 C ATOM 436 CG2 VAL A 29 13.758 -0.402 -2.894 1.00 0.00 C ATOM 0 H VAL A 29 14.638 1.597 -1.371 1.00 0.00 H new ATOM 0 HA VAL A 29 16.474 -0.399 -0.773 1.00 0.00 H new ATOM 0 HB VAL A 29 14.949 -1.921 -2.010 1.00 0.00 H new ATOM 0 HG11 VAL A 29 12.987 -1.531 -0.560 1.00 0.00 H new ATOM 0 HG12 VAL A 29 14.518 -1.341 0.328 1.00 0.00 H new ATOM 0 HG13 VAL A 29 13.600 0.096 -0.182 1.00 0.00 H new ATOM 0 HG21 VAL A 29 12.867 -1.027 -2.960 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.464 0.629 -2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.304 -0.448 -3.836 1.00 0.00 H new ATOM 446 N LEU A 30 16.565 0.690 -3.859 1.00 0.00 N ATOM 447 CA LEU A 30 17.320 0.649 -5.102 1.00 0.00 C ATOM 448 C LEU A 30 18.816 0.726 -4.810 1.00 0.00 C ATOM 449 O LEU A 30 19.630 0.136 -5.519 1.00 0.00 O ATOM 450 CB LEU A 30 16.916 1.813 -6.013 1.00 0.00 C ATOM 451 CG LEU A 30 15.424 1.910 -6.332 1.00 0.00 C ATOM 452 CD1 LEU A 30 15.102 3.261 -6.954 1.00 0.00 C ATOM 453 CD2 LEU A 30 15.001 0.781 -7.259 1.00 0.00 C ATOM 0 H LEU A 30 15.887 1.450 -3.800 1.00 0.00 H new ATOM 0 HA LEU A 30 17.098 -0.291 -5.608 1.00 0.00 H new ATOM 0 HB2 LEU A 30 17.231 2.745 -5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 30 17.466 1.726 -6.950 1.00 0.00 H new ATOM 0 HG LEU A 30 14.865 1.816 -5.401 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.036 3.315 -7.175 1.00 0.00 H new ATOM 0 HD12 LEU A 30 15.368 4.055 -6.257 1.00 0.00 H new ATOM 0 HD13 LEU A 30 15.671 3.382 -7.876 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.936 0.867 -7.475 1.00 0.00 H new ATOM 0 HD22 LEU A 30 15.566 0.843 -8.189 1.00 0.00 H new ATOM 0 HD23 LEU A 30 15.198 -0.177 -6.778 1.00 0.00 H new ATOM 465 N GLN A 31 19.167 1.463 -3.757 1.00 0.00 N ATOM 466 CA GLN A 31 20.562 1.617 -3.360 1.00 0.00 C ATOM 467 C GLN A 31 21.151 0.274 -2.943 1.00 0.00 C ATOM 468 O GLN A 31 22.357 0.052 -3.051 1.00 0.00 O ATOM 469 CB GLN A 31 20.682 2.625 -2.213 1.00 0.00 C ATOM 470 CG GLN A 31 20.403 4.059 -2.635 1.00 0.00 C ATOM 471 CD GLN A 31 20.566 5.049 -1.497 1.00 0.00 C ATOM 472 OE1 GLN A 31 20.275 4.609 -0.279 1.00 0.00 O flip ATOM 473 NE2 GLN A 31 20.945 6.201 -1.712 1.00 0.00 N flip ATOM 0 H GLN A 31 18.503 1.962 -3.165 1.00 0.00 H new ATOM 0 HA GLN A 31 21.123 1.992 -4.216 1.00 0.00 H new ATOM 0 HB2 GLN A 31 19.988 2.346 -1.420 1.00 0.00 H new ATOM 0 HB3 GLN A 31 21.686 2.567 -1.792 1.00 0.00 H new ATOM 0 HG2 GLN A 31 21.077 4.332 -3.447 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.388 4.127 -3.027 1.00 0.00 H new ATOM 0 HE21 GLN A 31 21.158 6.498 -2.664 1.00 0.00 H new ATOM 0 HE22 GLN A 31 21.046 6.858 -0.938 1.00 0.00 H new ATOM 482 N LYS A 32 20.289 -0.618 -2.466 1.00 0.00 N ATOM 483 CA LYS A 32 20.713 -1.946 -2.038 1.00 0.00 C ATOM 484 C LYS A 32 20.985 -2.837 -3.245 1.00 0.00 C ATOM 485 O LYS A 32 22.022 -3.494 -3.326 1.00 0.00 O ATOM 486 CB LYS A 32 19.638 -2.587 -1.160 1.00 0.00 C ATOM 487 CG LYS A 32 19.235 -1.741 0.037 1.00 0.00 C ATOM 488 CD LYS A 32 17.993 -2.296 0.712 1.00 0.00 C ATOM 489 CE LYS A 32 17.630 -1.503 1.956 1.00 0.00 C ATOM 490 NZ LYS A 32 16.355 -1.976 2.563 1.00 0.00 N ATOM 0 H LYS A 32 19.289 -0.444 -2.366 1.00 