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= -0.15 K(o=-0.15,f=-2.3!) USER MOD Single : A 19 GLN : amide:sc= -1.1 K(o=-1.1,f=-0.0034) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -153:sc= -0.133 (180deg=-0.745) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.446 K(o=-0.45,f=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ 170:sc= -0.0267 (180deg=-0.154) USER MOD Single : A 31 GLN : amide:sc= -1.23 K(o=-1.2,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 148:sc= -1.8! (180deg=-3.7!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 197 N ALA A 15 -4.788 3.650 -0.086 1.00 0.00 N ATOM 198 CA ALA A 15 -4.158 3.064 -1.264 1.00 0.00 C ATOM 199 C ALA A 15 -3.267 4.086 -1.957 1.00 0.00 C ATOM 200 O ALA A 15 -2.144 3.782 -2.347 1.00 0.00 O ATOM 201 CB ALA A 15 -5.212 2.538 -2.225 1.00 0.00 C ATOM 0 HA ALA A 15 -3.537 2.228 -0.942 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.724 2.104 -3.098 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.810 1.775 -1.727 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.858 3.357 -2.540 1.00 0.00 H new ATOM 207 N SER A 16 -3.783 5.293 -2.120 1.00 0.00 N ATOM 208 CA SER A 16 -3.024 6.369 -2.745 1.00 0.00 C ATOM 209 C SER A 16 -1.794 6.712 -1.909 1.00 0.00 C ATOM 210 O SER A 16 -0.738 7.053 -2.445 1.00 0.00 O ATOM 211 CB SER A 16 -3.903 7.609 -2.916 1.00 0.00 C ATOM 212 OG SER A 16 -3.180 8.666 -3.525 1.00 0.00 O ATOM 0 H SER A 16 -4.725 5.555 -1.829 1.00 0.00 H new ATOM 0 HA SER A 16 -2.695 6.031 -3.728 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.773 7.361 -3.524 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.276 7.932 -1.944 1.00 0.00 H new ATOM 0 HG SER A 16 -3.764 9.447 -3.625 1.00 0.00 H new ATOM 218 N ASN A 17 -1.945 6.618 -0.591 1.00 0.00 N ATOM 219 CA ASN A 17 -0.869 6.943 0.340 1.00 0.00 C ATOM 220 C ASN A 17 0.236 5.885 0.366 1.00 0.00 C ATOM 221 O ASN A 17 1.379 6.195 0.700 1.00 0.00 O ATOM 222 CB ASN A 17 -1.435 7.132 1.748 1.00 0.00 C ATOM 223 CG ASN A 17 -1.765 8.581 2.050 1.00 0.00 C ATOM 224 OD1 ASN A 17 -1.138 9.496 1.517 1.00 0.00 O ATOM 225 ND2 ASN A 17 -2.750 8.796 2.914 1.00 0.00 N ATOM 0 H ASN A 17 -2.809 6.317 -0.141 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.417 7.870 -0.012 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.335 6.527 1.859 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.713 6.767 2.479 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.014 9.750 3.160 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.243 8.007 3.332 1.00 0.00 H new ATOM 232 N VAL A 18 -0.092 4.640 0.022 1.00 0.00 N ATOM 233 CA VAL A 18 0.911 3.579 0.031 1.00 0.00 C ATOM 234 C VAL A 18 2.017 3.878 -0.975 1.00 0.00 C ATOM 235 O VAL A 18 3.190 3.622 -0.711 1.00 0.00 O ATOM 236 CB VAL A 18 0.298 2.190 -0.263 1.00 0.00 C ATOM 237 CG1 VAL A 18 -0.965 1.973 0.557 1.00 0.00 C ATOM 238 CG2 VAL A 18 0.014 2.016 -1.745 1.00 0.00 C ATOM 0 H VAL A 18 -1.027 4.346 -0.261 1.00 0.00 H new ATOM 0 HA VAL A 18 1.331 3.550 1.036 1.00 0.00 H new ATOM 0 HB VAL A 18 1.029 1.435 0.027 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.379 0.990 0.334 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.725 2.033 1.618 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.698 2.740 0.307 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.416 1.030 -1.920 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.689 2.782 -2.073 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.943 2.111 -2.307 1.00 0.00 H new ATOM 248 N GLN A 19 1.634 4.419 -2.129 1.00 0.00 N ATOM 249 CA GLN A 19 2.592 4.777 -3.166 1.00 0.00 C ATOM 250 C GLN A 19 3.643 5.724 -2.604 1.00 0.00 C ATOM 251 O GLN A 19 4.822 5.639 -2.949 1.00 0.00 O ATOM 252 CB GLN A 19 1.871 5.444 -4.334 1.00 0.00 C ATOM 253 CG GLN A 19 2.476 5.118 -5.686 1.00 0.00 C ATOM 254 CD GLN A 19 1.726 5.764 -6.836 1.00 0.00 C ATOM 255 OE1 GLN A 19 2.316 6.105 -7.862 1.00 0.00 O ATOM 256 NE2 GLN A 19 0.419 5.933 -6.674 1.00 0.00 N ATOM 0 H GLN A 19 0.663 4.619 -2.368 1.00 0.00 H new ATOM 0 HA GLN A 19 3.083 3.870 -3.518 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.826 5.135 -4.329 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.885 6.524 -4.190 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.514 5.449 -5.704 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.484 4.037 -5.825 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.030 5.636 -5.808 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.136 6.360 -7.416 1.00 0.00 H new ATOM 265 N LYS A 20 3.200 6.632 -1.739 1.00 0.00 N ATOM 266 CA LYS A 20 4.102 7.592 -1.113 1.00 0.00 C ATOM 267 C LYS A 20 5.168 6.840 -0.337 1.00 0.00 C ATOM 268 O LYS A 20 6.348 7.181 -0.376 1.00 0.00 O ATOM 269 CB LYS A 20 3.346 8.531 -0.163 1.00 0.00 C ATOM 270 CG LYS A 20 1.935 8.899 -0.608 1.00 0.00 C ATOM 271 CD LYS A 20 1.929 9.863 -1.785 1.00 0.00 C ATOM 272 CE LYS A 20 2.011 9.137 -3.119 1.00 0.00 C ATOM 273 NZ LYS A 20 1.922 10.078 -4.269 1.00 0.00 N ATOM 0 H LYS A 20 2.224 6.723 -1.456 1.00 0.00 H new ATOM 0 HA LYS A 20 4.559 8.197 -1.896 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.290 8.062 0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.924 9.447 -0.046 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.396 7.992 -0.882 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.399 9.348 0.228 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.021 10.465 -1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.770 10.550 -1.694 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.949 8.584 -3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.205 8.406 -3.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.982 9.544 -5.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.016 10.588 -4.