0.00 H new ATOM 0 HA LYS A 32 21.632 -1.841 -1.462 1.00 0.00 H new ATOM 0 HB2 LYS A 32 18.755 -2.782 -1.768 1.00 0.00 H new ATOM 0 HB3 LYS A 32 20.000 -3.552 -0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 32 20.056 -1.706 0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 32 19.049 -0.716 -0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 32 17.158 -2.277 0.011 1.00 0.00 H new ATOM 0 HD3 LYS A 32 18.160 -3.339 0.981 1.00 0.00 H new ATOM 0 HE2 LYS A 32 18.434 -1.587 2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 32 17.541 -0.447 1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.881 -1.182 3.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.735 -2.353 1.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.557 -2.724 3.257 1.00 0.00 H new ATOM 504 N LEU A 33 20.039 -2.849 -4.179 1.00 0.00 N ATOM 505 CA LEU A 33 20.158 -3.656 -5.387 1.00 0.00 C ATOM 506 C LEU A 33 21.040 -2.960 -6.418 1.00 0.00 C ATOM 507 O LEU A 33 22.172 -3.375 -6.667 1.00 0.00 O ATOM 508 CB LEU A 33 18.773 -3.912 -5.988 1.00 0.00 C ATOM 509 CG LEU A 33 17.662 -4.180 -4.975 1.00 0.00 C ATOM 510 CD1 LEU A 33 16.309 -4.221 -5.667 1.00 0.00 C ATOM 511 CD2 LEU A 33 17.920 -5.477 -4.222 1.00 0.00 C ATOM 0 H LEU A 33 19.178 -2.306 -4.121 1.00 0.00 H new ATOM 0 HA LEU A 33 20.618 -4.607 -5.117 1.00 0.00 H new ATOM 0 HB2 LEU A 33 18.492 -3.049 -6.591 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.840 -4.765 -6.663 1.00 0.00 H new ATOM 0 HG LEU A 33 17.654 -3.364 -4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 33 15.529 -4.413 -4.930 1.00 0.00 H new ATOM 0 HD12 LEU A 33 16.120 -3.264 -6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 33 16.306 -5.015 -6.414 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.116 -5.648 -3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 33 17.959 -6.306 -4.928 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.870 -5.407 -3.692 1.00 0.00 H new ATOM 523 N TYR A 34 20.508 -1.897 -7.012 1.00 0.00 N ATOM 524 CA TYR A 34 21.231 -1.135 -8.019 1.00 0.00 C ATOM 525 C TYR A 34 22.417 -0.400 -7.399 1.00 0.00 C ATOM 526 O TYR A 34 23.529 -0.970 -7.399 1.00 0.00 O ATOM 527 CB TYR A 34 20.290 -0.135 -8.696 1.00 0.00 C ATOM 528 CG TYR A 34 19.062 -0.777 -9.302 1.00 0.00 C ATOM 529 CD1 TYR A 34 17.908 -0.968 -8.549 1.00 0.00 C ATOM 530 CD2 TYR A 34 19.057 -1.195 -10.627 1.00 0.00 C ATOM 531 CE1 TYR A 34 16.786 -1.556 -9.100 1.00 0.00 C ATOM 532 CE2 TYR A 34 17.937 -1.783 -11.186 1.00 0.00 C ATOM 533 CZ TYR A 34 16.805 -1.961 -10.418 1.00 0.00 C ATOM 534 OH TYR A 34 15.689 -2.547 -10.969 1.00 0.00 O ATOM 535 OXT TYR A 34 22.225 0.737 -6.920 1.00 0.00 O ATOM 0 H TYR A 34 19.573 -1.543 -6.810 1.00 0.00 H new ATOM 0 HA TYR A 34 21.612 -1.831 -8.766 1.00 0.00 H new ATOM 0 HB2 TYR A 34 19.977 0.610 -7.964 1.00 0.00 H new ATOM 0 HB3 TYR A 34 20.836 0.395 -9.477 1.00 0.00 H new ATOM 0 HD1 TYR A 34 17.889 -0.651 -7.517 1.00 0.00 H new ATOM 0 HD2 TYR A 34 19.942 -1.058 -11.230 1.00 0.00 H new ATOM 0 HE1 TYR A 34 15.898 -1.698 -8.501 1.00 0.00 H new ATOM 0 HE2 TYR A 34 17.949 -2.101 -12.218 1.00 0.00 H new ATOM 0 HH TYR A 34 15.867 -2.773 -11.906 1.00 0.00 H new