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.706 10.760 -4.221 1.00 0.00 H new ATOM 287 N LYS A 21 4.726 5.812 0.374 1.00 0.00 N ATOM 288 CA LYS A 21 5.619 4.976 1.159 1.00 0.00 C ATOM 289 C LYS A 21 6.470 4.117 0.229 1.00 0.00 C ATOM 290 O LYS A 21 7.616 3.786 0.535 1.00 0.00 O ATOM 291 CB LYS A 21 4.797 4.107 2.125 1.00 0.00 C ATOM 292 CG LYS A 21 5.347 2.705 2.333 1.00 0.00 C ATOM 293 CD LYS A 21 4.750 1.733 1.328 1.00 0.00 C ATOM 294 CE LYS A 21 3.412 1.194 1.806 1.00 0.00 C ATOM 295 NZ LYS A 21 3.550 0.409 3.065 1.00 0.00 N ATOM 0 H LYS A 21 3.745 5.537 0.422 1.00 0.00 H new ATOM 0 HA LYS A 21 6.288 5.602 1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.744 4.610 3.091 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.777 4.032 1.748 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.432 2.717 2.232 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.124 2.369 3.346 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.621 2.233 0.368 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.440 0.905 1.166 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.723 2.023 1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.976 0.564 1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.786 -0.294 3.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.469 -0.077 3.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.491 1.050 3.882 1.00 0.00 H new ATOM 309 N LEU A 22 5.887 3.766 -0.913 1.00 0.00 N ATOM 310 CA LEU A 22 6.553 2.945 -1.911 1.00 0.00 C ATOM 311 C LEU A 22 7.757 3.676 -2.501 1.00 0.00 C ATOM 312 O LEU A 22 8.790 3.065 -2.777 1.00 0.00 O ATOM 313 CB LEU A 22 5.546 2.565 -3.007 1.00 0.00 C ATOM 314 CG LEU A 22 6.126 2.317 -4.397 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.075 1.127 -4.386 1.00 0.00 C ATOM 316 CD2 LEU A 22 5.008 2.097 -5.405 1.00 0.00 C ATOM 0 H LEU A 22 4.940 4.044 -1.170 1.00 0.00 H new ATOM 0 HA LEU A 22 6.925 2.036 -1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.018 1.666 -2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.804 3.360 -3.082 1.00 0.00 H new ATOM 0 HG LEU A 22 6.694 3.200 -4.692 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.475 0.971 -5.388 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.895 1.322 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.536 0.235 -4.068 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.437 1.921 -6.392 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.415 1.232 -5.108 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.370 2.980 -5.439 1.00 0.00 H new ATOM 328 N THR A 23 7.625 4.986 -2.684 1.00 0.00 N ATOM 329 CA THR A 23 8.710 5.788 -3.236 1.00 0.00 C ATOM 330 C THR A 23 9.878 5.852 -2.257 1.00 0.00 C ATOM 331 O THR A 23 11.039 5.932 -2.662 1.00 0.00 O ATOM 332 CB THR A 23 8.243 7.217 -3.595 1.00 0.00 C ATOM 333 OG1 THR A 23 8.979 7.699 -4.725 1.00 0.00 O ATOM 334 CG2 THR A 23 8.432 8.177 -2.427 1.00 0.00 C ATOM 0 H THR A 23 6.781 5.513 -2.459 1.00 0.00 H new ATOM 0 HA THR A 23 9.037 5.302 -4.155 1.00 0.00 H new ATOM 0 HB THR A 23 7.180 7.169 -3.832 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.678 8.604 -4.949 1.00 0.00 H new ATOM 0 HG21 THR A 23 8.093 9.172 -2.715 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.851 7.829 -1.573 1.00 0.00 H new ATOM 0 HG23 THR A 23 9.487 8.217 -2.156 1.00 0.00 H new ATOM 342 N ARG A 24 9.561 5.820 -0.963 1.00 0.00 N ATOM 343 CA ARG A 24 10.581 5.867 0.077 1.00 0.00 C ATOM 344 C ARG A 24 11.456 4.621 0.017 1.00 0.00 C ATOM 345 O ARG A 24 12.678 4.699 0.128 1.00 0.00 O ATOM 346 CB ARG A 24 9.928 5.985 1.456 1.00 0.00 C ATOM 347 CG ARG A 24 9.022 7.197 1.599 1.00 0.00 C ATOM 348 CD ARG A 24 8.377 7.250 2.973 1.00 0.00 C ATOM 349 NE ARG A 24 7.436 8.361 3.094 1.00 0.00 N ATOM 350 CZ ARG A 24 6.634 8.538 4.139 1.00 0.00 C ATOM 351 NH1 ARG A 24 6.660 7.682 5.153 1.00 0.00 N ATOM 352 NH2 ARG A 24 5.804 9.571 4.172 1.00 0.00 N ATOM 0 H ARG A 24 8.605 5.762 -0.613 1.00 0.00 H new ATOM 0 HA ARG A 24 11.207 6.743 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.348 5.083 1.652 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.708 6.034 2.215 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.599 8.106 1.432 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.247 7.166 0.833 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.857 6.312 3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.152 7.347 3.734 1.00 0.00 H new ATOM 0 HE ARG A 24 7.392 9.039 2.333 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.297 6.885 5.132 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.043 7.821 5.953 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.780 10.231 3.395 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.189 9.706 4.975 1.00 0.00 H new ATOM 366 N ALA A 25 10.816 3.470 -0.146 1.00 0.00 N ATOM 367 CA ALA A 25 11.532 2.208 -0.241 1.00 0.00 C ATOM 368 C ALA A 25 12.452 2.218 -1.454 1.00 0.00 C ATOM 369 O ALA A 25 13.562 1.691 -1.413 1.00 0.00 O ATOM 370 CB ALA A 25 10.554 1.046 -0.322 1.00 0.00 C ATOM 0 H ALA A 25 9.802 3.386 -0.215 1.00 0.00 H new ATOM 0 HA ALA A 25 12.139 2.082 0.656 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.107 0.109 -0.393 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.930 1.033 0.572 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.923 1.162 -1.203 1.00 0.00 H new ATOM 376 N GLN A 26 11.970 2.823 -2.537 1.00 0.00 N ATOM 377 CA GLN A 26 12.735 2.919 -3.774 1.00 0.00 C ATOM 378 C GLN A 26 14.018 3.716 -3.573 1.00 0.00 C ATOM 379 O GLN A 26 15.092 3.291 -3.989 1.00 0.00 O ATOM 380 CB GLN A 26 11.886 3.557 -4.872 1.00 0.00 C ATOM 381 CG GLN A 26 11.100 2.544 -5.687 1.00 0.00 C ATOM 382 CD GLN A 26 9.939 3.168 -6.440 1.00 0.00 C ATOM 383 OE1 GLN A 26 8.913 2.524 -6.665 1.00 0.00 O ATOM 384 NE2 GLN A 26 10.096 4.425 -6.838 1.00 0.00 N ATOM 0 H GLN A 26 11.047 3.256 -2.581 1.00 0.00 H new ATOM 0 HA GLN A 26 13.011 1.909 -4.076 1.00 0.00 H new ATOM 0 HB2 GLN A 26 11.193 4.266 -4.420 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.534 4.126 -5.539 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.769 2.059 -6.398 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.721 1.766 -5.024 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.963 4.921 -6.630 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.350 4.894 -7.352 1.00 0.00 H new ATOM 393 N GLU A 27 13.906 4.884 -2.958 1.00 0.00 N ATOM 394 CA GLU A 27 15.080 5.709 -2.716 1.00 0.00 C ATOM 395 C GLU A 27 16.034 5.023 -1.742 1.00 0.00 C ATOM 396 O GLU A 27 17.248 5.210 -1.813 1.00 0.00 O ATOM 397 CB GLU A 27 14.686 7.088 -2.190 1.00 0.00 C ATOM 398 CG GLU A 27 14.106 7.062 -0.790 1.00 0.00 C ATOM 399 CD GLU A 27 14.001 8.443 -0.172 1.00 0.00 C ATOM 400 OE1 GLU A 27 12.971 9.115 -0.392 1.00 0.00 O ATOM 401 OE2 GLU A 27 14.948 8.853 0.531 1.00 0.00 O ATOM 0 H GLU A 27 13.027 5.278 -2.622 1.00 0.00 H new ATOM 0 HA GLU A 27 15.593 5.842 -3.669 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.563 7.735 -2.199 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.957 7.531 -2.868 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.116 6.606 -0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.728 6.431 -0.155 1.00 0.00 H new ATOM 408 N LYS A 28 15.474 4.228 -0.833 1.00 0.00 N ATOM 409 CA LYS A 28 16.275 3.519 0.160 1.00 0.00 C ATOM 410 C LYS A 28 17.032 2.338 -0.448 1.00 0.00 C ATOM 411 O LYS A 28 18.198 2.118 -0.130 1.00 0.00 O ATOM 412 CB LYS A 28 15.396 3.030 1.307 1.00 0.00 C ATOM 413 CG LYS A 28 16.169 2.258 2.361 1.00 0.00 C ATOM 414 CD LYS A 28 15.299 1.928 3.562 1.00 0.00 C ATOM 415 CE LYS A 28 16.056 1.103 4.589 1.00 0.00 C ATOM 416 NZ LYS A 28 17.236 1.834 5.129 1.00 0.00 N ATOM 0 H LYS A 28 14.470 4.059 -0.764 1.00 0.00 H new ATOM 0 HA LYS A 28 17.010 4.228 0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.910 3.886 1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.606 2.395 0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.556 1.336 1.927 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.029 2.844 2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.948 2.851 4.023 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.416 1.380 3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.386 0.840 5.408 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.385 0.169 4.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.625 1.314 5.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.963 1.915 4.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.946 2.785 5.434 1.00 0.00 H new ATOM 430 N VAL A 29 16.367 1.575 -1.313 1.00 0.00 N ATOM 431 CA VAL A 29 17.002 0.419 -1.940 1.00 0.00 C ATOM 432 C VAL A 29 18.227 0.843 -2.736 1.00 0.00 C ATOM 433 O VAL A 29 19.191 0.091 -2.851 1.00 0.00 O ATOM 434 CB VAL A 29 16.036 -0.371 -2.847 1.00 0.00 C ATOM 435 CG1 VAL A 29 14.988 -1.084 -2.011 1.00 0.00 C ATOM 436 CG2 VAL A 29 15.374 0.536 -3.869 1.00 0.00 C ATOM 0 H VAL A 29 15.399 1.734 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 29 17.306 -0.244 -1.130 1.00 0.00 H new ATOM 0 HB VAL A 29 16.618 -1.116 -3.389 1.00 0.00 H new ATOM 0 HG11 VAL A 29 14.314 -1.637 -2.666 1.00 0.00 H new ATOM 0 HG12 VAL A 29 15.478 -1.777 -1.327 1.00 0.00 H new ATOM 0 HG13 VAL A 29 14.418 -0.351 -1.439 1.00 0.00 H new ATOM 0 HG21 VAL A 29 14.699 -0.050 -4.493 1.00 0.00 H new ATOM 0 HG22 VAL A 29 14.809 1.313 -3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 29 16.138 0.997 -4.495 1.00 0.00 H new ATOM 446 N LEU A 30 18.186 2.050 -3.287 1.00 0.00 N ATOM 447 CA LEU A 30 19.312 2.568 -4.056 1.00 0.00 C ATOM 448 C LEU A 30 20.584 2.515 -3.215 1.00 0.00 C ATOM 449 O LEU A 30 21.691 2.428 -3.745 1.00 0.00 O ATOM 450 CB LEU A 30 19.049 4.009 -4.493 1.00 0.00 C ATOM 451 CG LEU A 30 17.797 4.215 -5.344 1.00 0.00 C ATOM 452 CD1 LEU A 30 17.415 5.687 -5.380 1.00 0.00 C ATOM 453 CD2 LEU A 30 18.017 3.686 -6.752 1.00 0.00 C ATOM 0 H LEU A 30 17.391 2.685 -3.217 1.00 0.00 H new ATOM 0 HA LEU A 30 19.436 1.948 -4.944 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.970 4.633 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.913 4.364 -5.055 1.00 0.00 H new ATOM 0 HG LEU A 30 16.977 3.657 -4.892 1.00 0.00 H new ATOM 0 HD11 LEU A 30 16.521 5.816 -5.990 1.00 0.00 H new ATOM 0 HD12 LEU A 30 17.216 6.036 -4.367 1.00 0.00 H new ATOM 0 HD13 LEU A 30 18.234 6.265 -5.809 1.00 0.00 H new ATOM 0 HD21 LEU A 30 17.115 3.841 -7.344 1.00 0.00 H new ATOM 0 HD22 LEU A 30 18.850 4.216 -7.214 1.00 0.00 H new ATOM 0 HD23 LEU A 30 18.244 2.621 -6.709 1.00 0.00 H new ATOM 465 N GLN A 31 20.409 2.571 -1.898 1.00 0.00 N ATOM 466 CA GLN A 31 21.529 2.531 -0.968 1.00 0.00 C ATOM 467 C GLN A 31 22.131 1.129 -0.882 1.00 0.00 C ATOM 468 O GLN A 31 23.349 0.974 -0.801 1.00 0.00 O ATOM 469 CB GLN A 31 21.081 2.995 0.423 1.00 0.00 C ATOM 470 CG GLN A 31 20.813 4.489 0.507 1.00 0.00 C ATOM 471 CD GLN A 31 20.421 4.931 1.902 1.00 0.00 C ATOM 472 OE1 GLN A 31 21.274 5.284 2.717 1.00 0.00 O ATOM 473 NE2 GLN A 31 19.124 4.912 2.187 1.00 0.00 N ATOM 0 H GLN A 31 19.495 2.645 -1.450 1.00 0.00 H new ATOM 0 HA GLN A 31 22.298 3.207 -1.342 1.00 0.00 H new ATOM 0 HB2 GLN A 31 20.176 2.455 0.703 1.00 0.00 H new ATOM 0 HB3 GLN A 31 21.848 2.730 1.150 1.00 0.00 H new ATOM 0 HG2 GLN A 31 21.704 5.033 0.194 1.00 0.00 H new ATOM 0 HG3 GLN A 31 20.018 4.752 -0.191 1.00 0.00 H new ATOM 0 HE21 GLN A 31 18.451 4.612 1.481 1.00 0.00 H new ATOM 0 HE22 GLN A 31 18.801 5.197 3.111 1.00 0.00 H new ATOM 482 N LYS A 32 21.273 0.111 -0.900 1.00 0.00 N ATOM 483 CA LYS A 32 21.733 -1.272 -0.819 1.00 0.00 C ATOM 484 C LYS A 32 22.292 -1.743 -2.160 1.00 0.00 C ATOM 485 O LYS A 32 23.233 -2.537 -2.207 1.00 0.00 O ATOM 486 CB LYS A 32 20.595 -2.194 -0.359 1.00 0.00 C ATOM 487 CG LYS A 32 19.645 -2.616 -1.472 1.00 0.00 C ATOM 488 CD LYS A 32 18.494 -3.461 -0.945 1.00 0.00 C ATOM 489 CE LYS A 32 18.904 -4.914 -0.743 1.00 0.00 C ATOM 490 NZ LYS A 32 19.926 -5.067 0.330 1.00 0.00 N ATOM 0 H LYS A 32 20.261 0.217 -0.970 1.00 0.00 H new ATOM 0 HA LYS A 32 22.535 -1.317 -0.082 1.00 0.00 H new ATOM 0 HB2 LYS A 32 21.026 -3.087 0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 32 20.023 -1.687 0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 32 19.248 -1.729 -1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 32 20.195 -3.181 -2.224 1.00 0.00 H new ATOM 0 HD2 LYS A 32 18.143 -3.048 0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 32 17.659 -3.413 -1.643 1.00 0.00 H new ATOM 0 HE2 LYS A 32 18.024 -5.506 -0.491 1.00 0.00 H new ATOM 0 HE3 LYS A 32 19.299 -5.311 -1.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 19.795 -5.982 0.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 20.877 -5.027 -0.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 19.820 -4.298 1.022 1.00 0.00 H new ATOM 504 N LEU A 33 21.706 -1.249 -3.247 1.00 0.00 N ATOM 505 CA LEU A 33 22.142 -1.616 -4.591 1.00 0.00 C ATOM 506 C LEU A 33 23.339 -0.777 -5.020 1.00 0.00 C ATOM 507 O LEU A 33 24.451 -1.285 -5.167 1.00 0.00 O ATOM 508 CB LEU A 33 20.998 -1.428 -5.593 1.00 0.00 C ATOM 509 CG LEU A 33 19.655 -2.030 -5.178 1.00 0.00 C ATOM 510 CD1 LEU A 33 18.597 -1.747 -6.231 1.00 0.00 C ATOM 511 CD2 LEU A 33 19.785 -3.528 -4.939 1.00 0.00 C ATOM 0 H LEU A 33 20.926 -0.592 -3.223 1.00 0.00 H new ATOM 0 HA LEU A 33 22.436 -2.665 -4.574 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.860 -0.360 -5.765 1.00 0.00 H new ATOM 0 HB3 LEU A 33 21.295 -1.868 -6.545 1.00 0.00 H new ATOM 0 HG LEU A 33 19.346 -1.562 -4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.648 -2.183 -5.919 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.480 -0.670 -6.349 1.00 0.00 H new ATOM 0 HD13 LEU A 33 18.903 -2.185 -7.181 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.818 -3.935 -4.645 1.00 0.00 H new ATOM 0 HD22 LEU A 33 20.120 -4.015 -5.855 1.00 0.00 H new ATOM 0 HD23 LEU A 33 20.511 -3.708 -4.146 1.00 0.00 H new ATOM 523 N TYR A 34 23.097 0.515 -5.218 1.00 0.00 N ATOM 524 CA TYR A 34 24.140 1.441 -5.636 1.00 0.00 C ATOM 525 C TYR A 34 25.064 1.787 -4.472 1.00 0.00 C ATOM 526 O TYR A 34 24.748 2.739 -3.729 1.00 0.00 O ATOM 527 CB TYR A 34 23.511 2.712 -6.207 1.00 0.00 C ATOM 528 CG TYR A 34 22.586 2.458 -7.376 1.00 0.00 C ATOM 529 CD1 TYR A 34 21.267 2.062 -7.175 1.00 0.00 C ATOM 530 CD2 TYR A 34 23.032 2.611 -8.682 1.00 0.00 C ATOM 531 CE1 TYR A 34 20.423 1.828 -8.244 1.00 0.00 C ATOM 532 CE2 TYR A 34 22.193 2.380 -9.755 1.00 0.00 C ATOM 533 CZ TYR A 34 20.890 1.988 -9.530 1.00 0.00 C ATOM 534 OH TYR A 34 20.051 1.756 -10.596 1.00 0.00 O ATOM 535 OXT TYR A 34 26.097 1.102 -4.313 1.00 0.00 O ATOM 0 H TYR A 34 22.180 0.945 -5.094 1.00 0.00 H new ATOM 0 HA TYR A 34 24.737 0.958 -6.410 1.00 0.00 H new ATOM 0 HB2 TYR A 34 22.955 3.218 -5.418 1.00 0.00 H new ATOM 0 HB3 TYR A 34 24.304 3.390 -6.523 1.00 0.00 H new ATOM 0 HD1 TYR A 34 20.897 1.936 -6.168 1.00 0.00 H new ATOM 0 HD2 TYR A 34 24.052 2.916 -8.862 1.00 0.00 H new ATOM 0 HE1 TYR A 34 19.402 1.521 -8.072 1.00 0.00 H new ATOM 0 HE2 TYR A 34 22.556 2.506 -10.765 1.00 0.00 H new ATOM 0 HH TYR A 34 20.535 1.915 -11.433 1.00 0.00 H new